Hello siesta user,
I need help in one matter. I am doing calculations on SmS (samarium Sulphide
) and TmSe, mixed valent compound in bulk. The SmS is non metal at ambient
pressure and temperature. I did calculation of SmS with LSD approximation i.e
in LDA I consider spin polarization true. But when I plot the DOS of SmS, the
Fermi level is filled, i.e. it shows metallic behavior. Why this happen I dont
know. Then I search the literature, and I found that the calculations are made
with LSD-SIC approximation. Can we choose some thing similar with the help of
siesta also. Please help me in this matter. I am attaching the files used in
SmS calculations.
One more thing, I am also doing the lattice vibrations using VIBRA. But is
this package considers LO-TO splitting at zone center. If not how can I get the
LO-TO splitting at zone center.
With regards
Bipul
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NOWS ca rel nc ATM 3.2.2 16-AUG-06 Troullier-Martins 3s 2.00r r= 1.78/3p 4.00r r= 1.69/3d 0.00r r= 1.69/4f 0.00r r= 1.69/ 4 3 1084 0.154922011042E-03 0.125000000000E-01 6.00000000000 Radial grid follows 0.194867900846E-05 0.392186938141E-05 0.591987943383E-05 0.794302135888E-05 0.999161127660E-05 0.120659692833E-04 0.141664195017E-04 0.162932901314E-04 0.184469135002E-04 0.206276261162E-04 0.228357687202E-04 0.250716863389E-04 0.273357283390E-04 0.296282484817E-04 0.319496049779E-04 0.343001605443E-04 0.366802824600E-04 0.390903426239E-04 0.415307176128E-04 0.440017887402E-04 0.465039421160E-04 0.490375687069E-04 0.516030643970E-04 0.542008300503E-04 0.568312715730E-04 0.594947999770E-04 0.621918314439E-04 0.649227873904E-04 0.676880945339E-04 0.704881849593E-04 0.733234961865E-04 0.761944712385E-04 0.791015587111E-04 0.820452128426E-04 0.850258935850E-04 0.880440666756E-04 0.911002037102E-04 0.941947822164E-04 0.973282857283E-04 0.100501203862E-03 0.103714032393E-03 0.106967273332E-03 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sms.fdf
Description: 3837871275-sms.fdf
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155.78890 164.74118
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-4.56007 -4.52573 -4.45032 -4.44563
-4.43750 2.34943 2.53007 3.96182 6.41282 15.08535
15.69691 19.26158 20.34905 23.89491
25.73463 27.04014 27.89604 29.17249 29.24935 30.39654
33.14681 45.54706 50.19363 53.36554
140.86405 141.23117 141.96487 142.34421 142.64278 143.17306
144.45317 145.32138 154.21125 -15.89325
-7.50949 -6.70450 -6.48953 2.59338 3.14005 4.14733
6.73766 7.93844 8.16275 8.21976
8.36795 8.45995 8.49935 8.68380 15.76337 16.41671
19.77433 24.09421 27.61590 28.97360
29.92529 30.07086 31.41583 31.80477 33.15993 35.56795
46.60659 51.55385 54.72274 151.57949
152.21832 153.05193 153.51065 153.61109 154.00721 155.61960
156.05488 165.72676
129 -15.80667 -8.16762 -6.53872 -6.36567 -4.68198 -4.65398
-4.58792 -4.54961 -4.46517 -4.43781
-4.40138 1.23660 3.03196 5.02857 6.69479 16.03928
16.52045 20.27649 20.59390 24.44498
24.49687 26.55809 29.15281 29.44555 30.12826 32.66481
36.84844 43.01208 51.08517 54.67107
140.77939 141.52812 141.70778 142.04722 143.25067 143.81948
144.51043 145.34117 148.60495 -15.88775
-7.97346 -6.51924 -6.33690 1.45381 3.61992 5.43231
6.56537 7.96412 8.02797 8.17825
8.39758 8.47578 8.59163 9.22248 16.99219 17.36884
20.87566 24.45366 26.30400 28.05095
29.25364 32.20396 32.30044 32.56443 35.25967 38.82710
43.77903 52.88394 56.06140 151.83460
152.30170 152.78667 153.01068 154.11684 154.89703 155.70681
156.48257 159.52482
130 -15.84521 -8.10028 -6.51897 -6.37651 -4.67801 -4.65649
-4.58541 -4.55271 -4.43865 -4.43424
-4.38827 1.02407 3.13205 4.50384 6.82487 15.29170
19.33437 20.06909 20.32839 23.34461
26.18878 26.87579 29.54191 29.98683 30.60626 32.18240
41.02520 45.48626 53.46009 54.42335
140.82284 141.58170 141.81757 142.23508 142.87184 143.75232
144.35916 148.60226 152.81014 -15.92311
-7.90912 -6.44722 -6.37768 1.29372 3.45843 5.00343
7.01547 7.90630 7.98394 8.31495
8.37445 8.47919 8.71437 9.02964 16.05029 20.63273
20.64528 23.23432 27.44138 29.10096
29.25275 32.46573 32.61774 33.08047 34.79594 42.88390
46.33267 55.55357 55.59246 151.88714
152.34828 152.87937 153.25352 153.76475 154.64366 155.58808
159.51519 164.34468
131 -15.88306 -7.75330 -6.55559 -6.46115 -4.67297 -4.63121
-4.58774 -4.53405 -4.46587 -4.36011
-4.33741 1.10099 3.81647 4.01572 6.95203 15.67205
16.38151 20.30810 22.83041 23.68754
25.71049 27.79418 28.70257 28.87628 30.00062 34.13680
35.14021 47.31578 47.81079 52.02284
140.61403 141.54765 141.98544 142.20073 143.57032 143.73519
144.46715 146.92931 151.35230 -15.96170
-7.59758 -6.41898 -6.39698 1.59960 4.02046 4.45744
7.25461 7.99415 8.10957 8.25527
8.37611 8.44477 8.69487 8.71691 16.33077 17.11237
23.97061 24.05962 27.00888 28.75864
30.31592 31.30971 31.70652 32.87644 36.21407 37.07606
48.50336 49.32546 52.87934 151.61787
152.35143 152.80906 153.35786 154.60187 154.64799 155.68696
157.78392 162.80077
132 -15.88093 -7.44179 -6.68175 -6.39361 -4.68166 -4.60354
-4.59263 -4.51817 -4.48320 -4.33416
-4.27219 0.79104 3.85737 5.44237 7.96089 16.36578
18.86901 20.56186 23.01552 24.72098
25.83368 25.96026 27.81802 29.46618 30.47878 36.06683
37.54786 45.56756 50.60057 57.86430
140.35933 140.80162 141.61355 142.23988 142.75631 143.39012
144.42372 144.77938 146.37441 -15.96438
-7.31307 -6.53616 -6.24180 1.67179 3.94584 5.54427
7.21949 8.05451 8.29876 8.30465
8.37061 8.44488 8.62914 9.67940 17.05931 19.76229
23.94823 24.94404 27.48583 28.52908
29.39725 30.12033 32.21289 33.21609 37.64143 39.64599
46.37645 51.97103 59.22020 151.36356
151.52235 152.43030 153.22903 153.91112 154.40687 155.13346
155.92562 157.56728
133 -15.80762 -7.67674 -6.78458 -6.55421 -4.65867 -4.65143
-4.56006 -4.52574 -4.45029 -4.44565
-4.43753 2.34935 2.53022 3.96193 6.41281 15.08557
15.69709 19.26166 20.34905 23.89517
25.73468 27.04023 27.89602 29.17248 29.24933 30.39647
33.14697 45.54688 50.19384 53.36487
140.86406 141.23114 141.96495 142.34401 142.64290 143.17320
144.45321 145.32156 154.21097 -15.89326
-7.50952 -6.70449 -6.48948 2.59349 3.13989 4.14750
6.73769 7.93844 8.16275 8.21975
8.36795 8.45992 8.49936 8.68380 15.76361 16.41690
19.77442 24.09452 27.61591 28.97340
29.92550 30.07091 31.41581 31.80475 33.15984 35.56811
46.60643 51.55402 54.72204 151.57952
152.21828 153.05203 153.51042 153.61119 154.00736 155.61967
156.05507 165.72646
134 -15.84650 -7.11584 -6.91147 -6.66074 -4.67667 -4.62046
-4.55780 -4.51074 -4.47822 -4.38251
-4.37142 1.31635 3.82487 4.52575 6.37170 15.17445
17.73231 18.67918 20.60181 24.27267
26.28008 26.85666 27.49163 29.00197 29.59003 31.15680
35.61973 46.49906 48.54026 55.06995
140.12891 141.01986 141.75416 142.14830 142.18880 142.78279
143.00982 144.62926 153.29090 -15.93280
-7.01759 -6.75796 -6.52344 2.37382 3.61154 4.50955
6.81900 8.02240 8.07670 8.20737
8.51596 8.54187 8.54422 8.61238 15.72585 18.50736
19.22090 24.98767 28.51344 29.23226
29.30176 29.83508 31.68624 32.51175 32.66837 37.77488
47.56524 49.81103 56.34292 150.79993
152.10449 152.63297 152.73330 153.30216 153.84049 153.85474
155.78891 164.74118
135 -15.88092 -7.44178 -6.68172 -6.39365 -4.68166 -4.60355
-4.59265 -4.51816 -4.48318 -4.33419
-4.27217 0.79102 3.85735 5.44239 7.96075 16.36563
18.86878 20.56186 23.01508 24.72081
25.83361 25.96044 27.81802 29.46621 30.47864 36.06696
37.54779 45.56781 50.60024 57.86377
140.35936 140.80157 141.61358 142.23973 142.75631 143.39010
144.42361 144.77940 146.37456 -15.96437
-7.31306 -6.53613 -6.24185 1.67178 3.94583 5.54428
7.21942 8.05451 8.29876 8.30468
8.37061 8.44488 8.62914 9.67930 17.05916 19.76200
23.94780 24.94388 27.48601 28.52900
29.39726 30.12034 32.21289 33.21600 37.64159 39.64590
46.37667 51.97073 59.21970 151.36360
151.52228 152.43031 153.22886 153.91114 154.40683 155.13337
155.92559 157.56745
136 -15.88306 -7.75330 -6.55559 -6.46114 -4.67297 -4.63122
-4.58775 -4.53405 -4.46586 -4.36012
-4.33741 1.10098 3.81648 4.01574 6.95203 15.67205
16.38156 20.30809 22.83044 23.68752
25.71050 27.79418 28.70255 28.87626 30.00064 34.13686
35.14027 47.31575 47.81075 52.02290
140.61402 141.54765 141.98545 142.20074 143.57030 143.73518
144.46710 146.92932 151.35252 -15.96170
-7.59759 -6.41898 -6.39697 1.59959 4.02048 4.45746
7.25461 7.99414 8.10958 8.25527
8.37611 8.44477 8.69487 8.71690 16.33076 17.11242
23.97062 24.05961 27.00889 28.75866
30.31589 31.30970 31.70650 32.87646 36.21414 37.07610
48.50337 49.32541 52.87938 151.61788
152.35143 152.80907 153.35785 154.60185 154.64799 155.68691
157.78394 162.80098
137 -15.84522 -8.10031 -6.51892 -6.37650 -4.67800 -4.65648
-4.58541 -4.55271 -4.43866 -4.43422
-4.38829 1.02412 3.13190 4.50393 6.82493 15.29183
19.33460 20.06900 20.32837 23.34482
26.18882 26.87602 29.54188 29.98679 30.60610 32.18246
41.02508 45.48640 53.46024 54.42343
140.82280 141.58180 141.81757 142.23503 142.87183 143.75251
144.35919 148.60240 152.81070 -15.92312
-7.90915 -6.44717 -6.37767 1.29378 3.45824 5.00351
7.01553 7.90629 7.98395 8.31494
8.37446 8.47920 8.71438 9.02965 16.05045 20.63298
20.64521 23.23457 27.44136 29.10091
29.25295 32.46572 32.61771 33.08036 34.79600 42.88377
46.33282 55.55368 55.59253 151.88709
152.34837 152.87939 153.25345 153.76473 154.64387 155.58812
159.51535 164.34527
138 -15.80668 -8.16766 -6.53870 -6.36561 -4.68198 -4.65397
-4.58791 -4.54962 -4.46520 -4.43778
-4.40141 1.23668 3.03182 5.02864 6.69495 16.03965
16.52052 20.27671 20.59380 24.44522
24.49695 26.55806 29.15297 29.44555 30.12817 32.66504
36.84851 43.01173 51.08536 54.67120
140.77936 141.52820 141.70778 142.04739 143.25076 143.81960
144.51040 145.34096 148.60510 -15.88776
-7.97349 -6.51922 -6.33684 1.45388 3.61974 5.43240
6.56548 7.96412 8.02799 8.17821
8.39758 8.47576 8.59164 9.22257 16.99254 17.36899
20.87591 24.45389 26.30404 28.05084
29.25362 32.20397 32.30062 32.56434 35.25990 38.82715
43.77868 52.88408 56.06152 151.83453
152.30180 152.78671 153.01088 154.11693 154.89716 155.70678
156.48233 159.52498
139 -15.80668 -8.16766 -6.53870 -6.36561 -4.68198 -4.65397
-4.58791 -4.54962 -4.46517 -4.43777
-4.40144 1.23668 3.03182 5.02866 6.69494 16.03965
16.52054 20.27676 20.59381 24.44523
24.49695 26.55807 29.15296 29.44555 30.12819 32.66503
36.84853 43.01178 51.08543 54.67120
140.77934 141.52820 141.70781 142.04738 143.25077 143.81959
144.51040 145.34097 148.60511 -15.88776
-7.97349 -6.51922 -6.33684 1.45387 3.61975 5.43242
6.56547 7.96415 8.02796 8.17820
8.39758 8.47576 8.59165 9.22257 16.99255 17.36900
20.87595 24.45392 26.30407 28.05083
29.25361 32.20397 32.30061 32.56436 35.25989 38.82718
43.77874 52.88416 56.06151 151.83451
152.30181 152.78672 153.01088 154.11693 154.89717 155.70678
156.48233 159.52498
140 -15.88092 -7.44179 -6.68175 -6.39361 -4.68166 -4.60355
-4.59264 -4.51817 -4.48318 -4.33414
-4.27222 0.79103 3.85737 5.44239 7.96088 16.36582
18.86902 20.56187 23.01554 24.72098
25.83366 25.96024 27.81802 29.46618 30.47878 36.06684
37.54786 45.56768 50.60049 57.86428
140.35931 140.80162 141.61356 142.23986 142.75632 143.39010
144.42374 144.77942 146.37441 -15.96438
-7.31307 -6.53617 -6.24180 1.67179 3.94584 5.54429
7.21949 8.05452 8.29879 8.30466
8.37060 8.44487 8.62913 9.67939 17.05933 19.76230
23.94826 24.94406 27.48581 28.52908
29.39725 30.12034 32.21288 33.21610 37.64143 39.64599
46.37658 51.97095 59.22019 151.36354
151.52236 152.43029 153.22901 153.91111 154.40688 155.13349
155.92563 157.56728
141 -15.91359 -7.29950 -6.40616 -6.40612 -4.69059 -4.59425
-4.59425 -4.51073 -4.48761 -4.20645
-4.20640 -0.05619 4.17982 8.53460 8.53472 19.84230
22.11575 22.94477 25.22501 25.22544
25.36577 28.07525 28.07538 29.59138 42.20665 46.64731
47.31963 47.32016 73.53524 73.53639
139.78787 139.97083 139.97087 141.91276 142.27419 142.30161
142.30173 143.43748 143.69368 -15.99870
-7.19370 -6.19526 -6.19521 1.05908 3.90676 7.28652
7.28658 7.97113 8.37238 8.37241
8.54428 8.55049 10.13868 10.13877 22.33042 23.28816
26.66059 26.66099 28.41107 29.40399
30.19974 30.19992 32.51300 43.45538 47.52202 48.85416
48.85468 74.67974 74.68086 150.65329
150.65336 150.79265 152.39907 153.06407 153.44394 153.44410
154.53654 154.87545
142 -15.88092 -7.44179 -6.68175 -6.39361 -4.68166 -4.60355
-4.59264 -4.51817 -4.48318 -4.33414
-4.27222 0.79103 3.85737 5.44239 7.96088 16.36582
18.86902 20.56187 23.01554 24.72098
25.83366 25.96024 27.81802 29.46618 30.47878 36.06684
37.54786 45.56768 50.60049 57.86428
140.35931 140.80162 141.61356 142.23986 142.75632 143.39010
144.42374 144.77942 146.37441 -15.96438
-7.31307 -6.53617 -6.24180 1.67179 3.94584 5.54429
7.21949 8.05452 8.29879 8.30466
8.37060 8.44487 8.62913 9.67939 17.05933 19.76230
23.94826 24.94406 27.48581 28.52908
29.39725 30.12034 32.21288 33.21610 37.64143 39.64599
46.37658 51.97095 59.22019 151.36354
151.52236 152.43029 153.22901 153.91111 154.40688 155.13349
155.92563 157.56728
143 -15.80668 -8.16766 -6.53870 -6.36561 -4.68198 -4.65397
-4.58791 -4.54962 -4.46517 -4.43777
-4.40144 1.23668 3.03182 5.02866 6.69494 16.03965
16.52054 20.27676 20.59381 24.44523
24.49695 26.55807 29.15296 29.44555 30.12819 32.66503
36.84853 43.01178 51.08543 54.67120
140.77934 141.52820 141.70781 142.04738 143.25077 143.81959
144.51040 145.34097 148.60511 -15.88776
-7.97349 -6.51922 -6.33684 1.45387 3.61975 5.43242
6.56547 7.96415 8.02796 8.17820
8.39758 8.47576 8.59165 9.22257 16.99255 17.36900
20.87595 24.45392 26.30407 28.05083
29.25361 32.20397 32.30061 32.56436 35.25989 38.82718
43.77874 52.88416 56.06151 151.83451
152.30181 152.78672 153.01088 154.11693 154.89717 155.70678
156.48233 159.52498
144 -15.76780 -8.49895 -6.34096 -6.34096 -4.69475 -4.69474
-4.59103 -4.57167 -4.45444 -4.45440
-4.45133 0.66812 3.38652 6.05974 6.05976 16.67880
20.57834 21.71697 21.71705 21.94401
21.94402 27.10853 29.94684 29.94686 32.27292 39.85704
45.48690 56.06758 56.06771 61.74027
140.32301 140.50214 140.50216 141.74241 142.37907 142.37907
143.97566 143.97567 149.61983 -15.84727
-8.26904 -6.37874 -6.37873 0.85197 4.18809 6.04861
6.04863 7.86312 7.86316 8.04656
8.43090 8.48672 9.21129 9.21129 18.09477 21.94669
21.94670 23.84311 23.84321 27.77759
29.35989 32.65465 32.65466 35.04644 39.95379 47.42624
58.32299 58.32312 62.96034 151.36524
151.46316 151.46317 152.49985 153.29125 153.29125 155.09061
155.09063 160.56426
Siesta Version: siesta-2.0-release Architecture : intel-mkl Compiler flags: ifort -static -static-libcxa -w -mp1 -tpp6 -O2 SERIAL version
* Running in serial mode
>> Start of run: 26-AUG-2006 19:19:21
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
# -----------------------------------------------------------------------------
# FDF fo
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName sms
SystemLabel sms
NumberOfAtoms 2
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 62 Sm
2 16 S
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Sm 2 # Species label, number of l-shells
n=6 0 2 P 2 # n, l, Nzeta, Polarization, NzetaPol
6.982 5.645
1.000 1.000
n=4 3 2 P 1 # n, l, Nzeta
5.044 2.803
1.000 1.000
S 2
n=3 0 2
5.64483 3.02914
1.00 1.00
n=3 1 2
7.25855 2.85547
1.00 1.00
%endblock PAO.Basis
LatticeConstant 5.9510 Ang
%block LatticeVectors
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
%endblock LatticeVectors
MeshCutoff 250.00 Ry
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.NumberPulay 8 # Number of pulay mixing steps
DM.UseSaveDM .false. # tells if already existing density
matrix is to be used or not
WriteCoorXmol
WriteMullikenPop 1
WriteForces .true.
ElectronicTemperature 30 meV
xc.functional LDA
xc.authors CA
# WriteCoorStep .true.
#AtomCoorFormatOut Ang
SolutionMethod Diagon # OrderN or Diagon
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.0000 1
0.5000 0.5000 0.5000 2
%endblock AtomicCoordinatesAndAtomicSpecies
Diag.DivideAndConquer .false.
SpinPolarized .true.
#%block ProjectedDensityOfStates
# -20.00 10.00 0.2 500 eV
#%endblock ProjectedDensityOfStates
MD.TypeOfRun CG # Type of dynamics:
MD.NumCGsteps 180 # Number of CG steps for
MD.MaxCGDispl 0.4 Ang # Maximum atomic displacement
MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
MD.MaxStressTol 0.01 GPa
MD.VariableCell .true.
%block kgrid_Monkhorst_Pack
6 0 0 0.0
0 6 0 0.0
0 0 6 0.0
%endblock kgrid_Monkhorst_Pack
WriteKpoints .true.
WriteEigenvalues .true.
WriteKbands .true.
WriteBands .true.
%block BandLines
1 1.00 1.00 1.00 L
25 2.00 2.00 2.00 \Gamma
25 2.00 0.00 0.00 X
25 2.00 1.00 0.00 W
25 1.00 1.00 1.00 L
25 1.00 1.00 0.00 K
25 0.00 0.00 0.00 \Gamma
%endblock BandLines
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: sms
reinit: -----------------------------------------------------------------------
reinit: System Label: sms
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Sm Atomic number: 62
Species number: 2 Label: S Atomic number: 16
Ground state valence configuration: 6s02 4f06
Reading pseudopotential information in formatted form from Sm.psf
Ground state valence configuration: 3s02 3p04
Reading pseudopotential information in formatted form from S.psf
For Sm, standard SIESTA heuristics set lmxkb to 5
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: For Sm lmxkb would have been set to 5
Setting it to maximum value of 3 (f projector)
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
Warning: Empty PAO shell. l = 2
Will have a KB projector anyway...
For S, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Sm Z= 62 Mass= 150.36 Charge= 0.0000
Lmxo=3 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=2
vcte: 0.0000
rinn: 0.0000
rcs: 6.9820 5.6450
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=6
L=2 Nsemic=0 Cnfigmx=5
L=3 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 5.0440 2.8030
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Sm (Z = 62)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
6s( 2.00) rc: 3.00
6p( 0.00) rc: 3.48
5d( 0.00) rc: 3.23
4f( 6.00) rc: 3.23
Total valence charge: 8.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 5.9617
V l=1 = -2*Zval/r beyond r= 5.9617
V l=2 = -2*Zval/r beyond r= 5.9617
V l=3 = -2*Zval/r beyond r= 5.9617
All V_l potentials equal beyond r= 3.4396
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 5.9617
Using large-core scheme for Vlocal
atom: Estimated core radius 5.96172
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 6.42605
atom: Maximum radius for r*vlocal+2*Zval: 6.03671
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 3.571031 el= -0.273176 Ekb= 1.536012 kbcos= 0.307510
l= 1 rc= 3.571031 el= -0.092084 Ekb= 1.312683 kbcos= 0.271219
l= 2 rc= 3.571031 el= -0.135999 Ekb= -2.244915 kbcos= -0.538888
l= 3 rc= 3.482861 el= -0.203580 Ekb=-12.760674 kbcos= -0.829579
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 6s
izeta = 1
lambda = 1.000000
rc = 7.013662
energy = -0.225243
kinetic = 0.250642
potential(screened) = -0.475885
potential(ionic) = -4.497549
izeta = 2
rmatch = 5.742293
splitnorm = 0.700648
energy = 0.627614
kinetic = 1.192750
potential(screened) = -0.565136
potential(ionic) = -4.996974
SPLIT: Orbitals with angular momentum L= 3
SPLIT: Basis orbitals for state 4f
izeta = 1
lambda = 1.000000
rc = 5.067551
energy = -0.201773
kinetic = 10.076635
potential(screened) = -10.278408
potential(ionic) = -17.839577
izeta = 2
rmatch = 2.851518
splitnorm = 0.038114
energy = -0.093870
kinetic = 11.225608
potential(screened) = -11.319478
potential(ionic) = -19.081558
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
izeta = 1
rc = 7.013662
energy = -0.042773
kinetic = 0.443751
potential(screened) = -0.486524
potential(ionic) = -4.316440
POLgen: Polarization orbital for state 6s
izeta = 2
rmatch = 6.671599
splitnorm = 0.200000
energy = 0.036666
kinetic = 0.579925
potential(screened) = -0.543259
potential(ionic) = -4.676284
POLgen: Perturbative polarization orbital with L= 4
POLgen: Polarization orbital for state 4f
izeta = 1
rc = 5.067551
energy = 4.132721
kinetic = 11.865334
potential(screened) = -7.732612
potential(ionic) = -14.783908
atom: Total number of Sankey-type orbitals: 31
atm_pop: Valence configuration(local Pseudopot. screening):
6s( 2.00)
6p( 0.00)
5d( 0.00)
4f( 6.00)
Vna: chval, zval: 8.00000 8.00000
Vna: Cut-off radius for the neutral-atom potential: 7.013662
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
S Z= 16 Mass= 32.070 Charge= 0.0000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 5.6448 3.0291
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 7.2585 2.8555
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for S (Z = 16)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
3s( 2.00) rc: 1.78
3p( 4.00) rc: 1.69
3d( 0.00) rc: 1.69
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 2.0439
V l=1 = -2*Zval/r beyond r= 2.0439
V l=2 = -2*Zval/r beyond r= 2.0439
All V_l potentials equal beyond r= 1.7591
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.0439
VLOCAL1: 99.0% of the norm of Vloc inside 14.027 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 31.968 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.12196
atom: Maximum radius for r*vlocal+2*Zval: 1.84934
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.203046 el= -1.269005 Ekb= 6.455296 kbcos= 0.357001
l= 1 rc= 2.316007 el= -0.522754 Ekb= 2.516352 kbcos= 0.317468
l= 2 rc= 2.345140 el= 0.002354 Ekb= -3.958439 kbcos= -0.047496
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
izeta = 1
lambda = 1.000000
rc = 5.625916
energy = -1.268214
kinetic = 0.787834
potential(screened) = -2.056048
potential(ionic) = -7.048835
izeta = 2
rmatch = 3.011264
splitnorm = 0.332356
energy = -0.885888
kinetic = 1.668532
potential(screened) = -2.554420
potential(ionic) = -7.927349
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
izeta = 1
lambda = 1.000000
rc = 7.223863
energy = -0.521920
kinetic = 1.398236
potential(screened) = -1.920156
potential(ionic) = -6.499538
izeta = 2
rmatch = 2.864395
splitnorm = 0.461079
energy = 0.127434
kinetic = 3.210425
potential(screened) = -3.082991
potential(ionic) = -8.493772
atom: Total number of Sankey-type orbitals: 8
atm_pop: Valence configuration(local Pseudopot. screening):
3s( 2.00)
3p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 7.223863
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 62 Sm # Species index, atomic number, species label
2 16 S # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Sm 2 # Species label, number of l-shells
n=6 0 2 P 2 # n, l, Nzeta, Polarization, NzetaPol
7.014 5.742
1.000 1.000
n=4 3 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
5.068 2.852
1.000 1.000
S 2 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.626 3.011
1.000 1.000
n=3 1 2 # n, l, Nzeta
7.224 2.864
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Fractional
redata: Number of spin components = 2
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Mesh Cutoff = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 200
redata: Performing Pulay mixing using = 8 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.3000
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000100
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Antiferro initial spin density = F
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0022 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = T
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.7559 Bohr
redata: Maximum number of CG moves = 180
redata: Force tolerance = 0.0004 Ry/Bohr
redata: Stress tolerance = 0.0100 GPa
redata: ***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 5.62288 5.62288 5.62288 2 2
initatomlists: Number of atoms, orbitals, and projectors: 2 39 25
siesta: System type = bulk
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.372477 0.000000 0.000000 0.004630
siesta: 2 -0.279358 0.093119 -0.093119 0.004630
siesta: 3 -0.186239 0.186239 -0.186239 0.004630
siesta: 4 -0.093119 0.279358 -0.279358 0.004630
siesta: 5 0.000000 0.372477 -0.372477 0.004630
siesta: 6 0.093119 0.465596 -0.465596 0.004630
siesta: 7 -0.279358 -0.093119 0.093119 0.004630
siesta: 8 -0.186239 0.000000 0.000000 0.004630
siesta: 9 -0.093119 0.093119 -0.093119 0.004630
siesta: 10 0.000000 0.186239 -0.186239 0.004630
siesta: 11 0.093119 0.279358 -0.279358 0.004630
siesta: 12 0.186239 0.372477 -0.372477 0.004630
siesta: 13 -0.186239 -0.186239 0.186239 0.004630
siesta: 14 -0.093119 -0.093119 0.093119 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.093119 0.093119 -0.093119 0.004630
siesta: 17 0.186239 0.186239 -0.186239 0.004630
siesta: 18 0.279358 0.279358 -0.279358 0.004630
siesta: 19 -0.093119 -0.279358 0.279358 0.004630
siesta: 20 0.000000 -0.186239 0.186239 0.004630
siesta: 21 0.093119 -0.093119 0.093119 0.004630
siesta: 22 0.186239 0.000000 0.000000 0.004630
siesta: 23 0.279358 0.093119 -0.093119 0.004630
siesta: 24 0.372477 0.186239 -0.186239 0.004630
siesta: 25 0.000000 -0.372477 0.372477 0.004630
siesta: 26 0.093119 -0.279358 0.279358 0.004630
siesta: 27 0.186239 -0.186239 0.186239 0.004630
siesta: 28 0.279358 -0.093119 0.093119 0.004630
siesta: 29 0.372477 0.000000 0.000000 0.004630
siesta: 30 0.465596 0.093119 -0.093119 0.004630
siesta: 31 0.093119 -0.465596 0.465596 0.004630
siesta: 32 0.186239 -0.372477 0.372477 0.004630
siesta: 33 0.279358 -0.279358 0.279358 0.004630
siesta: 34 0.372477 -0.186239 0.186239 0.004630
siesta: 35 0.465596 -0.093119 0.093119 0.004630
siesta: 36 0.558716 0.000000 0.000000 0.004630
siesta: 37 -0.465596 0.093119 0.093119 0.009259
siesta: 38 -0.372477 0.186239 0.000000 0.009259
siesta: 39 -0.279358 0.279358 -0.093119 0.009259
siesta: 40 -0.186239 0.372477 -0.186239 0.009259
siesta: 41 -0.093119 0.465596 -0.279358 0.009259
siesta: 42 0.000000 0.558716 -0.372477 0.009259
siesta: 43 -0.372477 0.000000 0.186239 0.009259
siesta: 44 -0.279358 0.093119 0.093119 0.009259
siesta: 45 -0.186239 0.186239 0.000000 0.009259
siesta: 46 -0.093119 0.279358 -0.093119 0.009259
siesta: 47 0.000000 0.372477 -0.186239 0.009259
siesta: 48 0.093119 0.465596 -0.279358 0.009259
siesta: 49 -0.279358 -0.093119 0.279358 0.009259
siesta: 50 -0.186239 0.000000 0.186239 0.009259
siesta: 51 -0.093119 0.093119 0.093119 0.009259
siesta: 52 0.000000 0.186239 0.000000 0.009259
siesta: 53 0.093119 0.279358 -0.093119 0.009259
siesta: 54 0.186239 0.372477 -0.186239 0.009259
siesta: 55 -0.186239 -0.186239 0.372477 0.009259
siesta: 56 -0.093119 -0.093119 0.279358 0.009259
siesta: 57 0.000000 0.000000 0.186239 0.009259
siesta: 58 0.093119 0.093119 0.093119 0.009259
siesta: 59 0.186239 0.186239 0.000000 0.009259
siesta: 60 0.279358 0.279358 -0.093119 0.009259
siesta: 61 -0.093119 -0.279358 0.465596 0.009259
siesta: 62 0.000000 -0.186239 0.372477 0.009259
siesta: 63 0.093119 -0.093119 0.279358 0.009259
siesta: 64 0.186239 0.000000 0.186239 0.009259
siesta: 65 0.279358 0.093119 0.093119 0.009259
siesta: 66 0.372477 0.186239 0.000000 0.009259
siesta: 67 0.000000 -0.372477 0.558716 0.009259
siesta: 68 0.093119 -0.279358 0.465596 0.009259
siesta: 69 0.186239 -0.186239 0.372477 0.009259
siesta: 70 0.279358 -0.093119 0.279358 0.009259
siesta: 71 0.372477 0.000000 0.186239 0.009259
siesta: 72 0.465596 0.093119 0.093119 0.009259
siesta: 73 -0.558716 0.186239 0.186239 0.009259
siesta: 74 -0.465596 0.279358 0.093119 0.009259
siesta: 75 -0.372477 0.372477 0.000000 0.009259
siesta: 76 -0.279358 0.465596 -0.093119 0.009259
siesta: 77 -0.186239 0.558716 -0.186239 0.009259
siesta: 78 -0.093119 0.651835 -0.279358 0.009259
siesta: 79 -0.465596 0.093119 0.279358 0.009259
siesta: 80 -0.372477 0.186239 0.186239 0.009259
siesta: 81 -0.279358 0.279358 0.093119 0.009259
siesta: 82 -0.186239 0.372477 0.000000 0.009259
siesta: 83 -0.093119 0.465596 -0.093119 0.009259
siesta: 84 0.000000 0.558716 -0.186239 0.009259
siesta: 85 -0.372477 0.000000 0.372477 0.009259
siesta: 86 -0.279358 0.093119 0.279358 0.009259
siesta: 87 -0.186239 0.186239 0.186239 0.009259
siesta: 88 -0.093119 0.279358 0.093119 0.009259
siesta: 89 0.000000 0.372477 0.000000 0.009259
siesta: 90 0.093119 0.465596 -0.093119 0.009259
siesta: 91 -0.279358 -0.093119 0.465596 0.009259
siesta: 92 -0.186239 0.000000 0.372477 0.009259
siesta: 93 -0.093119 0.093119 0.279358 0.009259
siesta: 94 0.000000 0.186239 0.186239 0.009259
siesta: 95 0.093119 0.279358 0.093119 0.009259
siesta: 96 0.186239 0.372477 0.000000 0.009259
siesta: 97 -0.186239 -0.186239 0.558716 0.009259
siesta: 98 -0.093119 -0.093119 0.465596 0.009259
siesta: 99 0.000000 0.000000 0.372477 0.009259
siesta: 100 0.093119 0.093119 0.279358 0.009259
siesta: 101 0.186239 0.186239 0.186239 0.009259
siesta: 102 0.279358 0.279358 0.093119 0.009259
siesta: 103 -0.093119 -0.279358 0.651835 0.009259
siesta: 104 0.000000 -0.186239 0.558716 0.009259
siesta: 105 0.093119 -0.093119 0.465596 0.009259
siesta: 106 0.186239 0.000000 0.372477 0.009259
siesta: 107 0.279358 0.093119 0.279358 0.009259
siesta: 108 0.372477 0.186239 0.186239 0.009259
siesta: 109 -0.651835 0.279358 0.279358 0.004630
siesta: 110 -0.558716 0.372477 0.186239 0.004630
siesta: 111 -0.465596 0.465596 0.093119 0.004630
siesta: 112 -0.372477 0.558716 0.000000 0.004630
siesta: 113 -0.279358 0.651835 -0.093119 0.004630
siesta: 114 -0.186239 0.744954 -0.186239 0.004630
siesta: 115 -0.558716 0.186239 0.372477 0.004630
siesta: 116 -0.465596 0.279358 0.279358 0.004630
siesta: 117 -0.372477 0.372477 0.186239 0.004630
siesta: 118 -0.279358 0.465596 0.093119 0.004630
siesta: 119 -0.186239 0.558716 0.000000 0.004630
siesta: 120 -0.093119 0.651835 -0.093119 0.004630
siesta: 121 -0.465596 0.093119 0.465596 0.004630
siesta: 122 -0.372477 0.186239 0.372477 0.004630
siesta: 123 -0.279358 0.279358 0.279358 0.004630
siesta: 124 -0.186239 0.372477 0.186239 0.004630
siesta: 125 -0.093119 0.465596 0.093119 0.004630
siesta: 126 0.000000 0.558716 0.000000 0.004630
siesta: 127 -0.372477 0.000000 0.558716 0.004630
siesta: 128 -0.279358 0.093119 0.465596 0.004630
siesta: 129 -0.186239 0.186239 0.372477 0.004630
siesta: 130 -0.093119 0.279358 0.279358 0.004630
siesta: 131 0.000000 0.372477 0.186239 0.004630
siesta: 132 0.093119 0.465596 0.093119 0.004630
siesta: 133 -0.279358 -0.093119 0.651835 0.004630
siesta: 134 -0.186239 0.000000 0.558716 0.004630
siesta: 135 -0.093119 0.093119 0.465596 0.004630
siesta: 136 0.000000 0.186239 0.372477 0.004630
siesta: 137 0.093119 0.279358 0.279358 0.004630
siesta: 138 0.186239 0.372477 0.186239 0.004630
siesta: 139 -0.186239 -0.186239 0.744954 0.004630
siesta: 140 -0.093119 -0.093119 0.651835 0.004630
siesta: 141 0.000000 0.000000 0.558716 0.004630
siesta: 142 0.093119 0.093119 0.465596 0.004630
siesta: 143 0.186239 0.186239 0.372477 0.004630
siesta: 144 0.279358 0.279358 0.279358 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.624 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
* Maximum dynamic memory allocated = 1 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
2.975500 2.975500 0.000000
2.975500 0.000000 2.975500
0.000000 2.975500 2.975500
outcell: Cell vector modules (Ang) : 4.207992 4.207992 4.207992
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 52.6878
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 303.423 Ry
* Maximum dynamic memory allocated = 63 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 940.829733
siesta: Ena = 149.869619
siesta: Ekin = 926.981807
siesta: Enl = -677.436957
siesta: DEna = -0.000001
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -166.100803
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -708.866894
siesta: Etot = -707.516068
siesta: FreeEng = -707.516068
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.8669 -707.5161 -707.5161 0.9975 -3.8807
timer: Routine,Calls,Time,% = IterSCF 1 55.090 67.95
elaps: Routine,Calls,Wall,% = IterSCF 1 55.863 68.11
siesta: 2 -710.9135 -707.3228 -707.3722 0.3668 -4.5475
siesta: 3 -708.6489 -707.5278 -707.5359 0.2399 -3.5844
siesta: 4 -708.6510 -707.8963 -707.9275 0.0616 -3.7821
siesta: 5 -708.6107 -708.2819 -708.3058 0.0527 -4.2149
siesta: 6 -708.6134 -708.5329 -708.5547 0.0236 -4.3772
siesta: 7 -708.6147 -708.6836 -708.7039 0.0050 -4.3891
siesta: 8 -708.6134 -708.6213 -708.6414 0.0029 -4.3304
siesta: 9 -708.6134 -708.6260 -708.6467 0.0029 -4.3345
siesta: 10 -708.6134 -708.6129 -708.6336 0.0001 -4.3282
siesta: 11 -708.6134 -708.6129 -708.6336 0.0001 -4.3280
siesta: E_KS(eV) = -708.6134
siesta: E_KS - E_eggbox = -708.6134
siesta: Atomic forces (eV/Ang):
1 0.000000 0.000000 0.000000
2 0.000008 0.000009 0.000009
----------------------------------------
Tot 0.000008 0.000009 0.000009
----------------------------------------
Max 0.000009
Res 0.000006 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000009 constrained
Stress-tensor-Voigt (kbar): -30.69 -30.69 -30.69 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6341
siesta: Stress tensor (static) (eV/Ang**3):
-0.019154 0.000000 0.000000
0.000000 -0.019154 0.000000
0.000000 0.000000 -0.019154
siesta: Pressure (static): 30.68825876 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.019154 0.000000 0.000000
0.000000 -0.019154 0.000000
0.000000 0.000000 -0.019154
siesta: Pressure (total): 30.68825876 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.430 0.150 0.033 0.756 0.905 0.811 0.675 0.811 0.892
0.756 0.060 0.085 0.070 0.047 0.070 0.083 0.060
0.161 0.161 0.161 -0.106 -0.106 -0.106 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.570 1.036 -0.081 0.935 0.935 0.935 -0.063 -0.063 -0.063
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.250 0.069 0.059 0.004 0.000 0.003 0.005 0.003 0.002
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.137 0.137 0.137 -0.102 -0.102 -0.102 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.750 1.045 -0.081 0.998 0.998 0.998 -0.069 -0.069 -0.069
mulliken: Qtot = 4.000
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
cgvc: Target stress (kBar)
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 1
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.356033 0.000000 0.000000 0.004630
siesta: 2 -0.267025 0.089008 -0.089008 0.004630
siesta: 3 -0.178016 0.178016 -0.178016 0.004630
siesta: 4 -0.089008 0.267025 -0.267025 0.004630
siesta: 5 0.000000 0.356033 -0.356033 0.004630
siesta: 6 0.089008 0.445041 -0.445041 0.004630
siesta: 7 -0.267025 -0.089008 0.089008 0.004630
siesta: 8 -0.178016 0.000000 0.000000 0.004630
siesta: 9 -0.089008 0.089008 -0.089008 0.004630
siesta: 10 0.000000 0.178016 -0.178016 0.004630
siesta: 11 0.089008 0.267025 -0.267025 0.004630
siesta: 12 0.178016 0.356033 -0.356033 0.004630
siesta: 13 -0.178016 -0.178016 0.178016 0.004630
siesta: 14 -0.089008 -0.089008 0.089008 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.089008 0.089008 -0.089008 0.004630
siesta: 17 0.178016 0.178016 -0.178016 0.004630
siesta: 18 0.267025 0.267025 -0.267025 0.004630
siesta: 19 -0.089008 -0.267025 0.267025 0.004630
siesta: 20 0.000000 -0.178016 0.178016 0.004630
siesta: 21 0.089008 -0.089008 0.089008 0.004630
siesta: 22 0.178016 0.000000 0.000000 0.004630
siesta: 23 0.267025 0.089008 -0.089008 0.004630
siesta: 24 0.356033 0.178016 -0.178016 0.004630
siesta: 25 0.000000 -0.356033 0.356033 0.004630
siesta: 26 0.089008 -0.267025 0.267025 0.004630
siesta: 27 0.178016 -0.178016 0.178016 0.004630
siesta: 28 0.267025 -0.089008 0.089008 0.004630
siesta: 29 0.356033 0.000000 0.000000 0.004630
siesta: 30 0.445041 0.089008 -0.089008 0.004630
siesta: 31 0.089008 -0.445041 0.445041 0.004630
siesta: 32 0.178016 -0.356033 0.356033 0.004630
siesta: 33 0.267025 -0.267025 0.267025 0.004630
siesta: 34 0.356033 -0.178016 0.178016 0.004630
siesta: 35 0.445041 -0.089008 0.089008 0.004630
siesta: 36 0.534049 0.000000 0.000000 0.004630
siesta: 37 -0.445041 0.089008 0.089008 0.009259
siesta: 38 -0.356033 0.178016 0.000000 0.009259
siesta: 39 -0.267025 0.267025 -0.089008 0.009259
siesta: 40 -0.178016 0.356033 -0.178016 0.009259
siesta: 41 -0.089008 0.445041 -0.267025 0.009259
siesta: 42 0.000000 0.534049 -0.356033 0.009259
siesta: 43 -0.356033 0.000000 0.178016 0.009259
siesta: 44 -0.267025 0.089008 0.089008 0.009259
siesta: 45 -0.178016 0.178016 0.000000 0.009259
siesta: 46 -0.089008 0.267025 -0.089008 0.009259
siesta: 47 0.000000 0.356033 -0.178016 0.009259
siesta: 48 0.089008 0.445041 -0.267025 0.009259
siesta: 49 -0.267025 -0.089008 0.267025 0.009259
siesta: 50 -0.178016 0.000000 0.178016 0.009259
siesta: 51 -0.089008 0.089008 0.089008 0.009259
siesta: 52 0.000000 0.178016 0.000000 0.009259
siesta: 53 0.089008 0.267025 -0.089008 0.009259
siesta: 54 0.178016 0.356033 -0.178016 0.009259
siesta: 55 -0.178016 -0.178016 0.356033 0.009259
siesta: 56 -0.089008 -0.089008 0.267025 0.009259
siesta: 57 0.000000 0.000000 0.178016 0.009259
siesta: 58 0.089008 0.089008 0.089008 0.009259
siesta: 59 0.178016 0.178016 0.000000 0.009259
siesta: 60 0.267025 0.267025 -0.089008 0.009259
siesta: 61 -0.089008 -0.267025 0.445041 0.009259
siesta: 62 0.000000 -0.178016 0.356033 0.009259
siesta: 63 0.089008 -0.089008 0.267025 0.009259
siesta: 64 0.178016 0.000000 0.178016 0.009259
siesta: 65 0.267025 0.089008 0.089008 0.009259
siesta: 66 0.356033 0.178016 0.000000 0.009259
siesta: 67 0.000000 -0.356033 0.534049 0.009259
siesta: 68 0.089008 -0.267025 0.445041 0.009259
siesta: 69 0.178016 -0.178016 0.356033 0.009259
siesta: 70 0.267025 -0.089008 0.267025 0.009259
siesta: 71 0.356033 0.000000 0.178016 0.009259
siesta: 72 0.445041 0.089008 0.089008 0.009259
siesta: 73 -0.534049 0.178016 0.178016 0.009259
siesta: 74 -0.445041 0.267024 0.089008 0.009259
siesta: 75 -0.356033 0.356033 0.000000 0.009259
siesta: 76 -0.267024 0.445041 -0.089008 0.009259
siesta: 77 -0.178016 0.534049 -0.178016 0.009259
siesta: 78 -0.089008 0.623057 -0.267025 0.009259
siesta: 79 -0.445041 0.089008 0.267025 0.009259
siesta: 80 -0.356033 0.178016 0.178016 0.009259
siesta: 81 -0.267024 0.267025 0.089008 0.009259
siesta: 82 -0.178016 0.356033 0.000000 0.009259
siesta: 83 -0.089008 0.445041 -0.089008 0.009259
siesta: 84 0.000000 0.534049 -0.178016 0.009259
siesta: 85 -0.356033 0.000000 0.356033 0.009259
siesta: 86 -0.267025 0.089008 0.267025 0.009259
siesta: 87 -0.178016 0.178016 0.178016 0.009259
siesta: 88 -0.089008 0.267025 0.089008 0.009259
siesta: 89 0.000000 0.356033 0.000000 0.009259
siesta: 90 0.089008 0.445041 -0.089008 0.009259
siesta: 91 -0.267025 -0.089008 0.445041 0.009259
siesta: 92 -0.178016 0.000000 0.356033 0.009259
siesta: 93 -0.089008 0.089008 0.267025 0.009259
siesta: 94 0.000000 0.178016 0.178016 0.009259
siesta: 95 0.089008 0.267025 0.089008 0.009259
siesta: 96 0.178016 0.356033 0.000000 0.009259
siesta: 97 -0.178016 -0.178016 0.534049 0.009259
siesta: 98 -0.089008 -0.089008 0.445041 0.009259
siesta: 99 0.000000 0.000000 0.356033 0.009259
siesta: 100 0.089008 0.089008 0.267025 0.009259
siesta: 101 0.178016 0.178016 0.178016 0.009259
siesta: 102 0.267025 0.267025 0.089008 0.009259
siesta: 103 -0.089008 -0.267025 0.623057 0.009259
siesta: 104 0.000000 -0.178016 0.534049 0.009259
siesta: 105 0.089008 -0.089008 0.445041 0.009259
siesta: 106 0.178016 0.000000 0.356033 0.009259
siesta: 107 0.267025 0.089008 0.267025 0.009259
siesta: 108 0.356033 0.178016 0.178016 0.009259
siesta: 109 -0.623057 0.267024 0.267025 0.004630
siesta: 110 -0.534049 0.356033 0.178016 0.004630
siesta: 111 -0.445041 0.445041 0.089008 0.004630
siesta: 112 -0.356033 0.534049 0.000000 0.004630
siesta: 113 -0.267024 0.623057 -0.089008 0.004630
siesta: 114 -0.178016 0.712065 -0.178016 0.004630
siesta: 115 -0.534049 0.178016 0.356033 0.004630
siesta: 116 -0.445041 0.267024 0.267025 0.004630
siesta: 117 -0.356033 0.356033 0.178016 0.004630
siesta: 118 -0.267024 0.445041 0.089008 0.004630
siesta: 119 -0.178016 0.534049 0.000000 0.004630
siesta: 120 -0.089008 0.623057 -0.089008 0.004630
siesta: 121 -0.445041 0.089008 0.445041 0.004630
siesta: 122 -0.356033 0.178016 0.356033 0.004630
siesta: 123 -0.267024 0.267025 0.267025 0.004630
siesta: 124 -0.178016 0.356033 0.178016 0.004630
siesta: 125 -0.089008 0.445041 0.089008 0.004630
siesta: 126 0.000000 0.534049 0.000000 0.004630
siesta: 127 -0.356033 0.000000 0.534049 0.004630
siesta: 128 -0.267025 0.089008 0.445041 0.004630
siesta: 129 -0.178016 0.178016 0.356033 0.004630
siesta: 130 -0.089008 0.267025 0.267025 0.004630
siesta: 131 0.000000 0.356033 0.178016 0.004630
siesta: 132 0.089008 0.445041 0.089008 0.004630
siesta: 133 -0.267025 -0.089008 0.623057 0.004630
siesta: 134 -0.178016 0.000000 0.534049 0.004630
siesta: 135 -0.089008 0.089008 0.445041 0.004630
siesta: 136 0.000000 0.178016 0.356033 0.004630
siesta: 137 0.089008 0.267025 0.267025 0.004630
siesta: 138 0.178016 0.356033 0.178016 0.004630
siesta: 139 -0.178016 -0.178016 0.712065 0.004630
siesta: 140 -0.089008 -0.089008 0.623057 0.004630
siesta: 141 0.000000 0.000000 0.534049 0.004630
siesta: 142 0.089008 0.089008 0.445041 0.004630
siesta: 143 0.178016 0.178016 0.356033 0.004630
siesta: 144 0.267025 0.267025 0.267025 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 13.207 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.112933 3.112932 0.000000
3.112933 0.000000 3.112932
0.000000 3.112933 3.112932
outcell: Cell vector modules (Ang) : 4.402351 4.402351 4.402351
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 60.3308
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 277.223 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6523 -708.1990 -708.2197 0.0794 -4.6039
siesta: 2 -708.8115 -708.4481 -708.4676 0.0893 -3.5924
siesta: 3 -708.5883 -708.4103 -708.4472 0.0149 -4.1970
siesta: 4 -708.5883 -708.5022 -708.5304 0.0118 -4.3996
siesta: 5 -708.5852 -708.5754 -708.6005 0.0048 -4.3430
siesta: 6 -708.5853 -708.5824 -708.6089 0.0014 -4.3488
siesta: 7 -708.5853 -708.5842 -708.6106 0.0005 -4.3525
siesta: 8 -708.5854 -708.5861 -708.6123 0.0002 -4.3573
siesta: 9 -708.5854 -708.5857 -708.6119 0.0001 -4.3564
siesta: E_KS(eV) = -708.5852
siesta: Atomic forces (eV/Ang):
1 0.000072 0.000074 0.000074
2 -0.000039 -0.000040 -0.000040
----------------------------------------
Tot 0.000033 0.000034 0.000034
----------------------------------------
Max 0.000074
Res 0.000059 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000074 constrained
Stress-tensor-Voigt (kbar): 35.86 35.86 35.86 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6114
siesta: Stress tensor (static) (eV/Ang**3):
0.022383 0.000000 0.000000
0.000000 0.022383 0.000000
0.000000 0.000000 0.022382
siesta: Pressure (static): -35.86103160 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.022383 0.000000 0.000000
0.000000 0.022383 0.000000
0.000000 0.000000 0.022382
siesta: Pressure (total): -35.86103160 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.469 0.180 0.021 0.744 0.898 0.800 0.659 0.800 0.885
0.744 0.071 0.095 0.082 0.054 0.082 0.099 0.071
0.142 0.142 0.142 -0.081 -0.081 -0.081 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.531 1.032 -0.076 0.918 0.918 0.918 -0.060 -0.060 -0.060
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.300 0.101 0.044 0.003 0.000 0.002 0.005 0.002 0.001
0.003 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.131 0.131 0.131 -0.083 -0.083 -0.083 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.700 1.037 -0.075 0.978 0.978 0.978 -0.065 -0.065 -0.065
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 2
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365261 0.000000 0.000000 0.004630
siesta: 2 -0.273946 0.091315 -0.091315 0.004630
siesta: 3 -0.182631 0.182631 -0.182631 0.004630
siesta: 4 -0.091315 0.273946 -0.273946 0.004630
siesta: 5 0.000000 0.365261 -0.365262 0.004630
siesta: 6 0.091315 0.456577 -0.456577 0.004630
siesta: 7 -0.273946 -0.091315 0.091315 0.004630
siesta: 8 -0.182631 0.000000 0.000000 0.004630
siesta: 9 -0.091315 0.091315 -0.091315 0.004630
siesta: 10 0.000000 0.182631 -0.182631 0.004630
siesta: 11 0.091315 0.273946 -0.273946 0.004630
siesta: 12 0.182631 0.365261 -0.365262 0.004630
siesta: 13 -0.182631 -0.182631 0.182631 0.004630
siesta: 14 -0.091315 -0.091315 0.091315 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091315 0.091315 -0.091315 0.004630
siesta: 17 0.182631 0.182631 -0.182631 0.004630
siesta: 18 0.273946 0.273946 -0.273946 0.004630
siesta: 19 -0.091315 -0.273946 0.273946 0.004630
siesta: 20 0.000000 -0.182631 0.182631 0.004630
siesta: 21 0.091315 -0.091315 0.091315 0.004630
siesta: 22 0.182631 0.000000 0.000000 0.004630
siesta: 23 0.273946 0.091315 -0.091315 0.004630
siesta: 24 0.365261 0.182631 -0.182631 0.004630
siesta: 25 0.000000 -0.365261 0.365262 0.004630
siesta: 26 0.091315 -0.273946 0.273946 0.004630
siesta: 27 0.182631 -0.182631 0.182631 0.004630
siesta: 28 0.273946 -0.091315 0.091315 0.004630
siesta: 29 0.365261 0.000000 0.000000 0.004630
siesta: 30 0.456577 0.091315 -0.091315 0.004630
siesta: 31 0.091315 -0.456577 0.456577 0.004630
siesta: 32 0.182631 -0.365261 0.365262 0.004630
siesta: 33 0.273946 -0.273946 0.273946 0.004630
siesta: 34 0.365261 -0.182631 0.182631 0.004630
siesta: 35 0.456577 -0.091315 0.091315 0.004630
siesta: 36 0.547892 0.000000 0.000000 0.004630
siesta: 37 -0.456577 0.091315 0.091315 0.009259
siesta: 38 -0.365261 0.182631 0.000000 0.009259
siesta: 39 -0.273946 0.273946 -0.091315 0.009259
siesta: 40 -0.182631 0.365261 -0.182631 0.009259
siesta: 41 -0.091315 0.456577 -0.273946 0.009259
siesta: 42 0.000000 0.547892 -0.365262 0.009259
siesta: 43 -0.365261 0.000000 0.182631 0.009259
siesta: 44 -0.273946 0.091315 0.091315 0.009259
siesta: 45 -0.182631 0.182631 0.000000 0.009259
siesta: 46 -0.091315 0.273946 -0.091315 0.009259
siesta: 47 0.000000 0.365261 -0.182631 0.009259
siesta: 48 0.091315 0.456577 -0.273946 0.009259
siesta: 49 -0.273946 -0.091315 0.273946 0.009259
siesta: 50 -0.182631 0.000000 0.182631 0.009259
siesta: 51 -0.091315 0.091315 0.091315 0.009259
siesta: 52 0.000000 0.182631 0.000000 0.009259
siesta: 53 0.091315 0.273946 -0.091315 0.009259
siesta: 54 0.182631 0.365261 -0.182631 0.009259
siesta: 55 -0.182631 -0.182631 0.365262 0.009259
siesta: 56 -0.091315 -0.091315 0.273946 0.009259
siesta: 57 0.000000 0.000000 0.182631 0.009259
siesta: 58 0.091315 0.091315 0.091315 0.009259
siesta: 59 0.182631 0.182631 0.000000 0.009259
siesta: 60 0.273946 0.273946 -0.091315 0.009259
siesta: 61 -0.091315 -0.273946 0.456577 0.009259
siesta: 62 0.000000 -0.182631 0.365262 0.009259
siesta: 63 0.091315 -0.091315 0.273946 0.009259
siesta: 64 0.182631 0.000000 0.182631 0.009259
siesta: 65 0.273946 0.091315 0.091315 0.009259
siesta: 66 0.365261 0.182631 0.000000 0.009259
siesta: 67 0.000000 -0.365261 0.547892 0.009259
siesta: 68 0.091315 -0.273946 0.456577 0.009259
siesta: 69 0.182631 -0.182631 0.365262 0.009259
siesta: 70 0.273946 -0.091315 0.273946 0.009259
siesta: 71 0.365261 0.000000 0.182631 0.009259
siesta: 72 0.456577 0.091315 0.091315 0.009259
siesta: 73 -0.547892 0.182631 0.182631 0.009259
siesta: 74 -0.456577 0.273946 0.091315 0.009259
siesta: 75 -0.365261 0.365261 0.000000 0.009259
siesta: 76 -0.273946 0.456577 -0.091315 0.009259
siesta: 77 -0.182631 0.547892 -0.182631 0.009259
siesta: 78 -0.091315 0.639208 -0.273946 0.009259
siesta: 79 -0.456577 0.091315 0.273946 0.009259
siesta: 80 -0.365261 0.182631 0.182631 0.009259
siesta: 81 -0.273946 0.273946 0.091315 0.009259
siesta: 82 -0.182631 0.365261 0.000000 0.009259
siesta: 83 -0.091315 0.456577 -0.091315 0.009259
siesta: 84 0.000000 0.547892 -0.182631 0.009259
siesta: 85 -0.365261 0.000000 0.365262 0.009259
siesta: 86 -0.273946 0.091315 0.273946 0.009259
siesta: 87 -0.182631 0.182631 0.182631 0.009259
siesta: 88 -0.091315 0.273946 0.091315 0.009259
siesta: 89 0.000000 0.365261 0.000000 0.009259
siesta: 90 0.091315 0.456577 -0.091315 0.009259
siesta: 91 -0.273946 -0.091315 0.456577 0.009259
siesta: 92 -0.182631 0.000000 0.365262 0.009259
siesta: 93 -0.091315 0.091315 0.273946 0.009259
siesta: 94 0.000000 0.182631 0.182631 0.009259
siesta: 95 0.091315 0.273946 0.091315 0.009259
siesta: 96 0.182631 0.365261 0.000000 0.009259
siesta: 97 -0.182631 -0.182631 0.547892 0.009259
siesta: 98 -0.091315 -0.091315 0.456577 0.009259
siesta: 99 0.000000 0.000000 0.365262 0.009259
siesta: 100 0.091315 0.091315 0.273946 0.009259
siesta: 101 0.182631 0.182631 0.182631 0.009259
siesta: 102 0.273946 0.273946 0.091315 0.009259
siesta: 103 -0.091315 -0.273946 0.639208 0.009259
siesta: 104 0.000000 -0.182631 0.547892 0.009259
siesta: 105 0.091315 -0.091315 0.456577 0.009259
siesta: 106 0.182631 0.000000 0.365262 0.009259
siesta: 107 0.273946 0.091315 0.273946 0.009259
siesta: 108 0.365261 0.182631 0.182631 0.009259
siesta: 109 -0.639208 0.273946 0.273946 0.004630
siesta: 110 -0.547892 0.365261 0.182631 0.004630
siesta: 111 -0.456577 0.456577 0.091315 0.004630
siesta: 112 -0.365261 0.547892 0.000000 0.004630
siesta: 113 -0.273946 0.639208 -0.091315 0.004630
siesta: 114 -0.182631 0.730523 -0.182631 0.004630
siesta: 115 -0.547892 0.182631 0.365261 0.004630
siesta: 116 -0.456577 0.273946 0.273946 0.004630
siesta: 117 -0.365261 0.365261 0.182631 0.004630
siesta: 118 -0.273946 0.456577 0.091315 0.004630
siesta: 119 -0.182631 0.547892 0.000000 0.004630
siesta: 120 -0.091315 0.639208 -0.091315 0.004630
siesta: 121 -0.456577 0.091315 0.456577 0.004630
siesta: 122 -0.365261 0.182631 0.365261 0.004630
siesta: 123 -0.273946 0.273946 0.273946 0.004630
siesta: 124 -0.182631 0.365261 0.182631 0.004630
siesta: 125 -0.091315 0.456577 0.091315 0.004630
siesta: 126 0.000000 0.547892 0.000000 0.004630
siesta: 127 -0.365261 0.000000 0.547892 0.004630
siesta: 128 -0.273946 0.091315 0.456577 0.004630
siesta: 129 -0.182631 0.182631 0.365262 0.004630
siesta: 130 -0.091315 0.273946 0.273946 0.004630
siesta: 131 0.000000 0.365261 0.182631 0.004630
siesta: 132 0.091315 0.456577 0.091315 0.004630
siesta: 133 -0.273946 -0.091315 0.639208 0.004630
siesta: 134 -0.182631 0.000000 0.547892 0.004630
siesta: 135 -0.091315 0.091315 0.456577 0.004630
siesta: 136 0.000000 0.182631 0.365262 0.004630
siesta: 137 0.091315 0.273946 0.273946 0.004630
siesta: 138 0.182631 0.365261 0.182631 0.004630
siesta: 139 -0.182631 -0.182631 0.730523 0.004630
siesta: 140 -0.091315 -0.091315 0.639208 0.004630
siesta: 141 0.000000 0.000000 0.547892 0.004630
siesta: 142 0.091315 0.091315 0.456577 0.004630
siesta: 143 0.182631 0.182631 0.365262 0.004630
siesta: 144 0.273946 0.273946 0.273946 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.873 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.034280 3.034280 0.000000
3.034280 0.000000 3.034280
0.000000 3.034280 3.034280
outcell: Cell vector modules (Ang) : 4.291120 4.291120 4.291120
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 55.8724
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 291.781 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6499 -708.8085 -708.8348 0.0323 -4.2473
siesta: 2 -708.6722 -708.6216 -708.6468 0.0360 -4.5143
siesta: 3 -708.6407 -708.6876 -708.7072 0.0070 -4.3381
siesta: 4 -708.6409 -708.6325 -708.6555 0.0015 -4.3355
siesta: 5 -708.6407 -708.6381 -708.6611 0.0005 -4.3302
siesta: 6 -708.6407 -708.6400 -708.6632 0.0002 -4.3347
siesta: 7 -708.6407 -708.6409 -708.6640 0.0001 -4.3348
siesta: 8 -708.6407 -708.6409 -708.6640 0.0001 -4.3348
siesta: 9 -708.6407 -708.6411 -708.6642 0.0000 -4.3350
siesta: E_KS(eV) = -708.6407
siesta: Atomic forces (eV/Ang):
1 0.000038 0.000039 0.000040
2 -0.000005 -0.000006 -0.000007
----------------------------------------
Tot 0.000034 0.000033 0.000033
----------------------------------------
Max 0.000040
Res 0.000028 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000040 constrained
Stress-tensor-Voigt (kbar): 3.27 3.27 3.27 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6638
siesta: Stress tensor (static) (eV/Ang**3):
0.002041 0.000000 0.000000
0.000000 0.002041 0.000000
0.000000 0.000000 0.002040
siesta: Pressure (static): -3.26940710 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002041 0.000000 0.000000
0.000000 0.002041 0.000000
0.000000 0.000000 0.002040
siesta: Pressure (total): -3.26940710 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.447 0.164 0.027 0.750 0.902 0.806 0.667 0.806 0.889
0.750 0.065 0.090 0.076 0.050 0.076 0.091 0.065
0.153 0.153 0.153 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.553 1.034 -0.079 0.927 0.927 0.927 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.273 0.084 0.052 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.727 1.041 -0.079 0.988 0.988 0.988 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.2286
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 3
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.358322 0.000000 0.000000 0.004630
siesta: 2 -0.268741 0.089581 -0.089580 0.004630
siesta: 3 -0.179161 0.179162 -0.179160 0.004630
siesta: 4 -0.089580 0.268743 -0.268739 0.004630
siesta: 5 0.000000 0.358324 -0.358319 0.004630
siesta: 6 0.089581 0.447906 -0.447899 0.004630
siesta: 7 -0.268742 -0.089581 0.089580 0.004630
siesta: 8 -0.179161 0.000000 0.000000 0.004630
siesta: 9 -0.089580 0.089581 -0.089580 0.004630
siesta: 10 0.000000 0.179162 -0.179160 0.004630
siesta: 11 0.089581 0.268743 -0.268739 0.004630
siesta: 12 0.179161 0.358324 -0.358319 0.004630
siesta: 13 -0.179161 -0.179162 0.179160 0.004630
siesta: 14 -0.089581 -0.089581 0.089580 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.089581 0.089581 -0.089580 0.004630
siesta: 17 0.179161 0.179162 -0.179160 0.004630
siesta: 18 0.268742 0.268743 -0.268740 0.004630
siesta: 19 -0.089581 -0.268743 0.268739 0.004630
siesta: 20 0.000000 -0.179162 0.179160 0.004630
siesta: 21 0.089580 -0.089581 0.089580 0.004630
siesta: 22 0.179161 0.000000 0.000000 0.004630
siesta: 23 0.268742 0.089581 -0.089580 0.004630
siesta: 24 0.358322 0.179162 -0.179160 0.004630
siesta: 25 0.000000 -0.358324 0.358319 0.004630
siesta: 26 0.089580 -0.268743 0.268739 0.004630
siesta: 27 0.179161 -0.179162 0.179160 0.004630
siesta: 28 0.268741 -0.089581 0.089580 0.004630
siesta: 29 0.358322 0.000000 0.000000 0.004630
siesta: 30 0.447903 0.089581 -0.089580 0.004630
siesta: 31 0.089580 -0.447905 0.447899 0.004630
siesta: 32 0.179161 -0.358324 0.358319 0.004630
siesta: 33 0.268741 -0.268743 0.268739 0.004630
siesta: 34 0.358322 -0.179162 0.179159 0.004630
siesta: 35 0.447902 -0.089581 0.089580 0.004630
siesta: 36 0.537483 0.000000 0.000000 0.004630
siesta: 37 -0.447902 0.089581 0.089580 0.009259
siesta: 38 -0.358322 0.179162 0.000000 0.009259
siesta: 39 -0.268741 0.268743 -0.089580 0.009259
siesta: 40 -0.179161 0.358324 -0.179160 0.009259
siesta: 41 -0.089580 0.447905 -0.268740 0.009259
siesta: 42 0.000001 0.537486 -0.358319 0.009259
siesta: 43 -0.358322 0.000000 0.179160 0.009259
siesta: 44 -0.268741 0.089581 0.089580 0.009259
siesta: 45 -0.179161 0.179162 0.000000 0.009259
siesta: 46 -0.089580 0.268743 -0.089580 0.009259
siesta: 47 0.000000 0.358324 -0.179160 0.009259
siesta: 48 0.089581 0.447905 -0.268740 0.009259
siesta: 49 -0.268742 -0.089581 0.268739 0.009259
siesta: 50 -0.179161 0.000000 0.179160 0.009259
siesta: 51 -0.089580 0.089581 0.089580 0.009259
siesta: 52 0.000000 0.179162 0.000000 0.009259
siesta: 53 0.089581 0.268743 -0.089580 0.009259
siesta: 54 0.179161 0.358324 -0.179160 0.009259
siesta: 55 -0.179161 -0.179162 0.358319 0.009259
siesta: 56 -0.089581 -0.089581 0.268739 0.009259
siesta: 57 0.000000 0.000000 0.179160 0.009259
siesta: 58 0.089581 0.089581 0.089580 0.009259
siesta: 59 0.179161 0.179162 0.000000 0.009259
siesta: 60 0.268742 0.268743 -0.089580 0.009259
siesta: 61 -0.089581 -0.268743 0.447899 0.009259
siesta: 62 0.000000 -0.179162 0.358319 0.009259
siesta: 63 0.089580 -0.089581 0.268739 0.009259
siesta: 64 0.179161 0.000000 0.179159 0.009259
siesta: 65 0.268742 0.089581 0.089580 0.009259
siesta: 66 0.358322 0.179162 0.000000 0.009259
siesta: 67 -0.000001 -0.358324 0.537479 0.009259
siesta: 68 0.089580 -0.268743 0.447899 0.009259
siesta: 69 0.179161 -0.179162 0.358319 0.009259
siesta: 70 0.268741 -0.089581 0.268739 0.009259
siesta: 71 0.358322 0.000000 0.179159 0.009259
siesta: 72 0.447903 0.089581 0.089580 0.009259
siesta: 73 -0.537483 0.179162 0.179160 0.009259
siesta: 74 -0.447902 0.268743 0.089580 0.009259
siesta: 75 -0.358322 0.358324 0.000000 0.009259
siesta: 76 -0.268741 0.447905 -0.089580 0.009259
siesta: 77 -0.179160 0.537486 -0.179160 0.009259
siesta: 78 -0.089580 0.627067 -0.268740 0.009259
siesta: 79 -0.447903 0.089581 0.268739 0.009259
siesta: 80 -0.358322 0.179162 0.179160 0.009259
siesta: 81 -0.268741 0.268743 0.089580 0.009259
siesta: 82 -0.179161 0.358324 0.000000 0.009259
siesta: 83 -0.089580 0.447905 -0.089580 0.009259
siesta: 84 0.000001 0.537486 -0.179160 0.009259
siesta: 85 -0.358322 0.000000 0.358319 0.009259
siesta: 86 -0.268742 0.089581 0.268739 0.009259
siesta: 87 -0.179161 0.179162 0.179160 0.009259
siesta: 88 -0.089580 0.268743 0.089580 0.009259
siesta: 89 0.000000 0.358324 0.000000 0.009259
siesta: 90 0.089581 0.447905 -0.089580 0.009259
siesta: 91 -0.268742 -0.089581 0.447899 0.009259
siesta: 92 -0.179161 0.000000 0.358319 0.009259
siesta: 93 -0.089581 0.089581 0.268739 0.009259
siesta: 94 0.000000 0.179162 0.179159 0.009259
siesta: 95 0.089581 0.268743 0.089580 0.009259
siesta: 96 0.179161 0.358324 0.000000 0.009259
siesta: 97 -0.179161 -0.179163 0.537479 0.009259
siesta: 98 -0.089581 -0.089581 0.447899 0.009259
siesta: 99 0.000000 0.000000 0.358319 0.009259
siesta: 100 0.089580 0.089581 0.268739 0.009259
siesta: 101 0.179161 0.179162 0.179159 0.009259
siesta: 102 0.268742 0.268743 0.089580 0.009259
siesta: 103 -0.089581 -0.268744 0.627059 0.009259
siesta: 104 0.000000 -0.179162 0.537479 0.009259
siesta: 105 0.089580 -0.089581 0.447899 0.009259
siesta: 106 0.179161 0.000000 0.358319 0.009259
siesta: 107 0.268741 0.089581 0.268739 0.009259
siesta: 108 0.358322 0.179162 0.179159 0.009259
siesta: 109 -0.627063 0.268742 0.268739 0.004630
siesta: 110 -0.537483 0.358324 0.179160 0.004630
siesta: 111 -0.447902 0.447905 0.089580 0.004630
siesta: 112 -0.358322 0.537486 0.000000 0.004630
siesta: 113 -0.268741 0.627067 -0.089580 0.004630
siesta: 114 -0.179160 0.716648 -0.179160 0.004630
siesta: 115 -0.537483 0.179161 0.358319 0.004630
siesta: 116 -0.447902 0.268743 0.268739 0.004630
siesta: 117 -0.358322 0.358324 0.179160 0.004630
siesta: 118 -0.268741 0.447905 0.089580 0.004630
siesta: 119 -0.179161 0.537486 0.000000 0.004630
siesta: 120 -0.089580 0.627067 -0.089580 0.004630
siesta: 121 -0.447903 0.089580 0.447899 0.004630
siesta: 122 -0.358322 0.179162 0.358319 0.004630
siesta: 123 -0.268741 0.268743 0.268739 0.004630
siesta: 124 -0.179161 0.358324 0.179159 0.004630
siesta: 125 -0.089580 0.447905 0.089580 0.004630
siesta: 126 0.000000 0.537486 0.000000 0.004630
siesta: 127 -0.358322 -0.000001 0.537479 0.004630
siesta: 128 -0.268742 0.089581 0.447899 0.004630
siesta: 129 -0.179161 0.179162 0.358319 0.004630
siesta: 130 -0.089580 0.268743 0.268739 0.004630
siesta: 131 0.000000 0.358324 0.179159 0.004630
siesta: 132 0.089581 0.447905 0.089580 0.004630
siesta: 133 -0.268742 -0.089582 0.627059 0.004630
siesta: 134 -0.179161 0.000000 0.537479 0.004630
siesta: 135 -0.089581 0.089581 0.447899 0.004630
siesta: 136 0.000000 0.179162 0.358319 0.004630
siesta: 137 0.089581 0.268743 0.268739 0.004630
siesta: 138 0.179161 0.358324 0.179159 0.004630
siesta: 139 -0.179161 -0.179163 0.716638 0.004630
siesta: 140 -0.089581 -0.089581 0.627058 0.004630
siesta: 141 0.000000 0.000000 0.537479 0.004630
siesta: 142 0.089580 0.089581 0.447899 0.004630
siesta: 143 0.179161 0.179162 0.358319 0.004630
siesta: 144 0.268742 0.268743 0.268739 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 13.123 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.093041 3.093023 0.000003
3.093045 -0.000001 3.093070
-0.000001 3.093027 3.093071
outcell: Cell vector modules (Ang) : 4.374208 4.374244 4.374232
outcell: Cell angles (23,13,12) (deg): 59.9997 60.0003 60.0000
outcell: Cell volume (Ang**3) : 59.1819
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 280.798 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6193 -708.4624 -708.4855 0.0286 -4.4361
siesta: 2 -708.6315 -708.5949 -708.6182 0.0321 -4.1328
siesta: 3 -708.6084 -708.5533 -708.5827 0.0055 -4.3209
siesta: 4 -708.6089 -708.6020 -708.6279 0.0026 -4.3638
siesta: 5 -708.6086 -708.6082 -708.6334 0.0009 -4.3502
siesta: 6 -708.6086 -708.6083 -708.6338 0.0002 -4.3487
siesta: 7 -708.6086 -708.6086 -708.6341 0.0000 -4.3499
siesta: E_KS(eV) = -708.6087
siesta: Atomic forces (eV/Ang):
1 -0.014054 -0.014175 -0.014226
2 0.011604 0.011744 0.011805
----------------------------------------
Tot -0.002450 -0.002431 -0.002421
----------------------------------------
Max 0.014226
Res 0.012992 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.014226 constrained
Stress-tensor-Voigt (kbar): 25.11 25.11 25.11 -0.02
-0.02 -0.02
Target enthalpy (eV/cell) -708.6342
siesta: Stress tensor (static) (eV/Ang**3):
0.015671 -0.000015 -0.000015
-0.000015 0.015672 -0.000015
-0.000015 -0.000015 0.015671
siesta: Pressure (static): -25.10835545 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.015671 -0.000015 -0.000015
-0.000015 0.015672 -0.000015
-0.000015 -0.000015 0.015671
siesta: Pressure (total): -25.10835545 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.464 0.176 0.023 0.745 0.899 0.802 0.660 0.802 0.886
0.745 0.070 0.094 0.081 0.053 0.081 0.097 0.070
0.145 0.145 0.145 -0.085 -0.085 -0.085 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.536 1.033 -0.077 0.920 0.920 0.920 -0.060 -0.060 -0.060
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.294 0.097 0.046 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.133 0.133 0.133 -0.087 -0.087 -0.087 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.706 1.038 -0.076 0.980 0.980 0.980 -0.065 -0.065 -0.065
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 4
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.366253 0.000000 0.000000 0.004630
siesta: 2 -0.274689 0.091563 -0.091563 0.004630
siesta: 3 -0.183126 0.183126 -0.183126 0.004630
siesta: 4 -0.091563 0.274689 -0.274690 0.004630
siesta: 5 0.000000 0.366252 -0.366253 0.004630
siesta: 6 0.091563 0.457815 -0.457816 0.004630
siesta: 7 -0.274689 -0.091563 0.091563 0.004630
siesta: 8 -0.183126 0.000000 0.000000 0.004630
siesta: 9 -0.091563 0.091563 -0.091563 0.004630
siesta: 10 0.000000 0.183126 -0.183126 0.004630
siesta: 11 0.091563 0.274689 -0.274690 0.004630
siesta: 12 0.183126 0.366252 -0.366253 0.004630
siesta: 13 -0.183126 -0.183126 0.183126 0.004630
siesta: 14 -0.091563 -0.091563 0.091563 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091563 0.091563 -0.091563 0.004630
siesta: 17 0.183126 0.183126 -0.183126 0.004630
siesta: 18 0.274689 0.274689 -0.274690 0.004630
siesta: 19 -0.091563 -0.274689 0.274690 0.004630
siesta: 20 0.000000 -0.183126 0.183126 0.004630
siesta: 21 0.091563 -0.091563 0.091563 0.004630
siesta: 22 0.183126 0.000000 0.000000 0.004630
siesta: 23 0.274689 0.091563 -0.091563 0.004630
siesta: 24 0.366253 0.183126 -0.183126 0.004630
siesta: 25 0.000000 -0.366252 0.366253 0.004630
siesta: 26 0.091563 -0.274689 0.274690 0.004630
siesta: 27 0.183126 -0.183126 0.183126 0.004630
siesta: 28 0.274689 -0.091563 0.091563 0.004630
siesta: 29 0.366253 0.000000 0.000000 0.004630
siesta: 30 0.457816 0.091563 -0.091563 0.004630
siesta: 31 0.091563 -0.457815 0.457816 0.004630
siesta: 32 0.183126 -0.366252 0.366253 0.004630
siesta: 33 0.274689 -0.274689 0.274690 0.004630
siesta: 34 0.366253 -0.183126 0.183127 0.004630
siesta: 35 0.457816 -0.091563 0.091563 0.004630
siesta: 36 0.549379 0.000000 0.000000 0.004630
siesta: 37 -0.457816 0.091563 0.091563 0.009259
siesta: 38 -0.366253 0.183126 0.000000 0.009259
siesta: 39 -0.274689 0.274689 -0.091563 0.009259
siesta: 40 -0.183126 0.366252 -0.183126 0.009259
siesta: 41 -0.091563 0.457815 -0.274690 0.009259
siesta: 42 0.000000 0.549378 -0.366253 0.009259
siesta: 43 -0.366253 0.000000 0.183126 0.009259
siesta: 44 -0.274689 0.091563 0.091563 0.009259
siesta: 45 -0.183126 0.183126 0.000000 0.009259
siesta: 46 -0.091563 0.274689 -0.091563 0.009259
siesta: 47 0.000000 0.366252 -0.183126 0.009259
siesta: 48 0.091563 0.457815 -0.274690 0.009259
siesta: 49 -0.274689 -0.091563 0.274690 0.009259
siesta: 50 -0.183126 0.000000 0.183126 0.009259
siesta: 51 -0.091563 0.091563 0.091563 0.009259
siesta: 52 0.000000 0.183126 0.000000 0.009259
siesta: 53 0.091563 0.274689 -0.091563 0.009259
siesta: 54 0.183126 0.366252 -0.183126 0.009259
siesta: 55 -0.183126 -0.183126 0.366253 0.009259
siesta: 56 -0.091563 -0.091563 0.274690 0.009259
siesta: 57 0.000000 0.000000 0.183126 0.009259
siesta: 58 0.091563 0.091563 0.091563 0.009259
siesta: 59 0.183126 0.183126 0.000000 0.009259
siesta: 60 0.274689 0.274689 -0.091563 0.009259
siesta: 61 -0.091563 -0.274689 0.457816 0.009259
siesta: 62 0.000000 -0.183126 0.366253 0.009259
siesta: 63 0.091563 -0.091563 0.274690 0.009259
siesta: 64 0.183126 0.000000 0.183127 0.009259
siesta: 65 0.274689 0.091563 0.091563 0.009259
siesta: 66 0.366253 0.183126 0.000000 0.009259
siesta: 67 0.000000 -0.366252 0.549379 0.009259
siesta: 68 0.091563 -0.274689 0.457816 0.009259
siesta: 69 0.183126 -0.183126 0.366253 0.009259
siesta: 70 0.274689 -0.091563 0.274690 0.009259
siesta: 71 0.366253 0.000000 0.183127 0.009259
siesta: 72 0.457816 0.091563 0.091563 0.009259
siesta: 73 -0.549379 0.183126 0.183126 0.009259
siesta: 74 -0.457816 0.274689 0.091563 0.009259
siesta: 75 -0.366253 0.366252 0.000000 0.009259
siesta: 76 -0.274689 0.457815 -0.091563 0.009259
siesta: 77 -0.183126 0.549378 -0.183126 0.009259
siesta: 78 -0.091563 0.640941 -0.274690 0.009259
siesta: 79 -0.457816 0.091563 0.274690 0.009259
siesta: 80 -0.366253 0.183126 0.183126 0.009259
siesta: 81 -0.274689 0.274689 0.091563 0.009259
siesta: 82 -0.183126 0.366252 0.000000 0.009259
siesta: 83 -0.091563 0.457815 -0.091563 0.009259
siesta: 84 0.000000 0.549378 -0.183126 0.009259
siesta: 85 -0.366253 0.000000 0.366253 0.009259
siesta: 86 -0.274689 0.091563 0.274690 0.009259
siesta: 87 -0.183126 0.183126 0.183126 0.009259
siesta: 88 -0.091563 0.274689 0.091563 0.009259
siesta: 89 0.000000 0.366252 0.000000 0.009259
siesta: 90 0.091563 0.457815 -0.091563 0.009259
siesta: 91 -0.274689 -0.091563 0.457816 0.009259
siesta: 92 -0.183126 0.000000 0.366253 0.009259
siesta: 93 -0.091563 0.091563 0.274690 0.009259
siesta: 94 0.000000 0.183126 0.183127 0.009259
siesta: 95 0.091563 0.274689 0.091563 0.009259
siesta: 96 0.183126 0.366252 0.000000 0.009259
siesta: 97 -0.183126 -0.183126 0.549379 0.009259
siesta: 98 -0.091563 -0.091563 0.457816 0.009259
siesta: 99 0.000000 0.000000 0.366253 0.009259
siesta: 100 0.091563 0.091563 0.274690 0.009259
siesta: 101 0.183126 0.183126 0.183127 0.009259
siesta: 102 0.274689 0.274689 0.091563 0.009259
siesta: 103 -0.091563 -0.274689 0.640943 0.009259
siesta: 104 0.000000 -0.183126 0.549379 0.009259
siesta: 105 0.091563 -0.091563 0.457816 0.009259
siesta: 106 0.183126 0.000000 0.366253 0.009259
siesta: 107 0.274689 0.091563 0.274690 0.009259
siesta: 108 0.366253 0.183126 0.183127 0.009259
siesta: 109 -0.640942 0.274689 0.274690 0.004630
siesta: 110 -0.549379 0.366252 0.183126 0.004630
siesta: 111 -0.457816 0.457815 0.091563 0.004630
siesta: 112 -0.366253 0.549378 0.000000 0.004630
siesta: 113 -0.274689 0.640941 -0.091563 0.004630
siesta: 114 -0.183126 0.732504 -0.183126 0.004630
siesta: 115 -0.549379 0.183126 0.366253 0.004630
siesta: 116 -0.457816 0.274689 0.274690 0.004630
siesta: 117 -0.366253 0.366252 0.183126 0.004630
siesta: 118 -0.274689 0.457815 0.091563 0.004630
siesta: 119 -0.183126 0.549378 0.000000 0.004630
siesta: 120 -0.091563 0.640941 -0.091563 0.004630
siesta: 121 -0.457816 0.091563 0.457816 0.004630
siesta: 122 -0.366253 0.183126 0.366253 0.004630
siesta: 123 -0.274689 0.274689 0.274690 0.004630
siesta: 124 -0.183126 0.366252 0.183127 0.004630
siesta: 125 -0.091563 0.457815 0.091563 0.004630
siesta: 126 0.000000 0.549378 0.000000 0.004630
siesta: 127 -0.366252 0.000000 0.549379 0.004630
siesta: 128 -0.274689 0.091563 0.457816 0.004630
siesta: 129 -0.183126 0.183126 0.366253 0.004630
siesta: 130 -0.091563 0.274689 0.274690 0.004630
siesta: 131 0.000000 0.366252 0.183127 0.004630
siesta: 132 0.091563 0.457815 0.091563 0.004630
siesta: 133 -0.274689 -0.091563 0.640943 0.004630
siesta: 134 -0.183126 0.000000 0.549379 0.004630
siesta: 135 -0.091563 0.091563 0.457816 0.004630
siesta: 136 0.000000 0.183126 0.366253 0.004630
siesta: 137 0.091563 0.274689 0.274690 0.004630
siesta: 138 0.183126 0.366252 0.183127 0.004630
siesta: 139 -0.183126 -0.183126 0.732506 0.004630
siesta: 140 -0.091563 -0.091563 0.640943 0.004630
siesta: 141 0.000000 0.000000 0.549379 0.004630
siesta: 142 0.091563 0.091563 0.457816 0.004630
siesta: 143 0.183126 0.183126 0.366253 0.004630
siesta: 144 0.274689 0.274689 0.274690 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.839 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.026070 3.026073 0.000000
3.026070 0.000000 3.026066
0.000000 3.026072 3.026066
outcell: Cell vector modules (Ang) : 4.279511 4.279506 4.279508
outcell: Cell angles (23,13,12) (deg): 60.0001 60.0000 60.0000
outcell: Cell volume (Ang**3) : 55.4200
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 293.366 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6481 -708.7865 -708.8120 0.0287 -4.2489
siesta: 2 -708.6660 -708.6257 -708.6503 0.0318 -4.4969
siesta: 3 -708.6411 -708.6820 -708.7018 0.0061 -4.3376
siesta: 4 -708.6412 -708.6348 -708.6575 0.0013 -4.3348
siesta: 5 -708.6410 -708.6390 -708.6616 0.0004 -4.3300
siesta: 6 -708.6410 -708.6407 -708.6635 0.0002 -4.3337
siesta: 7 -708.6410 -708.6411 -708.6638 0.0004 -4.3335
siesta: 8 -708.6410 -708.6414 -708.6641 0.0001 -4.3337
siesta: 9 -708.6410 -708.6413 -708.6641 0.0000 -4.3336
siesta: E_KS(eV) = -708.6411
siesta: Atomic forces (eV/Ang):
1 0.002684 0.002710 0.002724
2 -0.002313 -0.002342 -0.002356
----------------------------------------
Tot 0.000371 0.000369 0.000369
----------------------------------------
Max 0.002724
Res 0.002528 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002724 constrained
Stress-tensor-Voigt (kbar): -3.68 -3.68 -3.68 -0.02
-0.02 -0.02
Target enthalpy (eV/cell) -708.6638
siesta: Stress tensor (static) (eV/Ang**3):
-0.002297 -0.000013 -0.000014
-0.000013 -0.002297 -0.000014
-0.000014 -0.000014 -0.002298
siesta: Pressure (static): 3.68114354 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.002297 -0.000013 -0.000014
-0.000013 -0.002297 -0.000014
-0.000014 -0.000014 -0.002298
siesta: Pressure (total): 3.68114354 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.445 0.162 0.028 0.751 0.902 0.806 0.668 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.097 -0.097 -0.097 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.555 1.034 -0.080 0.928 0.928 0.928 -0.062 -0.062 -0.062
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.270 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.730 1.042 -0.079 0.990 0.990 0.990 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0319
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 5
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365275 0.000005 0.000005 0.004630
siesta: 2 -0.273956 0.091323 -0.091316 0.004630
siesta: 3 -0.182637 0.182642 -0.182637 0.004630
siesta: 4 -0.091319 0.273960 -0.273958 0.004630
siesta: 5 0.000000 0.365279 -0.365279 0.004630
siesta: 6 0.091319 0.456598 -0.456600 0.004630
siesta: 7 -0.273956 -0.091316 0.091323 0.004630
siesta: 8 -0.182637 0.000002 0.000002 0.004630
siesta: 9 -0.091319 0.091321 -0.091319 0.004630
siesta: 10 0.000000 0.182640 -0.182640 0.004630
siesta: 11 0.091319 0.273958 -0.273961 0.004630
siesta: 12 0.182637 0.365277 -0.365282 0.004630
siesta: 13 -0.182637 -0.182637 0.182642 0.004630
siesta: 14 -0.091319 -0.091319 0.091321 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091319 0.091319 -0.091321 0.004630
siesta: 17 0.182637 0.182637 -0.182642 0.004630
siesta: 18 0.273956 0.273956 -0.273963 0.004630
siesta: 19 -0.091319 -0.273958 0.273961 0.004630
siesta: 20 0.000000 -0.182640 0.182640 0.004630
siesta: 21 0.091319 -0.091321 0.091319 0.004630
siesta: 22 0.182637 -0.000002 -0.000002 0.004630
siesta: 23 0.273956 0.091316 -0.091323 0.004630
siesta: 24 0.365275 0.182635 -0.182644 0.004630
siesta: 25 0.000000 -0.365279 0.365279 0.004630
siesta: 26 0.091319 -0.273960 0.273958 0.004630
siesta: 27 0.182637 -0.182642 0.182637 0.004630
siesta: 28 0.273956 -0.091323 0.091316 0.004630
siesta: 29 0.365275 -0.000005 -0.000005 0.004630
siesta: 30 0.456593 0.091314 -0.091326 0.004630
siesta: 31 0.091319 -0.456600 0.456598 0.004630
siesta: 32 0.182637 -0.365281 0.365277 0.004630
siesta: 33 0.273956 -0.273963 0.273956 0.004630
siesta: 34 0.365275 -0.182644 0.182635 0.004630
siesta: 35 0.456593 -0.091326 0.091314 0.004630
siesta: 36 0.547912 -0.000007 -0.000007 0.004630
siesta: 37 -0.456596 0.091323 0.091323 0.009259
siesta: 38 -0.365277 0.182642 0.000002 0.009259
siesta: 39 -0.273958 0.273960 -0.091319 0.009259
siesta: 40 -0.182640 0.365279 -0.182640 0.009259
siesta: 41 -0.091321 0.456598 -0.273961 0.009259
siesta: 42 -0.000002 0.547916 -0.365282 0.009259
siesta: 43 -0.365277 0.000002 0.182642 0.009259
siesta: 44 -0.273958 0.091321 0.091321 0.009259
siesta: 45 -0.182640 0.182639 0.000000 0.009259
siesta: 46 -0.091321 0.273958 -0.091321 0.009259
siesta: 47 -0.000002 0.365277 -0.182642 0.009259
siesta: 48 0.091316 0.456595 -0.273963 0.009259
siesta: 49 -0.273958 -0.091319 0.273961 0.009259
siesta: 50 -0.182640 0.000000 0.182640 0.009259
siesta: 51 -0.091321 0.091319 0.091319 0.009259
siesta: 52 -0.000002 0.182637 -0.000002 0.009259
siesta: 53 0.091316 0.273956 -0.091323 0.009259
siesta: 54 0.182635 0.365274 -0.182644 0.009259
siesta: 55 -0.182640 -0.182640 0.365279 0.009259
siesta: 56 -0.091321 -0.091321 0.273958 0.009259
siesta: 57 -0.000002 -0.000002 0.182637 0.009259
siesta: 58 0.091316 0.091316 0.091316 0.009259
siesta: 59 0.182635 0.182635 -0.000005 0.009259
siesta: 60 0.273954 0.273953 -0.091326 0.009259
siesta: 61 -0.091321 -0.273960 0.456598 0.009259
siesta: 62 -0.000002 -0.182642 0.365277 0.009259
siesta: 63 0.091316 -0.091323 0.273956 0.009259
siesta: 64 0.182635 -0.000005 0.182635 0.009259
siesta: 65 0.273954 0.091314 0.091314 0.009259
siesta: 66 0.365272 0.182633 -0.000007 0.009259
siesta: 67 -0.000002 -0.365281 0.547917 0.009259
siesta: 68 0.091316 -0.273963 0.456596 0.009259
siesta: 69 0.182635 -0.182644 0.365275 0.009259
siesta: 70 0.273954 -0.091326 0.273954 0.009259
siesta: 71 0.365272 -0.000007 0.182633 0.009259
siesta: 72 0.456591 0.091312 0.091312 0.009259
siesta: 73 -0.547917 0.182642 0.182642 0.009259
siesta: 74 -0.456598 0.273960 0.091321 0.009259
siesta: 75 -0.365279 0.365279 0.000000 0.009259
siesta: 76 -0.273961 0.456598 -0.091321 0.009259
siesta: 77 -0.182642 0.547916 -0.182642 0.009259
siesta: 78 -0.091323 0.639235 -0.273963 0.009259
siesta: 79 -0.456598 0.091321 0.273961 0.009259
siesta: 80 -0.365279 0.182639 0.182640 0.009259
siesta: 81 -0.273961 0.273958 0.091319 0.009259
siesta: 82 -0.182642 0.365277 -0.000002 0.009259
siesta: 83 -0.091323 0.456595 -0.091323 0.009259
siesta: 84 -0.000005 0.547914 -0.182644 0.009259
siesta: 85 -0.365279 0.000000 0.365279 0.009259
siesta: 86 -0.273961 0.091319 0.273958 0.009259
siesta: 87 -0.182642 0.182637 0.182637 0.009259
siesta: 88 -0.091323 0.273956 0.091316 0.009259
siesta: 89 -0.000005 0.365274 -0.000005 0.009259
siesta: 90 0.091314 0.456593 -0.091326 0.009259
siesta: 91 -0.273961 -0.091321 0.456598 0.009259
siesta: 92 -0.182642 -0.000002 0.365277 0.009259
siesta: 93 -0.091323 0.091316 0.273956 0.009259
siesta: 94 -0.000005 0.182635 0.182635 0.009259
siesta: 95 0.091314 0.273953 0.091314 0.009259
siesta: 96 0.182633 0.365272 -0.000007 0.009259
siesta: 97 -0.182642 -0.182642 0.547917 0.009259
siesta: 98 -0.091323 -0.091323 0.456596 0.009259
siesta: 99 -0.000005 -0.000005 0.365275 0.009259
siesta: 100 0.091314 0.091314 0.273954 0.009259
siesta: 101 0.182633 0.182633 0.182633 0.009259
siesta: 102 0.273951 0.273951 0.091312 0.009259
siesta: 103 -0.091323 -0.273963 0.639235 0.009259
siesta: 104 -0.000005 -0.182644 0.547914 0.009259
siesta: 105 0.091314 -0.091326 0.456593 0.009259
siesta: 106 0.182633 -0.000007 0.365272 0.009259
siesta: 107 0.273951 0.091312 0.273951 0.009259
siesta: 108 0.365270 0.182630 0.182630 0.009259
siesta: 109 -0.639238 0.273960 0.273961 0.004630
siesta: 110 -0.547919 0.365279 0.182640 0.004630
siesta: 111 -0.456600 0.456598 0.091319 0.004630
siesta: 112 -0.365282 0.547916 -0.000002 0.004630
siesta: 113 -0.273963 0.639235 -0.091323 0.004630
siesta: 114 -0.182644 0.730553 -0.182644 0.004630
siesta: 115 -0.547919 0.182639 0.365279 0.004630
siesta: 116 -0.456600 0.273958 0.273958 0.004630
siesta: 117 -0.365282 0.365277 0.182637 0.004630
siesta: 118 -0.273963 0.456595 0.091316 0.004630
siesta: 119 -0.182644 0.547914 -0.000005 0.004630
siesta: 120 -0.091326 0.639232 -0.091326 0.004630
siesta: 121 -0.456600 0.091319 0.456598 0.004630
siesta: 122 -0.365282 0.182637 0.365277 0.004630
siesta: 123 -0.273963 0.273956 0.273956 0.004630
siesta: 124 -0.182644 0.365274 0.182635 0.004630
siesta: 125 -0.091326 0.456593 0.091314 0.004630
siesta: 126 -0.000007 0.547912 -0.000007 0.004630
siesta: 127 -0.365282 -0.000002 0.547917 0.004630
siesta: 128 -0.273963 0.091316 0.456596 0.004630
siesta: 129 -0.182644 0.182635 0.365275 0.004630
siesta: 130 -0.091326 0.273953 0.273954 0.004630
siesta: 131 -0.000007 0.365272 0.182633 0.004630
siesta: 132 0.091312 0.456591 0.091312 0.004630
siesta: 133 -0.273963 -0.091323 0.639235 0.004630
siesta: 134 -0.182644 -0.000005 0.547914 0.004630
siesta: 135 -0.091326 0.091314 0.456593 0.004630
siesta: 136 -0.000007 0.182633 0.365272 0.004630
siesta: 137 0.091312 0.273951 0.273951 0.004630
siesta: 138 0.182630 0.365270 0.182630 0.004630
siesta: 139 -0.182644 -0.182644 0.730554 0.004630
siesta: 140 -0.091326 -0.091326 0.639233 0.004630
siesta: 141 -0.000007 -0.000007 0.547912 0.004630
siesta: 142 0.091312 0.091312 0.456591 0.004630
siesta: 143 0.182630 0.182630 0.365270 0.004630
siesta: 144 0.273949 0.273949 0.273949 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.873 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.034209 3.034211 0.000077
3.034210 0.000077 3.034208
0.000077 3.034212 3.034208
outcell: Cell vector modules (Ang) : 4.291022 4.291019 4.291021
outcell: Cell angles (23,13,12) (deg): 59.9984 59.9983 59.9983
outcell: Cell volume (Ang**3) : 55.8664
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 291.787 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6410 -708.6211 -708.6438 0.0038 -4.3484
siesta: 2 -708.6406 -708.6406 -708.6634 0.0044 -4.3080
siesta: 3 -708.6406 -708.6349 -708.6584 0.0008 -4.3319
siesta: 4 -708.6406 -708.6406 -708.6638 0.0001 -4.3349
siesta: 5 -708.6406 -708.6407 -708.6637 0.0001 -4.3343
siesta: E_KS(eV) = -708.6406
siesta: Atomic forces (eV/Ang):
1 -0.027874 -0.027899 -0.027912
2 0.019178 0.019204 0.019217
----------------------------------------
Tot -0.008696 -0.008695 -0.008695
----------------------------------------
Max 0.027912
Res 0.023945 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.027912 constrained
Stress-tensor-Voigt (kbar): 3.73 3.73 3.73 0.06
0.06 0.06
Target enthalpy (eV/cell) -708.6637
siesta: Stress tensor (static) (eV/Ang**3):
0.002327 0.000038 0.000037
0.000038 0.002327 0.000037
0.000037 0.000037 0.002326
siesta: Pressure (static): -3.72779912 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002327 0.000038 0.000037
0.000038 0.002327 0.000037
0.000037 0.000037 0.002326
siesta: Pressure (total): -3.72779912 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.447 0.164 0.027 0.750 0.902 0.806 0.667 0.806 0.889
0.750 0.065 0.090 0.076 0.050 0.076 0.091 0.065
0.153 0.153 0.153 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.553 1.034 -0.079 0.927 0.927 0.927 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.273 0.084 0.052 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.727 1.041 -0.079 0.988 0.988 0.988 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 6
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365826 0.000002 0.000002 0.004630
siesta: 2 -0.274369 0.091458 -0.091455 0.004630
siesta: 3 -0.182913 0.182915 -0.182913 0.004630
siesta: 4 -0.091456 0.274371 -0.274370 0.004630
siesta: 5 0.000000 0.365827 -0.365828 0.004630
siesta: 6 0.091456 0.457284 -0.457285 0.004630
siesta: 7 -0.274369 -0.091455 0.091458 0.004630
siesta: 8 -0.182913 0.000001 0.000001 0.004630
siesta: 9 -0.091456 0.091457 -0.091456 0.004630
siesta: 10 0.000000 0.182914 -0.182914 0.004630
siesta: 11 0.091456 0.274370 -0.274371 0.004630
siesta: 12 0.182913 0.365826 -0.365829 0.004630
siesta: 13 -0.182913 -0.182913 0.182915 0.004630
siesta: 14 -0.091456 -0.091456 0.091457 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091456 0.091456 -0.091457 0.004630
siesta: 17 0.182913 0.182913 -0.182915 0.004630
siesta: 18 0.274369 0.274369 -0.274372 0.004630
siesta: 19 -0.091456 -0.274370 0.274371 0.004630
siesta: 20 0.000000 -0.182914 0.182914 0.004630
siesta: 21 0.091456 -0.091457 0.091456 0.004630
siesta: 22 0.182913 -0.000001 -0.000001 0.004630
siesta: 23 0.274369 0.091455 -0.091458 0.004630
siesta: 24 0.365826 0.182912 -0.182916 0.004630
siesta: 25 0.000000 -0.365827 0.365828 0.004630
siesta: 26 0.091456 -0.274371 0.274370 0.004630
siesta: 27 0.182913 -0.182915 0.182913 0.004630
siesta: 28 0.274369 -0.091458 0.091455 0.004630
siesta: 29 0.365826 -0.000002 -0.000002 0.004630
siesta: 30 0.457282 0.091454 -0.091460 0.004630
siesta: 31 0.091456 -0.457285 0.457284 0.004630
siesta: 32 0.182913 -0.365828 0.365827 0.004630
siesta: 33 0.274369 -0.274372 0.274369 0.004630
siesta: 34 0.365826 -0.182916 0.182912 0.004630
siesta: 35 0.457282 -0.091459 0.091454 0.004630
siesta: 36 0.548738 -0.000003 -0.000003 0.004630
siesta: 37 -0.457283 0.091458 0.091458 0.009259
siesta: 38 -0.365827 0.182915 0.000001 0.009259
siesta: 39 -0.274370 0.274371 -0.091456 0.009259
siesta: 40 -0.182914 0.365827 -0.182914 0.009259
siesta: 41 -0.091457 0.457284 -0.274371 0.009259
siesta: 42 -0.000001 0.548740 -0.365829 0.009259
siesta: 43 -0.365827 0.000001 0.182915 0.009259
siesta: 44 -0.274370 0.091457 0.091457 0.009259
siesta: 45 -0.182914 0.182914 0.000000 0.009259
siesta: 46 -0.091457 0.274370 -0.091457 0.009259
siesta: 47 -0.000001 0.365826 -0.182915 0.009259
siesta: 48 0.091455 0.457283 -0.274372 0.009259
siesta: 49 -0.274370 -0.091456 0.274371 0.009259
siesta: 50 -0.182914 0.000000 0.182914 0.009259
siesta: 51 -0.091457 0.091456 0.091456 0.009259
siesta: 52 -0.000001 0.182913 -0.000001 0.009259
siesta: 53 0.091455 0.274369 -0.091458 0.009259
siesta: 54 0.182912 0.365825 -0.182916 0.009259
siesta: 55 -0.182914 -0.182914 0.365828 0.009259
siesta: 56 -0.091457 -0.091457 0.274370 0.009259
siesta: 57 -0.000001 -0.000001 0.182913 0.009259
siesta: 58 0.091455 0.091455 0.091455 0.009259
siesta: 59 0.182912 0.182912 -0.000002 0.009259
siesta: 60 0.274368 0.274368 -0.091460 0.009259
siesta: 61 -0.091457 -0.274371 0.457284 0.009259
siesta: 62 -0.000001 -0.182915 0.365827 0.009259
siesta: 63 0.091455 -0.091458 0.274369 0.009259
siesta: 64 0.182912 -0.000002 0.182912 0.009259
siesta: 65 0.274368 0.091454 0.091454 0.009259
siesta: 66 0.365825 0.182911 -0.000003 0.009259
siesta: 67 -0.000001 -0.365828 0.548741 0.009259
siesta: 68 0.091455 -0.274372 0.457283 0.009259
siesta: 69 0.182912 -0.182916 0.365826 0.009259
siesta: 70 0.274368 -0.091459 0.274368 0.009259
siesta: 71 0.365825 -0.000003 0.182911 0.009259
siesta: 72 0.457281 0.091453 0.091453 0.009259
siesta: 73 -0.548740 0.182915 0.182915 0.009259
siesta: 74 -0.457284 0.274371 0.091457 0.009259
siesta: 75 -0.365828 0.365827 0.000000 0.009259
siesta: 76 -0.274371 0.457284 -0.091457 0.009259
siesta: 77 -0.182915 0.548740 -0.182915 0.009259
siesta: 78 -0.091458 0.640196 -0.274372 0.009259
siesta: 79 -0.457284 0.091457 0.274371 0.009259
siesta: 80 -0.365828 0.182914 0.182914 0.009259
siesta: 81 -0.274371 0.274370 0.091456 0.009259
siesta: 82 -0.182915 0.365826 -0.000001 0.009259
siesta: 83 -0.091458 0.457283 -0.091458 0.009259
siesta: 84 -0.000002 0.548739 -0.182916 0.009259
siesta: 85 -0.365828 0.000000 0.365828 0.009259
siesta: 86 -0.274371 0.091456 0.274370 0.009259
siesta: 87 -0.182915 0.182913 0.182913 0.009259
siesta: 88 -0.091458 0.274369 0.091455 0.009259
siesta: 89 -0.000002 0.365825 -0.000002 0.009259
siesta: 90 0.091454 0.457282 -0.091460 0.009259
siesta: 91 -0.274371 -0.091457 0.457284 0.009259
siesta: 92 -0.182915 -0.000001 0.365827 0.009259
siesta: 93 -0.091458 0.091455 0.274369 0.009259
siesta: 94 -0.000002 0.182912 0.182912 0.009259
siesta: 95 0.091454 0.274368 0.091454 0.009259
siesta: 96 0.182911 0.365824 -0.000003 0.009259
siesta: 97 -0.182915 -0.182915 0.548741 0.009259
siesta: 98 -0.091458 -0.091458 0.457283 0.009259
siesta: 99 -0.000002 -0.000002 0.365826 0.009259
siesta: 100 0.091454 0.091454 0.274368 0.009259
siesta: 101 0.182911 0.182911 0.182911 0.009259
siesta: 102 0.274367 0.274367 0.091453 0.009259
siesta: 103 -0.091458 -0.274372 0.640197 0.009259
siesta: 104 -0.000002 -0.182916 0.548740 0.009259
siesta: 105 0.091454 -0.091459 0.457282 0.009259
siesta: 106 0.182911 -0.000003 0.365825 0.009259
siesta: 107 0.274367 0.091453 0.274367 0.009259
siesta: 108 0.365824 0.182910 0.182910 0.009259
siesta: 109 -0.640198 0.274371 0.274371 0.004630
siesta: 110 -0.548742 0.365827 0.182914 0.004630
siesta: 111 -0.457285 0.457284 0.091456 0.004630
siesta: 112 -0.365829 0.548740 -0.000001 0.004630
siesta: 113 -0.274372 0.640196 -0.091458 0.004630
siesta: 114 -0.182916 0.731653 -0.182916 0.004630
siesta: 115 -0.548741 0.182914 0.365828 0.004630
siesta: 116 -0.457285 0.274370 0.274370 0.004630
siesta: 117 -0.365829 0.365826 0.182913 0.004630
siesta: 118 -0.274372 0.457283 0.091455 0.004630
siesta: 119 -0.182916 0.548739 -0.000002 0.004630
siesta: 120 -0.091459 0.640195 -0.091460 0.004630
siesta: 121 -0.457285 0.091456 0.457284 0.004630
siesta: 122 -0.365829 0.182913 0.365827 0.004630
siesta: 123 -0.274372 0.274369 0.274369 0.004630
siesta: 124 -0.182916 0.365825 0.182912 0.004630
siesta: 125 -0.091459 0.457282 0.091454 0.004630
siesta: 126 -0.000003 0.548738 -0.000003 0.004630
siesta: 127 -0.365829 -0.000001 0.548741 0.004630
siesta: 128 -0.274372 0.091455 0.457283 0.004630
siesta: 129 -0.182916 0.182912 0.365826 0.004630
siesta: 130 -0.091459 0.274368 0.274368 0.004630
siesta: 131 -0.000003 0.365824 0.182911 0.004630
siesta: 132 0.091453 0.457281 0.091453 0.004630
siesta: 133 -0.274372 -0.091458 0.640197 0.004630
siesta: 134 -0.182916 -0.000002 0.548740 0.004630
siesta: 135 -0.091459 0.091454 0.457282 0.004630
siesta: 136 -0.000003 0.182911 0.365825 0.004630
siesta: 137 0.091453 0.274367 0.274367 0.004630
siesta: 138 0.182910 0.365823 0.182910 0.004630
siesta: 139 -0.182916 -0.182916 0.731654 0.004630
siesta: 140 -0.091459 -0.091459 0.640196 0.004630
siesta: 141 -0.000003 -0.000003 0.548739 0.004630
siesta: 142 0.091453 0.091453 0.457281 0.004630
siesta: 143 0.182910 0.182910 0.365824 0.004630
siesta: 144 0.274366 0.274366 0.274366 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.853 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.029618 3.029620 0.000033
3.029618 0.000034 3.029615
0.000034 3.029620 3.029615
outcell: Cell vector modules (Ang) : 4.284528 4.284524 4.284526
outcell: Cell angles (23,13,12) (deg): 59.9993 59.9992 59.9993
outcell: Cell volume (Ang**3) : 55.6143
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.676 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6411 -708.6520 -708.6751 0.0020 -4.3262
siesta: 2 -708.6415 -708.6409 -708.6640 0.0024 -4.3481
siesta: 3 -708.6412 -708.6441 -708.6668 0.0005 -4.3351
siesta: 4 -708.6412 -708.6411 -708.6640 0.0005 -4.3337
siesta: 5 -708.6412 -708.6411 -708.6640 0.0005 -4.3337
siesta: 6 -708.6412 -708.6412 -708.6641 0.0002 -4.3336
siesta: 7 -708.6412 -708.6412 -708.6641 0.0000 -4.3339
siesta: E_KS(eV) = -708.6412
siesta: Atomic forces (eV/Ang):
1 -0.005308 -0.005307 -0.005297
2 0.006442 0.006441 0.006442
----------------------------------------
Tot 0.001134 0.001134 0.001145
----------------------------------------
Max 0.006442
Res 0.005900 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006442 constrained
Stress-tensor-Voigt (kbar): 0.21 0.21 0.21 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6641
siesta: Stress tensor (static) (eV/Ang**3):
0.000130 -0.000001 -0.000001
-0.000001 0.000130 -0.000001
-0.000001 -0.000001 0.000130
siesta: Pressure (static): -0.20838619 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000130 -0.000001 -0.000001
-0.000001 0.000130 -0.000001
-0.000001 -0.000001 0.000130
siesta: Pressure (total): -0.20838619 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.272 0.083 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0139
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 7
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365522 0.000004 0.000004 0.004630
siesta: 2 -0.274142 0.091384 -0.091379 0.004630
siesta: 3 -0.182761 0.182765 -0.182761 0.004630
siesta: 4 -0.091381 0.274145 -0.274144 0.004630
siesta: 5 0.000000 0.365526 -0.365527 0.004630
siesta: 6 0.091381 0.456907 -0.456909 0.004630
siesta: 7 -0.274142 -0.091379 0.091385 0.004630
siesta: 8 -0.182761 0.000002 0.000002 0.004630
siesta: 9 -0.091381 0.091382 -0.091381 0.004630
siesta: 10 0.000000 0.182763 -0.182763 0.004630
siesta: 11 0.091381 0.274144 -0.274146 0.004630
siesta: 12 0.182761 0.365524 -0.365529 0.004630
siesta: 13 -0.182761 -0.182761 0.182765 0.004630
siesta: 14 -0.091381 -0.091381 0.091383 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091381 0.091381 -0.091383 0.004630
siesta: 17 0.182761 0.182761 -0.182765 0.004630
siesta: 18 0.274142 0.274142 -0.274148 0.004630
siesta: 19 -0.091381 -0.274144 0.274146 0.004630
siesta: 20 0.000000 -0.182763 0.182763 0.004630
siesta: 21 0.091381 -0.091382 0.091381 0.004630
siesta: 22 0.182761 -0.000002 -0.000002 0.004630
siesta: 23 0.274142 0.091379 -0.091385 0.004630
siesta: 24 0.365522 0.182759 -0.182767 0.004630
siesta: 25 0.000000 -0.365526 0.365527 0.004630
siesta: 26 0.091381 -0.274145 0.274144 0.004630
siesta: 27 0.182761 -0.182765 0.182761 0.004630
siesta: 28 0.274142 -0.091384 0.091379 0.004630
siesta: 29 0.365522 -0.000004 -0.000004 0.004630
siesta: 30 0.456903 0.091377 -0.091387 0.004630
siesta: 31 0.091380 -0.456908 0.456907 0.004630
siesta: 32 0.182761 -0.365528 0.365525 0.004630
siesta: 33 0.274142 -0.274147 0.274142 0.004630
siesta: 34 0.365522 -0.182767 0.182759 0.004630
siesta: 35 0.456903 -0.091386 0.091377 0.004630
siesta: 36 0.548283 -0.000006 -0.000006 0.004630
siesta: 37 -0.456905 0.091384 0.091385 0.009259
siesta: 38 -0.365524 0.182765 0.000002 0.009259
siesta: 39 -0.274144 0.274145 -0.091381 0.009259
siesta: 40 -0.182763 0.365526 -0.182763 0.009259
siesta: 41 -0.091382 0.456906 -0.274146 0.009259
siesta: 42 -0.000002 0.548287 -0.365529 0.009259
siesta: 43 -0.365524 0.000002 0.182765 0.009259
siesta: 44 -0.274144 0.091382 0.091383 0.009259
siesta: 45 -0.182763 0.182763 0.000000 0.009259
siesta: 46 -0.091383 0.274143 -0.091383 0.009259
siesta: 47 -0.000002 0.365524 -0.182765 0.009259
siesta: 48 0.091379 0.456905 -0.274148 0.009259
siesta: 49 -0.274144 -0.091381 0.274146 0.009259
siesta: 50 -0.182763 0.000000 0.182763 0.009259
siesta: 51 -0.091383 0.091380 0.091381 0.009259
siesta: 52 -0.000002 0.182761 -0.000002 0.009259
siesta: 53 0.091379 0.274142 -0.091385 0.009259
siesta: 54 0.182759 0.365522 -0.182767 0.009259
siesta: 55 -0.182763 -0.182763 0.365527 0.009259
siesta: 56 -0.091383 -0.091383 0.274144 0.009259
siesta: 57 -0.000002 -0.000002 0.182761 0.009259
siesta: 58 0.091379 0.091379 0.091379 0.009259
siesta: 59 0.182759 0.182759 -0.000004 0.009259
siesta: 60 0.274140 0.274140 -0.091387 0.009259
siesta: 61 -0.091383 -0.274146 0.456907 0.009259
siesta: 62 -0.000002 -0.182765 0.365525 0.009259
siesta: 63 0.091379 -0.091384 0.274142 0.009259
siesta: 64 0.182759 -0.000004 0.182759 0.009259
siesta: 65 0.274140 0.091377 0.091377 0.009259
siesta: 66 0.365520 0.182757 -0.000006 0.009259
siesta: 67 -0.000002 -0.365528 0.548288 0.009259
siesta: 68 0.091379 -0.274147 0.456905 0.009259
siesta: 69 0.182759 -0.182767 0.365523 0.009259
siesta: 70 0.274140 -0.091386 0.274140 0.009259
siesta: 71 0.365520 -0.000006 0.182757 0.009259
siesta: 72 0.456901 0.091375 0.091375 0.009259
siesta: 73 -0.548287 0.182765 0.182765 0.009259
siesta: 74 -0.456907 0.274145 0.091383 0.009259
siesta: 75 -0.365526 0.365526 0.000000 0.009259
siesta: 76 -0.274146 0.456906 -0.091383 0.009259
siesta: 77 -0.182765 0.548287 -0.182765 0.009259
siesta: 78 -0.091384 0.639668 -0.274148 0.009259
siesta: 79 -0.456907 0.091382 0.274146 0.009259
siesta: 80 -0.365526 0.182763 0.182763 0.009259
siesta: 81 -0.274146 0.274143 0.091381 0.009259
siesta: 82 -0.182765 0.365524 -0.000002 0.009259
siesta: 83 -0.091384 0.456904 -0.091385 0.009259
siesta: 84 -0.000004 0.548285 -0.182767 0.009259
siesta: 85 -0.365526 0.000000 0.365527 0.009259
siesta: 86 -0.274146 0.091380 0.274144 0.009259
siesta: 87 -0.182765 0.182761 0.182761 0.009259
siesta: 88 -0.091385 0.274141 0.091379 0.009259
siesta: 89 -0.000004 0.365522 -0.000004 0.009259
siesta: 90 0.091377 0.456903 -0.091387 0.009259
siesta: 91 -0.274146 -0.091383 0.456907 0.009259
siesta: 92 -0.182765 -0.000002 0.365525 0.009259
siesta: 93 -0.091385 0.091378 0.274142 0.009259
siesta: 94 -0.000004 0.182759 0.182759 0.009259
siesta: 95 0.091377 0.274140 0.091377 0.009259
siesta: 96 0.182757 0.365520 -0.000006 0.009259
siesta: 97 -0.182765 -0.182765 0.548288 0.009259
siesta: 98 -0.091385 -0.091385 0.456905 0.009259
siesta: 99 -0.000004 -0.000004 0.365523 0.009259
siesta: 100 0.091377 0.091377 0.274140 0.009259
siesta: 101 0.182757 0.182757 0.182757 0.009259
siesta: 102 0.274138 0.274138 0.091375 0.009259
siesta: 103 -0.091385 -0.274148 0.639669 0.009259
siesta: 104 -0.000004 -0.182767 0.548286 0.009259
siesta: 105 0.091377 -0.091386 0.456903 0.009259
siesta: 106 0.182757 -0.000006 0.365521 0.009259
siesta: 107 0.274138 0.091375 0.274138 0.009259
siesta: 108 0.365518 0.182755 0.182755 0.009259
siesta: 109 -0.639670 0.274145 0.274146 0.004630
siesta: 110 -0.548289 0.365526 0.182763 0.004630
siesta: 111 -0.456909 0.456906 0.091381 0.004630
siesta: 112 -0.365528 0.548287 -0.000002 0.004630
siesta: 113 -0.274148 0.639667 -0.091385 0.004630
siesta: 114 -0.182767 0.731048 -0.182767 0.004630
siesta: 115 -0.548289 0.182763 0.365527 0.004630
siesta: 116 -0.456909 0.274143 0.274144 0.004630
siesta: 117 -0.365528 0.365524 0.182761 0.004630
siesta: 118 -0.274148 0.456904 0.091379 0.004630
siesta: 119 -0.182767 0.548285 -0.000004 0.004630
siesta: 120 -0.091386 0.639666 -0.091387 0.004630
siesta: 121 -0.456909 0.091380 0.456907 0.004630
siesta: 122 -0.365528 0.182761 0.365525 0.004630
siesta: 123 -0.274148 0.274141 0.274142 0.004630
siesta: 124 -0.182767 0.365522 0.182759 0.004630
siesta: 125 -0.091386 0.456902 0.091377 0.004630
siesta: 126 -0.000006 0.548283 -0.000006 0.004630
siesta: 127 -0.365528 -0.000002 0.548288 0.004630
siesta: 128 -0.274148 0.091378 0.456905 0.004630
siesta: 129 -0.182767 0.182759 0.365523 0.004630
siesta: 130 -0.091387 0.274139 0.274140 0.004630
siesta: 131 -0.000006 0.365520 0.182757 0.004630
siesta: 132 0.091375 0.456901 0.091375 0.004630
siesta: 133 -0.274148 -0.091385 0.639669 0.004630
siesta: 134 -0.182767 -0.000004 0.548286 0.004630
siesta: 135 -0.091387 0.091376 0.456903 0.004630
siesta: 136 -0.000006 0.182757 0.365521 0.004630
siesta: 137 0.091375 0.274138 0.274138 0.004630
siesta: 138 0.182755 0.365518 0.182755 0.004630
siesta: 139 -0.182767 -0.182767 0.731049 0.004630
siesta: 140 -0.091387 -0.091387 0.639667 0.004630
siesta: 141 -0.000006 -0.000006 0.548284 0.004630
siesta: 142 0.091375 0.091375 0.456901 0.004630
siesta: 143 0.182755 0.182755 0.365519 0.004630
siesta: 144 0.274136 0.274136 0.274136 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.864 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.032148 3.032150 0.000066
3.032148 0.000066 3.032146
0.000066 3.032151 3.032146
outcell: Cell vector modules (Ang) : 4.288106 4.288104 4.288105
outcell: Cell angles (23,13,12) (deg): 59.9986 59.9985 59.9986
outcell: Cell volume (Ang**3) : 55.7528
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.185 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6408 -708.6344 -708.6573 0.0016 -4.3383
siesta: 2 -708.6405 -708.6407 -708.6636 0.0013 -4.3263
siesta: 3 -708.6406 -708.6402 -708.6634 0.0002 -4.3328
siesta: 4 -708.6406 -708.6406 -708.6637 0.0001 -4.3343
siesta: E_KS(eV) = -708.6406
siesta: Atomic forces (eV/Ang):
1 0.038072 0.038053 0.038041
2 -0.034487 -0.034463 -0.034431
----------------------------------------
Tot 0.003585 0.003589 0.003610
----------------------------------------
Max 0.038072
Res 0.036302 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.038072 constrained
Stress-tensor-Voigt (kbar): 1.88 1.88 1.88 0.05
0.05 0.05
Target enthalpy (eV/cell) -708.6636
siesta: Stress tensor (static) (eV/Ang**3):
0.001175 0.000031 0.000029
0.000031 0.001175 0.000029
0.000029 0.000029 0.001175
siesta: Pressure (static): -1.88296087 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001175 0.000031 0.000029
0.000031 0.001175 0.000029
0.000029 0.000029 0.001175
siesta: Pressure (total): -1.88296087 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.163 0.028 0.750 0.902 0.806 0.667 0.806 0.889
0.750 0.065 0.090 0.075 0.050 0.075 0.091 0.065
0.153 0.153 0.153 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.273 0.083 0.052 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.727 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 8
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365792 0.000002 0.000002 0.004630
siesta: 2 -0.274344 0.091450 -0.091447 0.004630
siesta: 3 -0.182896 0.182898 -0.182896 0.004630
siesta: 4 -0.091448 0.274346 -0.274346 0.004630
siesta: 5 0.000000 0.365794 -0.365795 0.004630
siesta: 6 0.091448 0.457242 -0.457244 0.004630
siesta: 7 -0.274344 -0.091447 0.091450 0.004630
siesta: 8 -0.182896 0.000001 0.000001 0.004630
siesta: 9 -0.091448 0.091449 -0.091448 0.004630
siesta: 10 0.000000 0.182897 -0.182897 0.004630
siesta: 11 0.091448 0.274345 -0.274347 0.004630
siesta: 12 0.182896 0.365793 -0.365796 0.004630
siesta: 13 -0.182896 -0.182896 0.182899 0.004630
siesta: 14 -0.091448 -0.091448 0.091449 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091448 0.091448 -0.091449 0.004630
siesta: 17 0.182896 0.182896 -0.182899 0.004630
siesta: 18 0.274344 0.274344 -0.274348 0.004630
siesta: 19 -0.091448 -0.274345 0.274347 0.004630
siesta: 20 0.000000 -0.182897 0.182897 0.004630
siesta: 21 0.091448 -0.091449 0.091448 0.004630
siesta: 22 0.182896 -0.000001 -0.000001 0.004630
siesta: 23 0.274344 0.091447 -0.091450 0.004630
siesta: 24 0.365792 0.182895 -0.182900 0.004630
siesta: 25 0.000000 -0.365794 0.365795 0.004630
siesta: 26 0.091448 -0.274346 0.274346 0.004630
siesta: 27 0.182896 -0.182898 0.182896 0.004630
siesta: 28 0.274344 -0.091450 0.091447 0.004630
siesta: 29 0.365792 -0.000002 -0.000002 0.004630
siesta: 30 0.457240 0.091446 -0.091451 0.004630
siesta: 31 0.091448 -0.457243 0.457243 0.004630
siesta: 32 0.182896 -0.365795 0.365794 0.004630
siesta: 33 0.274344 -0.274347 0.274344 0.004630
siesta: 34 0.365792 -0.182899 0.182895 0.004630
siesta: 35 0.457240 -0.091451 0.091446 0.004630
siesta: 36 0.548688 -0.000003 -0.000003 0.004630
siesta: 37 -0.457241 0.091450 0.091450 0.009259
siesta: 38 -0.365793 0.182898 0.000001 0.009259
siesta: 39 -0.274345 0.274346 -0.091448 0.009259
siesta: 40 -0.182897 0.365794 -0.182897 0.009259
siesta: 41 -0.091449 0.457242 -0.274347 0.009259
siesta: 42 -0.000001 0.548690 -0.365796 0.009259
siesta: 43 -0.365793 0.000001 0.182899 0.009259
siesta: 44 -0.274345 0.091449 0.091449 0.009259
siesta: 45 -0.182897 0.182897 0.000000 0.009259
siesta: 46 -0.091449 0.274345 -0.091449 0.009259
siesta: 47 -0.000001 0.365793 -0.182899 0.009259
siesta: 48 0.091447 0.457241 -0.274348 0.009259
siesta: 49 -0.274345 -0.091448 0.274347 0.009259
siesta: 50 -0.182897 0.000000 0.182897 0.009259
siesta: 51 -0.091449 0.091448 0.091448 0.009259
siesta: 52 -0.000001 0.182896 -0.000001 0.009259
siesta: 53 0.091447 0.274344 -0.091450 0.009259
siesta: 54 0.182895 0.365792 -0.182900 0.009259
siesta: 55 -0.182897 -0.182897 0.365795 0.009259
siesta: 56 -0.091449 -0.091449 0.274346 0.009259
siesta: 57 -0.000001 -0.000001 0.182896 0.009259
siesta: 58 0.091447 0.091447 0.091447 0.009259
siesta: 59 0.182895 0.182895 -0.000002 0.009259
siesta: 60 0.274343 0.274343 -0.091451 0.009259
siesta: 61 -0.091449 -0.274346 0.457243 0.009259
siesta: 62 -0.000001 -0.182898 0.365794 0.009259
siesta: 63 0.091447 -0.091450 0.274344 0.009259
siesta: 64 0.182895 -0.000002 0.182895 0.009259
siesta: 65 0.274343 0.091446 0.091446 0.009259
siesta: 66 0.365791 0.182894 -0.000003 0.009259
siesta: 67 -0.000001 -0.365795 0.548691 0.009259
siesta: 68 0.091447 -0.274347 0.457242 0.009259
siesta: 69 0.182895 -0.182899 0.365793 0.009259
siesta: 70 0.274343 -0.091451 0.274343 0.009259
siesta: 71 0.365791 -0.000003 0.182894 0.009259
siesta: 72 0.457239 0.091445 0.091445 0.009259
siesta: 73 -0.548691 0.182898 0.182899 0.009259
siesta: 74 -0.457243 0.274346 0.091449 0.009259
siesta: 75 -0.365795 0.365794 0.000000 0.009259
siesta: 76 -0.274346 0.457242 -0.091449 0.009259
siesta: 77 -0.182898 0.548690 -0.182899 0.009259
siesta: 78 -0.091450 0.640138 -0.274348 0.009259
siesta: 79 -0.457243 0.091449 0.274347 0.009259
siesta: 80 -0.365795 0.182897 0.182897 0.009259
siesta: 81 -0.274346 0.274345 0.091448 0.009259
siesta: 82 -0.182898 0.365793 -0.000001 0.009259
siesta: 83 -0.091450 0.457241 -0.091450 0.009259
siesta: 84 -0.000002 0.548689 -0.182900 0.009259
siesta: 85 -0.365795 0.000000 0.365795 0.009259
siesta: 86 -0.274346 0.091448 0.274346 0.009259
siesta: 87 -0.182898 0.182896 0.182896 0.009259
siesta: 88 -0.091450 0.274344 0.091447 0.009259
siesta: 89 -0.000002 0.365792 -0.000002 0.009259
siesta: 90 0.091446 0.457240 -0.091451 0.009259
siesta: 91 -0.274346 -0.091449 0.457243 0.009259
siesta: 92 -0.182898 -0.000001 0.365794 0.009259
siesta: 93 -0.091450 0.091447 0.274344 0.009259
siesta: 94 -0.000002 0.182895 0.182895 0.009259
siesta: 95 0.091446 0.274343 0.091446 0.009259
siesta: 96 0.182894 0.365791 -0.000003 0.009259
siesta: 97 -0.182898 -0.182898 0.548691 0.009259
siesta: 98 -0.091450 -0.091450 0.457242 0.009259
siesta: 99 -0.000002 -0.000002 0.365793 0.009259
siesta: 100 0.091446 0.091446 0.274343 0.009259
siesta: 101 0.182894 0.182894 0.182894 0.009259
siesta: 102 0.274342 0.274342 0.091445 0.009259
siesta: 103 -0.091450 -0.274347 0.640139 0.009259
siesta: 104 -0.000002 -0.182899 0.548690 0.009259
siesta: 105 0.091446 -0.091451 0.457241 0.009259
siesta: 106 0.182894 -0.000003 0.365791 0.009259
siesta: 107 0.274342 0.091445 0.274342 0.009259
siesta: 108 0.365790 0.182893 0.182893 0.009259
siesta: 109 -0.640140 0.274346 0.274347 0.004630
siesta: 110 -0.548692 0.365794 0.182897 0.004630
siesta: 111 -0.457244 0.457242 0.091448 0.004630
siesta: 112 -0.365796 0.548690 -0.000001 0.004630
siesta: 113 -0.274348 0.640138 -0.091450 0.004630
siesta: 114 -0.182900 0.731586 -0.182900 0.004630
siesta: 115 -0.548692 0.182897 0.365795 0.004630
siesta: 116 -0.457244 0.274345 0.274346 0.004630
siesta: 117 -0.365796 0.365793 0.182896 0.004630
siesta: 118 -0.274348 0.457241 0.091447 0.004630
siesta: 119 -0.182900 0.548689 -0.000002 0.004630
siesta: 120 -0.091451 0.640137 -0.091451 0.004630
siesta: 121 -0.457244 0.091448 0.457243 0.004630
siesta: 122 -0.365796 0.182896 0.365794 0.004630
siesta: 123 -0.274348 0.274344 0.274344 0.004630
siesta: 124 -0.182900 0.365792 0.182895 0.004630
siesta: 125 -0.091451 0.457240 0.091446 0.004630
siesta: 126 -0.000003 0.548688 -0.000003 0.004630
siesta: 127 -0.365796 -0.000001 0.548691 0.004630
siesta: 128 -0.274348 0.091447 0.457242 0.004630
siesta: 129 -0.182899 0.182895 0.365793 0.004630
siesta: 130 -0.091451 0.274343 0.274343 0.004630
siesta: 131 -0.000003 0.365791 0.182894 0.004630
siesta: 132 0.091445 0.457239 0.091445 0.004630
siesta: 133 -0.274348 -0.091450 0.640139 0.004630
siesta: 134 -0.182899 -0.000002 0.548690 0.004630
siesta: 135 -0.091451 0.091446 0.457241 0.004630
siesta: 136 -0.000003 0.182894 0.365791 0.004630
siesta: 137 0.091445 0.274342 0.274342 0.004630
siesta: 138 0.182893 0.365790 0.182893 0.004630
siesta: 139 -0.182899 -0.182899 0.731587 0.004630
siesta: 140 -0.091451 -0.091451 0.640138 0.004630
siesta: 141 -0.000003 -0.000003 0.548689 0.004630
siesta: 142 0.091445 0.091445 0.457240 0.004630
siesta: 143 0.182893 0.182893 0.365790 0.004630
siesta: 144 0.274341 0.274341 0.274341 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.855 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.029896 3.029898 0.000037
3.029896 0.000037 3.029893
0.000037 3.029898 3.029893
outcell: Cell vector modules (Ang) : 4.284921 4.284918 4.284919
outcell: Cell angles (23,13,12) (deg): 59.9992 59.9992 59.9992
outcell: Cell volume (Ang**3) : 55.6295
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.622 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6411 -708.6464 -708.6694 0.0014 -4.3302
siesta: 2 -708.6413 -708.6411 -708.6641 0.0011 -4.3407
siesta: 3 -708.6412 -708.6415 -708.6643 0.0002 -4.3351
siesta: 4 -708.6412 -708.6411 -708.6640 0.0002 -4.3338
siesta: 5 -708.6412 -708.6412 -708.6641 0.0003 -4.3338
siesta: 6 -708.6412 -708.6412 -708.6641 0.0000 -4.3339
siesta: E_KS(eV) = -708.6412
siesta: Atomic forces (eV/Ang):
1 -0.002078 -0.002077 -0.002078
2 0.002108 0.002107 0.002112
----------------------------------------
Tot 0.000030 0.000029 0.000034
----------------------------------------
Max 0.002112
Res 0.002093 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002112 constrained
Stress-tensor-Voigt (kbar): 0.24 0.24 0.24 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6641
siesta: Stress tensor (static) (eV/Ang**3):
0.000150 0.000001 0.000001
0.000001 0.000151 0.000001
0.000001 0.000001 0.000150
siesta: Pressure (static): -0.24100100 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000150 0.000001 0.000001
0.000001 0.000151 0.000001
0.000001 0.000001 0.000150
siesta: Pressure (total): -0.24100100 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.272 0.083 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0015
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 9
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365834 0.000002 0.000002 0.004630
siesta: 2 -0.274376 0.091460 -0.091458 0.004630
siesta: 3 -0.182917 0.182919 -0.182917 0.004630
siesta: 4 -0.091459 0.274377 -0.274377 0.004630
siesta: 5 0.000000 0.365836 -0.365837 0.004630
siesta: 6 0.091459 0.457294 -0.457296 0.004630
siesta: 7 -0.274376 -0.091458 0.091461 0.004630
siesta: 8 -0.182917 0.000001 0.000001 0.004630
siesta: 9 -0.091459 0.091459 -0.091459 0.004630
siesta: 10 0.000000 0.182918 -0.182918 0.004630
siesta: 11 0.091459 0.274376 -0.274378 0.004630
siesta: 12 0.182917 0.365835 -0.365837 0.004630
siesta: 13 -0.182917 -0.182917 0.182919 0.004630
siesta: 14 -0.091459 -0.091459 0.091460 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091459 0.091459 -0.091460 0.004630
siesta: 17 0.182917 0.182917 -0.182919 0.004630
siesta: 18 0.274376 0.274376 -0.274379 0.004630
siesta: 19 -0.091459 -0.274376 0.274378 0.004630
siesta: 20 0.000000 -0.182918 0.182918 0.004630
siesta: 21 0.091459 -0.091459 0.091459 0.004630
siesta: 22 0.182917 -0.000001 -0.000001 0.004630
siesta: 23 0.274376 0.091458 -0.091461 0.004630
siesta: 24 0.365834 0.182916 -0.182920 0.004630
siesta: 25 0.000000 -0.365836 0.365837 0.004630
siesta: 26 0.091459 -0.274377 0.274377 0.004630
siesta: 27 0.182917 -0.182919 0.182917 0.004630
siesta: 28 0.274376 -0.091460 0.091458 0.004630
siesta: 29 0.365834 -0.000002 -0.000002 0.004630
siesta: 30 0.457293 0.091457 -0.091462 0.004630
siesta: 31 0.091459 -0.457295 0.457295 0.004630
siesta: 32 0.182917 -0.365837 0.365836 0.004630
siesta: 33 0.274376 -0.274378 0.274376 0.004630
siesta: 34 0.365834 -0.182920 0.182916 0.004630
siesta: 35 0.457293 -0.091461 0.091457 0.004630
siesta: 36 0.548751 -0.000003 -0.000003 0.004630
siesta: 37 -0.457294 0.091460 0.091461 0.009259
siesta: 38 -0.365835 0.182919 0.000001 0.009259
siesta: 39 -0.274377 0.274377 -0.091459 0.009259
siesta: 40 -0.182918 0.365836 -0.182918 0.009259
siesta: 41 -0.091460 0.457294 -0.274378 0.009259
siesta: 42 -0.000001 0.548753 -0.365837 0.009259
siesta: 43 -0.365835 0.000001 0.182919 0.009259
siesta: 44 -0.274377 0.091459 0.091460 0.009259
siesta: 45 -0.182918 0.182918 0.000000 0.009259
siesta: 46 -0.091460 0.274376 -0.091460 0.009259
siesta: 47 -0.000001 0.365835 -0.182919 0.009259
siesta: 48 0.091458 0.457294 -0.274379 0.009259
siesta: 49 -0.274377 -0.091458 0.274378 0.009259
siesta: 50 -0.182918 0.000000 0.182918 0.009259
siesta: 51 -0.091460 0.091459 0.091459 0.009259
siesta: 52 -0.000001 0.182917 -0.000001 0.009259
siesta: 53 0.091458 0.274376 -0.091461 0.009259
siesta: 54 0.182916 0.365834 -0.182920 0.009259
siesta: 55 -0.182918 -0.182918 0.365837 0.009259
siesta: 56 -0.091460 -0.091459 0.274377 0.009259
siesta: 57 -0.000001 -0.000001 0.182917 0.009259
siesta: 58 0.091458 0.091458 0.091458 0.009259
siesta: 59 0.182916 0.182916 -0.000002 0.009259
siesta: 60 0.274375 0.274375 -0.091462 0.009259
siesta: 61 -0.091460 -0.274377 0.457295 0.009259
siesta: 62 -0.000001 -0.182919 0.365836 0.009259
siesta: 63 0.091458 -0.091460 0.274376 0.009259
siesta: 64 0.182916 -0.000002 0.182916 0.009259
siesta: 65 0.274375 0.091457 0.091457 0.009259
siesta: 66 0.365833 0.182915 -0.000003 0.009259
siesta: 67 -0.000001 -0.365837 0.548754 0.009259
siesta: 68 0.091458 -0.274378 0.457294 0.009259
siesta: 69 0.182916 -0.182920 0.365835 0.009259
siesta: 70 0.274375 -0.091461 0.274375 0.009259
siesta: 71 0.365833 -0.000003 0.182915 0.009259
siesta: 72 0.457292 0.091456 0.091456 0.009259
siesta: 73 -0.548753 0.182919 0.182919 0.009259
siesta: 74 -0.457295 0.274377 0.091460 0.009259
siesta: 75 -0.365836 0.365836 0.000000 0.009259
siesta: 76 -0.274378 0.457294 -0.091460 0.009259
siesta: 77 -0.182919 0.548753 -0.182919 0.009259
siesta: 78 -0.091461 0.640211 -0.274379 0.009259
siesta: 79 -0.457295 0.091460 0.274378 0.009259
siesta: 80 -0.365836 0.182918 0.182918 0.009259
siesta: 81 -0.274378 0.274377 0.091459 0.009259
siesta: 82 -0.182919 0.365835 -0.000001 0.009259
siesta: 83 -0.091461 0.457294 -0.091461 0.009259
siesta: 84 -0.000002 0.548752 -0.182920 0.009259
siesta: 85 -0.365836 0.000000 0.365837 0.009259
siesta: 86 -0.274378 0.091459 0.274377 0.009259
siesta: 87 -0.182919 0.182917 0.182917 0.009259
siesta: 88 -0.091461 0.274376 0.091458 0.009259
siesta: 89 -0.000002 0.365834 -0.000002 0.009259
siesta: 90 0.091457 0.457293 -0.091462 0.009259
siesta: 91 -0.274378 -0.091459 0.457295 0.009259
siesta: 92 -0.182919 -0.000001 0.365836 0.009259
siesta: 93 -0.091460 0.091458 0.274376 0.009259
siesta: 94 -0.000002 0.182916 0.182916 0.009259
siesta: 95 0.091457 0.274375 0.091457 0.009259
siesta: 96 0.182915 0.365833 -0.000003 0.009259
siesta: 97 -0.182919 -0.182919 0.548754 0.009259
siesta: 98 -0.091460 -0.091460 0.457294 0.009259
siesta: 99 -0.000002 -0.000002 0.365835 0.009259
siesta: 100 0.091457 0.091457 0.274375 0.009259
siesta: 101 0.182915 0.182915 0.182915 0.009259
siesta: 102 0.274374 0.274374 0.091456 0.009259
siesta: 103 -0.091460 -0.274378 0.640212 0.009259
siesta: 104 -0.000002 -0.182920 0.548753 0.009259
siesta: 105 0.091457 -0.091461 0.457293 0.009259
siesta: 106 0.182915 -0.000003 0.365834 0.009259
siesta: 107 0.274374 0.091456 0.274374 0.009259
siesta: 108 0.365832 0.182914 0.182914 0.009259
siesta: 109 -0.640213 0.274377 0.274378 0.004630
siesta: 110 -0.548754 0.365836 0.182918 0.004630
siesta: 111 -0.457296 0.457295 0.091459 0.004630
siesta: 112 -0.365837 0.548753 -0.000001 0.004630
siesta: 113 -0.274379 0.640212 -0.091461 0.004630
siesta: 114 -0.182920 0.731670 -0.182920 0.004630
siesta: 115 -0.548754 0.182918 0.365837 0.004630
siesta: 116 -0.457296 0.274377 0.274377 0.004630
siesta: 117 -0.365837 0.365835 0.182917 0.004630
siesta: 118 -0.274379 0.457294 0.091458 0.004630
siesta: 119 -0.182920 0.548752 -0.000002 0.004630
siesta: 120 -0.091461 0.640211 -0.091462 0.004630
siesta: 121 -0.457296 0.091459 0.457295 0.004630
siesta: 122 -0.365837 0.182917 0.365836 0.004630
siesta: 123 -0.274379 0.274376 0.274376 0.004630
siesta: 124 -0.182920 0.365834 0.182916 0.004630
siesta: 125 -0.091461 0.457293 0.091457 0.004630
siesta: 126 -0.000003 0.548751 -0.000003 0.004630
siesta: 127 -0.365837 -0.000001 0.548754 0.004630
siesta: 128 -0.274379 0.091458 0.457294 0.004630
siesta: 129 -0.182920 0.182916 0.365835 0.004630
siesta: 130 -0.091461 0.274375 0.274375 0.004630
siesta: 131 -0.000003 0.365833 0.182915 0.004630
siesta: 132 0.091456 0.457292 0.091456 0.004630
siesta: 133 -0.274379 -0.091460 0.640212 0.004630
siesta: 134 -0.182920 -0.000002 0.548753 0.004630
siesta: 135 -0.091461 0.091457 0.457293 0.004630
siesta: 136 -0.000003 0.182915 0.365834 0.004630
siesta: 137 0.091456 0.274374 0.274374 0.004630
siesta: 138 0.182914 0.365832 0.182914 0.004630
siesta: 139 -0.182920 -0.182920 0.731671 0.004630
siesta: 140 -0.091461 -0.091461 0.640212 0.004630
siesta: 141 -0.000003 -0.000003 0.548752 0.004630
siesta: 142 0.091456 0.091456 0.457292 0.004630
siesta: 143 0.182914 0.182914 0.365833 0.004630
siesta: 144 0.274373 0.274373 0.274373 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.853 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.029545 3.029547 0.000032
3.029545 0.000032 3.029542
0.000032 3.029547 3.029542
outcell: Cell vector modules (Ang) : 4.284425 4.284422 4.284423
outcell: Cell angles (23,13,12) (deg): 59.9993 59.9993 59.9993
outcell: Cell volume (Ang**3) : 55.6103
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.690 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6412 -708.6420 -708.6649 0.0002 -4.3332
siesta: 2 -708.6412 -708.6412 -708.6641 0.0002 -4.3349
siesta: 3 -708.6412 -708.6413 -708.6642 0.0000 -4.3340
siesta: E_KS(eV) = -708.6412
siesta: Atomic forces (eV/Ang):
1 0.000118 0.000120 0.000123
2 -0.000395 -0.000397 -0.000397
----------------------------------------
Tot -0.000277 -0.000277 -0.000273
----------------------------------------
Max 0.000397
Res 0.000293 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000397 constrained
Stress-tensor-Voigt (kbar): 0.22 0.22 0.22 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6641
siesta: Stress tensor (static) (eV/Ang**3):
0.000139 0.000001 0.000001
0.000001 0.000140 0.000001
0.000001 0.000001 0.000139
siesta: Pressure (static): -0.22332801 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000139 0.000001 0.000001
0.000001 0.000140 0.000001
0.000001 0.000001 0.000139
siesta: Pressure (total): -0.22332801 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.272 0.083 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 10
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365902 0.000001 0.000001 0.004630
siesta: 2 -0.274426 0.091477 -0.091475 0.004630
siesta: 3 -0.182951 0.182952 -0.182951 0.004630
siesta: 4 -0.091475 0.274427 -0.274427 0.004630
siesta: 5 0.000000 0.365903 -0.365903 0.004630
siesta: 6 0.091475 0.457378 -0.457379 0.004630
siesta: 7 -0.274426 -0.091475 0.091477 0.004630
siesta: 8 -0.182951 0.000001 0.000001 0.004630
siesta: 9 -0.091475 0.091476 -0.091475 0.004630
siesta: 10 0.000000 0.182951 -0.182952 0.004630
siesta: 11 0.091475 0.274427 -0.274428 0.004630
siesta: 12 0.182951 0.365902 -0.365904 0.004630
siesta: 13 -0.182951 -0.182951 0.182952 0.004630
siesta: 14 -0.091475 -0.091475 0.091476 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091475 0.091475 -0.091476 0.004630
siesta: 17 0.182951 0.182951 -0.182952 0.004630
siesta: 18 0.274426 0.274426 -0.274428 0.004630
siesta: 19 -0.091475 -0.274427 0.274428 0.004630
siesta: 20 0.000000 -0.182951 0.182952 0.004630
siesta: 21 0.091475 -0.091476 0.091475 0.004630
siesta: 22 0.182951 -0.000001 -0.000001 0.004630
siesta: 23 0.274426 0.091475 -0.091477 0.004630
siesta: 24 0.365902 0.182950 -0.182953 0.004630
siesta: 25 0.000000 -0.365903 0.365903 0.004630
siesta: 26 0.091475 -0.274427 0.274427 0.004630
siesta: 27 0.182951 -0.182952 0.182951 0.004630
siesta: 28 0.274426 -0.091477 0.091475 0.004630
siesta: 29 0.365902 -0.000001 -0.000001 0.004630
siesta: 30 0.457377 0.091474 -0.091478 0.004630
siesta: 31 0.091475 -0.457379 0.457379 0.004630
siesta: 32 0.182951 -0.365903 0.365903 0.004630
siesta: 33 0.274426 -0.274428 0.274426 0.004630
siesta: 34 0.365902 -0.182953 0.182950 0.004630
siesta: 35 0.457377 -0.091477 0.091474 0.004630
siesta: 36 0.548852 -0.000002 -0.000002 0.004630
siesta: 37 -0.457378 0.091477 0.091477 0.009259
siesta: 38 -0.365902 0.182952 0.000001 0.009259
siesta: 39 -0.274427 0.274427 -0.091475 0.009259
siesta: 40 -0.182952 0.365903 -0.182952 0.009259
siesta: 41 -0.091476 0.457378 -0.274428 0.009259
siesta: 42 -0.000001 0.548853 -0.365904 0.009259
siesta: 43 -0.365902 0.000001 0.182952 0.009259
siesta: 44 -0.274427 0.091476 0.091476 0.009259
siesta: 45 -0.182952 0.182951 0.000000 0.009259
siesta: 46 -0.091476 0.274427 -0.091476 0.009259
siesta: 47 -0.000001 0.365902 -0.182952 0.009259
siesta: 48 0.091475 0.457377 -0.274428 0.009259
siesta: 49 -0.274427 -0.091475 0.274428 0.009259
siesta: 50 -0.182951 0.000000 0.182952 0.009259
siesta: 51 -0.091476 0.091475 0.091475 0.009259
siesta: 52 -0.000001 0.182951 -0.000001 0.009259
siesta: 53 0.091475 0.274426 -0.091477 0.009259
siesta: 54 0.182950 0.365901 -0.182953 0.009259
siesta: 55 -0.182951 -0.182951 0.365903 0.009259
siesta: 56 -0.091476 -0.091476 0.274427 0.009259
siesta: 57 -0.000001 -0.000001 0.182951 0.009259
siesta: 58 0.091475 0.091475 0.091475 0.009259
siesta: 59 0.182950 0.182950 -0.000001 0.009259
siesta: 60 0.274425 0.274425 -0.091478 0.009259
siesta: 61 -0.091476 -0.274427 0.457379 0.009259
siesta: 62 -0.000001 -0.182952 0.365903 0.009259
siesta: 63 0.091475 -0.091477 0.274426 0.009259
siesta: 64 0.182950 -0.000001 0.182950 0.009259
siesta: 65 0.274425 0.091474 0.091474 0.009259
siesta: 66 0.365901 0.182949 -0.000002 0.009259
siesta: 67 -0.000001 -0.365903 0.548854 0.009259
siesta: 68 0.091475 -0.274428 0.457378 0.009259
siesta: 69 0.182950 -0.182953 0.365902 0.009259
siesta: 70 0.274426 -0.091477 0.274426 0.009259
siesta: 71 0.365901 -0.000002 0.182950 0.009259
siesta: 72 0.457376 0.091473 0.091473 0.009259
siesta: 73 -0.548854 0.182952 0.182952 0.009259
siesta: 74 -0.457378 0.274427 0.091476 0.009259
siesta: 75 -0.365903 0.365903 0.000000 0.009259
siesta: 76 -0.274428 0.457378 -0.091476 0.009259
siesta: 77 -0.182952 0.548853 -0.182952 0.009259
siesta: 78 -0.091477 0.640329 -0.274428 0.009259
siesta: 79 -0.457378 0.091476 0.274428 0.009259
siesta: 80 -0.365903 0.182951 0.182952 0.009259
siesta: 81 -0.274428 0.274427 0.091475 0.009259
siesta: 82 -0.182952 0.365902 -0.000001 0.009259
siesta: 83 -0.091477 0.457377 -0.091477 0.009259
siesta: 84 -0.000001 0.548853 -0.182953 0.009259
siesta: 85 -0.365903 0.000000 0.365903 0.009259
siesta: 86 -0.274428 0.091475 0.274427 0.009259
siesta: 87 -0.182952 0.182951 0.182951 0.009259
siesta: 88 -0.091477 0.274426 0.091475 0.009259
siesta: 89 -0.000001 0.365901 -0.000001 0.009259
siesta: 90 0.091474 0.457377 -0.091478 0.009259
siesta: 91 -0.274428 -0.091476 0.457379 0.009259
siesta: 92 -0.182952 -0.000001 0.365903 0.009259
siesta: 93 -0.091477 0.091475 0.274426 0.009259
siesta: 94 -0.000001 0.182950 0.182950 0.009259
siesta: 95 0.091474 0.274425 0.091474 0.009259
siesta: 96 0.182949 0.365901 -0.000002 0.009259
siesta: 97 -0.182952 -0.182952 0.548854 0.009259
siesta: 98 -0.091477 -0.091477 0.457378 0.009259
siesta: 99 -0.000001 -0.000001 0.365902 0.009259
siesta: 100 0.091474 0.091474 0.274426 0.009259
siesta: 101 0.182949 0.182949 0.182950 0.009259
siesta: 102 0.274425 0.274425 0.091473 0.009259
siesta: 103 -0.091477 -0.274428 0.640330 0.009259
siesta: 104 -0.000001 -0.182953 0.548853 0.009259
siesta: 105 0.091474 -0.091477 0.457377 0.009259
siesta: 106 0.182949 -0.000002 0.365901 0.009259
siesta: 107 0.274425 0.091473 0.274425 0.009259
siesta: 108 0.365900 0.182949 0.182949 0.009259
siesta: 109 -0.640330 0.274427 0.274428 0.004630
siesta: 110 -0.548855 0.365903 0.182952 0.004630
siesta: 111 -0.457379 0.457378 0.091475 0.004630
siesta: 112 -0.365904 0.548853 -0.000001 0.004630
siesta: 113 -0.274428 0.640329 -0.091477 0.004630
siesta: 114 -0.182953 0.731804 -0.182953 0.004630
siesta: 115 -0.548854 0.182951 0.365903 0.004630
siesta: 116 -0.457379 0.274427 0.274427 0.004630
siesta: 117 -0.365904 0.365902 0.182951 0.004630
siesta: 118 -0.274428 0.457377 0.091475 0.004630
siesta: 119 -0.182953 0.548853 -0.000001 0.004630
siesta: 120 -0.091478 0.640328 -0.091478 0.004630
siesta: 121 -0.457379 0.091475 0.457379 0.004630
siesta: 122 -0.365904 0.182951 0.365903 0.004630
siesta: 123 -0.274428 0.274426 0.274426 0.004630
siesta: 124 -0.182953 0.365901 0.182950 0.004630
siesta: 125 -0.091478 0.457377 0.091474 0.004630
siesta: 126 -0.000002 0.548852 -0.000002 0.004630
siesta: 127 -0.365904 -0.000001 0.548854 0.004630
siesta: 128 -0.274428 0.091475 0.457378 0.004630
siesta: 129 -0.182953 0.182950 0.365902 0.004630
siesta: 130 -0.091478 0.274425 0.274426 0.004630
siesta: 131 -0.000002 0.365901 0.182950 0.004630
siesta: 132 0.091473 0.457376 0.091473 0.004630
siesta: 133 -0.274428 -0.091477 0.640330 0.004630
siesta: 134 -0.182953 -0.000001 0.548853 0.004630
siesta: 135 -0.091477 0.091474 0.457377 0.004630
siesta: 136 -0.000002 0.182949 0.365901 0.004630
siesta: 137 0.091473 0.274425 0.274425 0.004630
siesta: 138 0.182949 0.365900 0.182949 0.004630
siesta: 139 -0.182953 -0.182953 0.731805 0.004630
siesta: 140 -0.091477 -0.091477 0.640329 0.004630
siesta: 141 -0.000002 -0.000002 0.548853 0.004630
siesta: 142 0.091473 0.091473 0.457377 0.004630
siesta: 143 0.182949 0.182949 0.365900 0.004630
siesta: 144 0.274424 0.274424 0.274424 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.851 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.028984 3.028986 0.000023
3.028984 0.000023 3.028981
0.000023 3.028986 3.028981
outcell: Cell vector modules (Ang) : 4.283632 4.283628 4.283630
outcell: Cell angles (23,13,12) (deg): 59.9995 59.9995 59.9995
outcell: Cell volume (Ang**3) : 55.5797
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.800 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6412 -708.6425 -708.6654 0.0003 -4.3327
siesta: 2 -708.6412 -708.6412 -708.6641 0.0003 -4.3355
siesta: 3 -708.6412 -708.6414 -708.6643 0.0001 -4.3340
siesta: E_KS(eV) = -708.6412
siesta: Atomic forces (eV/Ang):
1 0.016433 0.016436 0.016446
2 -0.005019 -0.005024 -0.005028
----------------------------------------
Tot 0.011413 0.011412 0.011418
----------------------------------------
Max 0.016446
Res 0.012154 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.016446 constrained
Stress-tensor-Voigt (kbar): -1.35 -1.35 -1.35 0.04
0.04 0.04
Target enthalpy (eV/cell) -708.6641
siesta: Stress tensor (static) (eV/Ang**3):
-0.000845 0.000028 0.000027
0.000028 -0.000844 0.000027
0.000027 0.000027 -0.000845
siesta: Pressure (static): 1.35354647 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000845 0.000028 0.000027
0.000028 -0.000844 0.000027
0.000027 0.000027 -0.000845
siesta: Pressure (total): 1.35354647 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.162 0.028 0.751 0.902 0.806 0.668 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.272 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 11
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365838 0.000002 0.000002 0.004630
siesta: 2 -0.274379 0.091461 -0.091459 0.004630
siesta: 3 -0.182919 0.182921 -0.182919 0.004630
siesta: 4 -0.091460 0.274380 -0.274380 0.004630
siesta: 5 0.000000 0.365840 -0.365840 0.004630
siesta: 6 0.091459 0.457299 -0.457301 0.004630
siesta: 7 -0.274379 -0.091459 0.091461 0.004630
siesta: 8 -0.182919 0.000001 0.000001 0.004630
siesta: 9 -0.091460 0.091460 -0.091460 0.004630
siesta: 10 0.000000 0.182920 -0.182920 0.004630
siesta: 11 0.091460 0.274379 -0.274381 0.004630
siesta: 12 0.182919 0.365839 -0.365841 0.004630
siesta: 13 -0.182919 -0.182919 0.182921 0.004630
siesta: 14 -0.091460 -0.091459 0.091461 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091460 0.091459 -0.091461 0.004630
siesta: 17 0.182919 0.182919 -0.182921 0.004630
siesta: 18 0.274379 0.274378 -0.274382 0.004630
siesta: 19 -0.091460 -0.274379 0.274381 0.004630
siesta: 20 0.000000 -0.182920 0.182920 0.004630
siesta: 21 0.091460 -0.091460 0.091460 0.004630
siesta: 22 0.182919 -0.000001 -0.000001 0.004630
siesta: 23 0.274379 0.091459 -0.091461 0.004630
siesta: 24 0.365838 0.182918 -0.182922 0.004630
siesta: 25 0.000000 -0.365840 0.365840 0.004630
siesta: 26 0.091460 -0.274380 0.274380 0.004630
siesta: 27 0.182919 -0.182921 0.182919 0.004630
siesta: 28 0.274379 -0.091461 0.091459 0.004630
siesta: 29 0.365838 -0.000002 -0.000002 0.004630
siesta: 30 0.457298 0.091458 -0.091462 0.004630
siesta: 31 0.091460 -0.457300 0.457300 0.004630
siesta: 32 0.182919 -0.365841 0.365839 0.004630
siesta: 33 0.274379 -0.274381 0.274379 0.004630
siesta: 34 0.365838 -0.182922 0.182918 0.004630
siesta: 35 0.457298 -0.091462 0.091458 0.004630
siesta: 36 0.548757 -0.000003 -0.000003 0.004630
siesta: 37 -0.457299 0.091461 0.091461 0.009259
siesta: 38 -0.365839 0.182921 0.000001 0.009259
siesta: 39 -0.274380 0.274380 -0.091460 0.009259
siesta: 40 -0.182920 0.365840 -0.182920 0.009259
siesta: 41 -0.091461 0.457299 -0.274381 0.009259
siesta: 42 -0.000001 0.548759 -0.365841 0.009259
siesta: 43 -0.365839 0.000001 0.182921 0.009259
siesta: 44 -0.274380 0.091460 0.091461 0.009259
siesta: 45 -0.182920 0.182920 0.000000 0.009259
siesta: 46 -0.091460 0.274379 -0.091461 0.009259
siesta: 47 -0.000001 0.365839 -0.182921 0.009259
siesta: 48 0.091459 0.457298 -0.274382 0.009259
siesta: 49 -0.274380 -0.091459 0.274381 0.009259
siesta: 50 -0.182920 0.000000 0.182920 0.009259
siesta: 51 -0.091460 0.091459 0.091460 0.009259
siesta: 52 -0.000001 0.182919 -0.000001 0.009259
siesta: 53 0.091459 0.274378 -0.091461 0.009259
siesta: 54 0.182918 0.365838 -0.182922 0.009259
siesta: 55 -0.182920 -0.182920 0.365840 0.009259
siesta: 56 -0.091460 -0.091460 0.274380 0.009259
siesta: 57 -0.000001 -0.000001 0.182919 0.009259
siesta: 58 0.091459 0.091459 0.091459 0.009259
siesta: 59 0.182918 0.182918 -0.000002 0.009259
siesta: 60 0.274378 0.274377 -0.091462 0.009259
siesta: 61 -0.091460 -0.274380 0.457300 0.009259
siesta: 62 -0.000001 -0.182921 0.365839 0.009259
siesta: 63 0.091459 -0.091461 0.274379 0.009259
siesta: 64 0.182918 -0.000002 0.182918 0.009259
siesta: 65 0.274378 0.091458 0.091458 0.009259
siesta: 66 0.365837 0.182917 -0.000003 0.009259
siesta: 67 -0.000001 -0.365841 0.548759 0.009259
siesta: 68 0.091459 -0.274381 0.457299 0.009259
siesta: 69 0.182918 -0.182922 0.365838 0.009259
siesta: 70 0.274378 -0.091462 0.274378 0.009259
siesta: 71 0.365837 -0.000003 0.182917 0.009259
siesta: 72 0.457297 0.091457 0.091457 0.009259
siesta: 73 -0.548759 0.182921 0.182921 0.009259
siesta: 74 -0.457300 0.274380 0.091461 0.009259
siesta: 75 -0.365840 0.365840 0.000000 0.009259
siesta: 76 -0.274381 0.457299 -0.091461 0.009259
siesta: 77 -0.182921 0.548759 -0.182921 0.009259
siesta: 78 -0.091461 0.640218 -0.274382 0.009259
siesta: 79 -0.457300 0.091460 0.274381 0.009259
siesta: 80 -0.365840 0.182920 0.182920 0.009259
siesta: 81 -0.274380 0.274379 0.091460 0.009259
siesta: 82 -0.182921 0.365839 -0.000001 0.009259
siesta: 83 -0.091461 0.457298 -0.091461 0.009259
siesta: 84 -0.000002 0.548758 -0.182922 0.009259
siesta: 85 -0.365840 0.000000 0.365840 0.009259
siesta: 86 -0.274380 0.091459 0.274380 0.009259
siesta: 87 -0.182921 0.182919 0.182919 0.009259
siesta: 88 -0.091461 0.274378 0.091459 0.009259
siesta: 89 -0.000002 0.365838 -0.000002 0.009259
siesta: 90 0.091458 0.457297 -0.091462 0.009259
siesta: 91 -0.274380 -0.091460 0.457300 0.009259
siesta: 92 -0.182921 -0.000001 0.365839 0.009259
siesta: 93 -0.091461 0.091459 0.274379 0.009259
siesta: 94 -0.000002 0.182918 0.182918 0.009259
siesta: 95 0.091458 0.274377 0.091458 0.009259
siesta: 96 0.182917 0.365837 -0.000003 0.009259
siesta: 97 -0.182921 -0.182921 0.548759 0.009259
siesta: 98 -0.091461 -0.091461 0.457299 0.009259
siesta: 99 -0.000002 -0.000002 0.365838 0.009259
siesta: 100 0.091458 0.091458 0.274378 0.009259
siesta: 101 0.182917 0.182917 0.182917 0.009259
siesta: 102 0.274377 0.274376 0.091457 0.009259
siesta: 103 -0.091461 -0.274381 0.640219 0.009259
siesta: 104 -0.000002 -0.182922 0.548759 0.009259
siesta: 105 0.091458 -0.091462 0.457298 0.009259
siesta: 106 0.182917 -0.000003 0.365837 0.009259
siesta: 107 0.274377 0.091457 0.274377 0.009259
siesta: 108 0.365836 0.182916 0.182916 0.009259
siesta: 109 -0.640220 0.274380 0.274381 0.004630
siesta: 110 -0.548760 0.365840 0.182920 0.004630
siesta: 111 -0.457301 0.457299 0.091460 0.004630
siesta: 112 -0.365841 0.548759 -0.000001 0.004630
siesta: 113 -0.274381 0.640218 -0.091461 0.004630
siesta: 114 -0.182922 0.731678 -0.182922 0.004630
siesta: 115 -0.548760 0.182920 0.365840 0.004630
siesta: 116 -0.457300 0.274379 0.274380 0.004630
siesta: 117 -0.365841 0.365839 0.182919 0.004630
siesta: 118 -0.274381 0.457298 0.091459 0.004630
siesta: 119 -0.182922 0.548758 -0.000002 0.004630
siesta: 120 -0.091462 0.640217 -0.091462 0.004630
siesta: 121 -0.457300 0.091460 0.457300 0.004630
siesta: 122 -0.365841 0.182919 0.365839 0.004630
siesta: 123 -0.274381 0.274378 0.274379 0.004630
siesta: 124 -0.182922 0.365838 0.182918 0.004630
siesta: 125 -0.091462 0.457297 0.091458 0.004630
siesta: 126 -0.000003 0.548757 -0.000003 0.004630
siesta: 127 -0.365841 -0.000001 0.548759 0.004630
siesta: 128 -0.274381 0.091459 0.457299 0.004630
siesta: 129 -0.182922 0.182918 0.365838 0.004630
siesta: 130 -0.091462 0.274377 0.274378 0.004630
siesta: 131 -0.000003 0.365837 0.182917 0.004630
siesta: 132 0.091457 0.457296 0.091457 0.004630
siesta: 133 -0.274381 -0.091461 0.640219 0.004630
siesta: 134 -0.182922 -0.000002 0.548759 0.004630
siesta: 135 -0.091462 0.091458 0.457298 0.004630
siesta: 136 -0.000003 0.182917 0.365837 0.004630
siesta: 137 0.091457 0.274377 0.274377 0.004630
siesta: 138 0.182916 0.365836 0.182916 0.004630
siesta: 139 -0.182922 -0.182922 0.731679 0.004630
siesta: 140 -0.091462 -0.091462 0.640218 0.004630
siesta: 141 -0.000003 -0.000003 0.548758 0.004630
siesta: 142 0.091457 0.091457 0.457297 0.004630
siesta: 143 0.182916 0.182916 0.365837 0.004630
siesta: 144 0.274376 0.274376 0.274376 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.853 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.029513 3.029516 0.000031
3.029513 0.000031 3.029511
0.000031 3.029515 3.029511
outcell: Cell vector modules (Ang) : 4.284380 4.284377 4.284378
outcell: Cell angles (23,13,12) (deg): 59.9994 59.9993 59.9993
outcell: Cell volume (Ang**3) : 55.6086
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.697 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6412 -708.6399 -708.6628 0.0003 -4.3347
siesta: 2 -708.6412 -708.6412 -708.6641 0.0003 -4.3321
siesta: 3 -708.6412 -708.6410 -708.6639 0.0001 -4.3336
siesta: 4 -708.6412 -708.6412 -708.6641 0.0002 -4.3338
siesta: 5 -708.6412 -708.6412 -708.6641 0.0001 -4.3338
siesta: E_KS(eV) = -708.6412
siesta: Atomic forces (eV/Ang):
1 0.000304 0.000306 0.000308
2 -0.000588 -0.000591 -0.000593
----------------------------------------
Tot -0.000285 -0.000285 -0.000285
----------------------------------------
Max 0.000593
Res 0.000470 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000593 constrained
Stress-tensor-Voigt (kbar): 0.23 0.23 0.23 0.00
0.00 0.00
Target enthalpy (eV/cell) -708.6641
siesta: Stress tensor (static) (eV/Ang**3):
0.000144 0.000001 0.000001
0.000001 0.000144 0.000001
0.000001 0.000001 0.000145
siesta: Pressure (static): -0.23090027 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000144 0.000001 0.000001
0.000001 0.000144 0.000001
0.000001 0.000001 0.000145
siesta: Pressure (total): -0.23090027 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.163 0.028 0.751 0.902 0.806 0.667 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.272 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.095 -0.095 -0.095 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0017
* Maximum dynamic memory allocated = 63 MB
siesta: ==============================
Begin CG move = 12
==============================
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.365889 0.000002 0.000001 0.004630
siesta: 2 -0.274416 0.091474 -0.091472 0.004630
siesta: 3 -0.182944 0.182946 -0.182945 0.004630
siesta: 4 -0.091472 0.274418 -0.274417 0.004630
siesta: 5 0.000000 0.365890 -0.365890 0.004630
siesta: 6 0.091472 0.457362 -0.457363 0.004630
siesta: 7 -0.274416 -0.091471 0.091474 0.004630
siesta: 8 -0.182944 0.000001 0.000001 0.004630
siesta: 9 -0.091472 0.091473 -0.091472 0.004630
siesta: 10 0.000000 0.182945 -0.182945 0.004630
siesta: 11 0.091472 0.274417 -0.274418 0.004630
siesta: 12 0.182944 0.365889 -0.365891 0.004630
siesta: 13 -0.182944 -0.182944 0.182946 0.004630
siesta: 14 -0.091472 -0.091472 0.091473 0.004630
siesta: 15 0.000000 0.000000 0.000000 0.004630
siesta: 16 0.091472 0.091472 -0.091473 0.004630
siesta: 17 0.182944 0.182944 -0.182946 0.004630
siesta: 18 0.274416 0.274416 -0.274419 0.004630
siesta: 19 -0.091472 -0.274417 0.274418 0.004630
siesta: 20 0.000000 -0.182945 0.182945 0.004630
siesta: 21 0.091472 -0.091473 0.091472 0.004630
siesta: 22 0.182944 -0.000001 -0.000001 0.004630
siesta: 23 0.274416 0.091471 -0.091474 0.004630
siesta: 24 0.365888 0.182943 -0.182947 0.004630
siesta: 25 0.000000 -0.365890 0.365890 0.004630
siesta: 26 0.091472 -0.274418 0.274417 0.004630
siesta: 27 0.182944 -0.182946 0.182945 0.004630
siesta: 28 0.274416 -0.091474 0.091472 0.004630
siesta: 29 0.365889 -0.000002 -0.000001 0.004630
siesta: 30 0.457361 0.091470 -0.091474 0.004630
siesta: 31 0.091472 -0.457363 0.457363 0.004630
siesta: 32 0.182944 -0.365890 0.365890 0.004630
siesta: 33 0.274416 -0.274418 0.274417 0.004630
siesta: 34 0.365889 -0.182946 0.182944 0.004630
siesta: 35 0.457361 -0.091474 0.091471 0.004630
siesta: 36 0.548833 -0.000002 -0.000002 0.004630
siesta: 37 -0.457361 0.091474 0.091474 0.009259
siesta: 38 -0.365889 0.182946 0.000001 0.009259
siesta: 39 -0.274417 0.274418 -0.091472 0.009259
siesta: 40 -0.182945 0.365890 -0.182945 0.009259
siesta: 41 -0.091473 0.457362 -0.274418 0.009259
siesta: 42 -0.000001 0.548834 -0.365891 0.009259
siesta: 43 -0.365889 0.000001 0.182946 0.009259
siesta: 44 -0.274417 0.091473 0.091473 0.009259
siesta: 45 -0.182945 0.182945 0.000000 0.009259
siesta: 46 -0.091473 0.274417 -0.091473 0.009259
siesta: 47 -0.000001 0.365889 -0.182946 0.009259
siesta: 48 0.091471 0.457361 -0.274419 0.009259
siesta: 49 -0.274417 -0.091472 0.274418 0.009259
siesta: 50 -0.182945 0.000000 0.182945 0.009259
siesta: 51 -0.091473 0.091472 0.091472 0.009259
siesta: 52 -0.000001 0.182944 -0.000001 0.009259
siesta: 53 0.091471 0.274416 -0.091474 0.009259
siesta: 54 0.182943 0.365888 -0.182947 0.009259
siesta: 55 -0.182945 -0.182945 0.365890 0.009259
siesta: 56 -0.091473 -0.091473 0.274417 0.009259
siesta: 57 -0.000001 -0.000001 0.182945 0.009259
siesta: 58 0.091471 0.091471 0.091472 0.009259
siesta: 59 0.182943 0.182943 -0.000001 0.009259
siesta: 60 0.274416 0.274415 -0.091474 0.009259
siesta: 61 -0.091473 -0.274418 0.457363 0.009259
siesta: 62 -0.000001 -0.182946 0.365890 0.009259
siesta: 63 0.091471 -0.091474 0.274417 0.009259
siesta: 64 0.182944 -0.000002 0.182944 0.009259
siesta: 65 0.274416 0.091470 0.091471 0.009259
siesta: 66 0.365888 0.182943 -0.000002 0.009259
siesta: 67 -0.000001 -0.365890 0.548835 0.009259
siesta: 68 0.091472 -0.274418 0.457362 0.009259
siesta: 69 0.182944 -0.182946 0.365889 0.009259
siesta: 70 0.274416 -0.091474 0.274416 0.009259
siesta: 71 0.365888 -0.000002 0.182943 0.009259
siesta: 72 0.457360 0.091470 0.091470 0.009259
siesta: 73 -0.548834 0.182946 0.182946 0.009259
siesta: 74 -0.457362 0.274418 0.091473 0.009259
siesta: 75 -0.365890 0.365890 0.000000 0.009259
siesta: 76 -0.274418 0.457362 -0.091473 0.009259
siesta: 77 -0.182946 0.548834 -0.182946 0.009259
siesta: 78 -0.091474 0.640306 -0.274419 0.009259
siesta: 79 -0.457362 0.091473 0.274418 0.009259
siesta: 80 -0.365890 0.182945 0.182945 0.009259
siesta: 81 -0.274418 0.274417 0.091472 0.009259
siesta: 82 -0.182946 0.365889 -0.000001 0.009259
siesta: 83 -0.091474 0.457361 -0.091474 0.009259
siesta: 84 -0.000002 0.548833 -0.182947 0.009259
siesta: 85 -0.365890 0.000000 0.365890 0.009259
siesta: 86 -0.274418 0.091472 0.274418 0.009259
siesta: 87 -0.182946 0.182944 0.182945 0.009259
siesta: 88 -0.091474 0.274416 0.091472 0.009259
siesta: 89 -0.000002 0.365888 -0.000001 0.009259
siesta: 90 0.091470 0.457360 -0.091474 0.009259
siesta: 91 -0.274418 -0.091473 0.457363 0.009259
siesta: 92 -0.182946 -0.000001 0.365890 0.009259
siesta: 93 -0.091474 0.091471 0.274417 0.009259
siesta: 94 -0.000002 0.182943 0.182944 0.009259
siesta: 95 0.091471 0.274415 0.091471 0.009259
siesta: 96 0.182943 0.365887 -0.000002 0.009259
siesta: 97 -0.182946 -0.182945 0.548835 0.009259
siesta: 98 -0.091474 -0.091473 0.457362 0.009259
siesta: 99 -0.000001 -0.000001 0.365889 0.009259
siesta: 100 0.091471 0.091471 0.274416 0.009259
siesta: 101 0.182943 0.182943 0.182943 0.009259
siesta: 102 0.274415 0.274415 0.091470 0.009259
siesta: 103 -0.091473 -0.274418 0.640307 0.009259
siesta: 104 -0.000001 -0.182946 0.548834 0.009259
siesta: 105 0.091471 -0.091474 0.457361 0.009259
siesta: 106 0.182943 -0.000002 0.365888 0.009259
siesta: 107 0.274415 0.091470 0.274415 0.009259
siesta: 108 0.365887 0.182942 0.182942 0.009259
siesta: 109 -0.640307 0.274418 0.274418 0.004630
siesta: 110 -0.548835 0.365890 0.182945 0.004630
siesta: 111 -0.457363 0.457362 0.091472 0.004630
siesta: 112 -0.365891 0.548834 -0.000001 0.004630
siesta: 113 -0.274419 0.640306 -0.091474 0.004630
siesta: 114 -0.182947 0.731778 -0.182947 0.004630
siesta: 115 -0.548835 0.182945 0.365890 0.004630
siesta: 116 -0.457363 0.274417 0.274418 0.004630
siesta: 117 -0.365891 0.365889 0.182945 0.004630
siesta: 118 -0.274419 0.457361 0.091472 0.004630
siesta: 119 -0.182947 0.548833 -0.000001 0.004630
siesta: 120 -0.091475 0.640305 -0.091474 0.004630
siesta: 121 -0.457363 0.091472 0.457363 0.004630
siesta: 122 -0.365891 0.182944 0.365890 0.004630
siesta: 123 -0.274419 0.274416 0.274417 0.004630
siesta: 124 -0.182947 0.365888 0.182944 0.004630
siesta: 125 -0.091474 0.457360 0.091471 0.004630
siesta: 126 -0.000002 0.548832 -0.000002 0.004630
siesta: 127 -0.365891 -0.000001 0.548835 0.004630
siesta: 128 -0.274419 0.091471 0.457362 0.004630
siesta: 129 -0.182947 0.182943 0.365889 0.004630
siesta: 130 -0.091474 0.274416 0.274416 0.004630
siesta: 131 -0.000002 0.365888 0.182943 0.004630
siesta: 132 0.091470 0.457360 0.091470 0.004630
siesta: 133 -0.274419 -0.091473 0.640307 0.004630
siesta: 134 -0.182946 -0.000001 0.548834 0.004630
siesta: 135 -0.091474 0.091471 0.457361 0.004630
siesta: 136 -0.000002 0.182943 0.365888 0.004630
siesta: 137 0.091470 0.274415 0.274415 0.004630
siesta: 138 0.182942 0.365887 0.182942 0.004630
siesta: 139 -0.182946 -0.182946 0.731780 0.004630
siesta: 140 -0.091474 -0.091474 0.640307 0.004630
siesta: 141 -0.000002 -0.000002 0.548834 0.004630
siesta: 142 0.091470 0.091470 0.457361 0.004630
siesta: 143 0.182942 0.182942 0.365888 0.004630
siesta: 144 0.274414 0.274414 0.274415 0.004630
siesta: k-grid: Number of k-points = 144
siesta: k-grid: Cutoff = 12.851 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 6 0 0 0.000
siesta: k-grid: 0 6 0 0.000
siesta: k-grid: 0 0 6 0.000
superc: Internal auxiliary supercell: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 8424 5400
outcell: Unit cell vectors (Ang):
3.029094 3.029096 0.000024
3.029092 0.000025 3.029088
0.000025 3.029095 3.029088
outcell: Cell vector modules (Ang) : 4.283787 4.283781 4.283782
outcell: Cell angles (23,13,12) (deg): 59.9995 59.9994 59.9995
outcell: Cell volume (Ang**3) : 55.5856
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 292.779 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -708.6412 -708.6422 -708.6651 0.0002 -4.3330
siesta: 2 -708.6412 -708.6412 -708.6641 0.0002 -4.3351
siesta: 3 -708.6412 -708.6415 -708.6644 0.0000 -4.3339
siesta: E_KS(eV) = -708.6412
siesta: Atomic forces (eV/Ang):
1 -0.000836 -0.000836 -0.000834
2 0.000910 0.000910 0.000910
----------------------------------------
Tot 0.000074 0.000074 0.000076
----------------------------------------
Max 0.000910
Res 0.000873 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000910 constrained
Stress-tensor-Voigt (kbar): 0.08 0.08 0.08 0.02
0.02 0.02
Target enthalpy (eV/cell) -708.6641
siesta: Stress tensor (static) (eV/Ang**3):
0.000049 0.000014 0.000014
0.000014 0.000049 0.000014
0.000014 0.000014 0.000049
siesta: Pressure (static): -0.07815076 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000049 0.000014 0.000014
0.000014 0.000049 0.000014
0.000014 0.000014 0.000049
siesta: Pressure (total): -0.07815076 kBar
mulliken: Atomic and Orbital Populations:
mulliken: Spin UP
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 6.446 0.162 0.028 0.751 0.902 0.806 0.667 0.806 0.889
0.751 0.065 0.089 0.075 0.050 0.075 0.090 0.065
0.154 0.154 0.154 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.554 1.034 -0.079 0.928 0.928 0.928 -0.061 -0.061 -0.061
mulliken: Qtot = 10.000
mulliken: Spin DOWN
Species: Sm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 6Ppy 6Ppz 6Ppx 4 4
4 4 4 4 4 4 4
1 0.272 0.082 0.053 0.004 0.000 0.003 0.005 0.003 0.001
0.004 -0.001 0.000 -0.001 -0.002 -0.001 0.000 -0.001
0.136 0.136 0.136 -0.096 -0.096 -0.096 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Species: S
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
2 3.728 1.041 -0.079 0.989 0.989 0.989 -0.067 -0.067 -0.067
mulliken: Qtot = 4.000
* Maximum dynamic memory allocated = 63 MB
outcoor: Relaxed atomic coordinates (fractional):
-0.00001875 -0.00001848 -0.00001849 1 Sm 1
0.49995863 0.49995898 0.49995899 2 S 2
outcell: Unit cell vectors (Ang):
3.029094 3.029096 0.000024
3.029092 0.000025 3.029088
0.000025 3.029095 3.029088
outcell: Cell vector modules (Ang) : 4.283787 4.283781 4.283782
outcell: Cell angles (23,13,12) (deg): 59.9995 59.9994 59.9995
outcell: Cell volume (Ang**3) : 55.5856
coxmol: Writing XMOL coordinates into file sms.xyz
siesta: Band k vectors (Bohr**-1):
ik k
1 0.279358 0.279358 0.279358
2 0.290532 0.290532 0.290532
3 0.301706 0.301706 0.301706
4 0.312881 0.312881 0.312881
5 0.324055 0.324055 0.324055
6 0.335229 0.335229 0.335229
7 0.346404 0.346404 0.346404
8 0.357578 0.357578 0.357578
9 0.368752 0.368752 0.368752
10 0.379927 0.379927 0.379927
11 0.391101 0.391101 0.391101
12 0.402275 0.402275 0.402275
13 0.413450 0.413450 0.413450
14 0.424624 0.424624 0.424624
15 0.435798 0.435798 0.435798
16 0.446973 0.446973 0.446973
17 0.458147 0.458147 0.458147
18 0.469321 0.469321 0.469321
19 0.480496 0.480496 0.480496
20 0.491670 0.491670 0.491670
21 0.502844 0.502844 0.502844
22 0.514018 0.514018 0.514018
23 0.525193 0.525193 0.525193
24 0.536367 0.536367 0.536367
25 0.547541 0.547541 0.547541
26 0.558716 0.558716 0.558716
27 0.558716 0.536367 0.536367
28 0.558716 0.514018 0.514018
29 0.558716 0.491670 0.491670
30 0.558716 0.469321 0.469321
31 0.558716 0.446973 0.446973
32 0.558716 0.424624 0.424624
33 0.558716 0.402275 0.402275
34 0.558716 0.379927 0.379927
35 0.558716 0.357578 0.357578
36 0.558716 0.335229 0.335229
37 0.558716 0.312881 0.312881
38 0.558716 0.290532 0.290532
39 0.558716 0.268184 0.268184
40 0.558716 0.245835 0.245835
41 0.558716 0.223486 0.223486
42 0.558716 0.201138 0.201138
43 0.558716 0.178789 0.178789
44 0.558716 0.156440 0.156440
45 0.558716 0.134092 0.134092
46 0.558716 0.111743 0.111743
47 0.558716 0.089395 0.089395
48 0.558716 0.067046 0.067046
49 0.558716 0.044697 0.044697
50 0.558716 0.022349 0.022349
51 0.558716 0.000000 0.000000
52 0.558716 0.011174 0.000000
53 0.558716 0.022349 0.000000
54 0.558716 0.033523 0.000000
55 0.558716 0.044697 0.000000
56 0.558716 0.055872 0.000000
57 0.558716 0.067046 0.000000
58 0.558716 0.078220 0.000000
59 0.558716 0.089395 0.000000
60 0.558716 0.100569 0.000000
61 0.558716 0.111743 0.000000
62 0.558716 0.122917 0.000000
63 0.558716 0.134092 0.000000
64 0.558716 0.145266 0.000000
65 0.558716 0.156440 0.000000
66 0.558716 0.167615 0.000000
67 0.558716 0.178789 0.000000
68 0.558716 0.189963 0.000000
69 0.558716 0.201138 0.000000
70 0.558716 0.212312 0.000000
71 0.558716 0.223486 0.000000
72 0.558716 0.234661 0.000000
73 0.558716 0.245835 0.000000
74 0.558716 0.257009 0.000000
75 0.558716 0.268184 0.000000
76 0.558716 0.279358 0.000000
77 0.547541 0.279358 0.011174
78 0.536367 0.279358 0.022349
79 0.525193 0.279358 0.033523
80 0.514018 0.279358 0.044697
81 0.502844 0.279358 0.055872
82 0.491670 0.279358 0.067046
83 0.480496 0.279358 0.078220
84 0.469321 0.279358 0.089395
85 0.458147 0.279358 0.100569
86 0.446973 0.279358 0.111743
87 0.435798 0.279358 0.122917
88 0.424624 0.279358 0.134092
89 0.413450 0.279358 0.145266
90 0.402275 0.279358 0.156440
91 0.391101 0.279358 0.167615
92 0.379927 0.279358 0.178789
93 0.368752 0.279358 0.189963
94 0.357578 0.279358 0.201138
95 0.346404 0.279358 0.212312
96 0.335229 0.279358 0.223486
97 0.324055 0.279358 0.234661
98 0.312881 0.279358 0.245835
99 0.301706 0.279358 0.257009
100 0.290532 0.279358 0.268184
101 0.279358 0.279358 0.279358
102 0.279358 0.279358 0.268184
103 0.279358 0.279358 0.257009
104 0.279358 0.279358 0.245835
105 0.279358 0.279358 0.234661
106 0.279358 0.279358 0.223486
107 0.279358 0.279358 0.212312
108 0.279358 0.279358 0.201138
109 0.279358 0.279358 0.189963
110 0.279358 0.279358 0.178789
111 0.279358 0.279358 0.167615
112 0.279358 0.279358 0.156440
113 0.279358 0.279358 0.145266
114 0.279358 0.279358 0.134092
115 0.279358 0.279358 0.122917
116 0.279358 0.279358 0.111743
117 0.279358 0.279358 0.100569
118 0.279358 0.279358 0.089395
119 0.279358 0.279358 0.078220
120 0.279358 0.279358 0.067046
121 0.279358 0.279358 0.055872
122 0.279358 0.279358 0.044697
123 0.279358 0.279358 0.033523
124 0.279358 0.279358 0.022349
125 0.279358 0.279358 0.011174
126 0.279358 0.279358 0.000000
127 0.268184 0.268184 0.000000
128 0.257009 0.257009 0.000000
129 0.245835 0.245835 0.000000
130 0.234661 0.234661 0.000000
131 0.223486 0.223486 0.000000
132 0.212312 0.212312 0.000000
133 0.201138 0.201138 0.000000
134 0.189963 0.189963 0.000000
135 0.178789 0.178789 0.000000
136 0.167615 0.167615 0.000000
137 0.156440 0.156440 0.000000
138 0.145266 0.145266 0.000000
139 0.134092 0.134092 0.000000
140 0.122917 0.122917 0.000000
141 0.111743 0.111743 0.000000
142 0.100569 0.100569 0.000000
143 0.089395 0.089395 0.000000
144 0.078220 0.078220 0.000000
145 0.067046 0.067046 0.000000
146 0.055872 0.055872 0.000000
147 0.044697 0.044697 0.000000
148 0.033523 0.033523 0.000000
149 0.022349 0.022349 0.000000
150 0.011174 0.011174 0.000000
151 0.000000 0.000000 0.000000
siesta: Band energies (eV):
ik is eps
1 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.71 21.71 21.95
21.95 27.10 29.95 29.95 32.27 39.79 45.53 55.98 55.98 61.70
140.33 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62
2 1 -15.77 -8.48 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.65 3.39 6.07 6.07 16.70 20.56 21.69 21.69 22.00
22.00 27.05 29.97 29.97 32.27 39.17 45.88 55.14 55.15 61.36
140.36 140.50 140.50 141.75 142.40 142.40 144.07 144.07 149.67
3 1 -15.79 -8.46 -6.33 -6.33 -4.69 -4.69 -4.59 -4.57 -4.45 -4.44
-4.44 0.62 3.39 6.10 6.10 16.75 20.53 21.66 21.66 22.09
22.09 26.94 30.02 30.03 32.27 38.13 46.39 53.56 53.56 60.72
140.43 140.50 140.50 141.76 142.43 142.43 144.23 144.23 149.75
4 1 -15.81 -8.41 -6.33 -6.33 -4.69 -4.69 -4.59 -4.57 -4.44 -4.43
-4.43 0.58 3.40 6.13 6.14 16.82 20.49 21.63 21.63 22.19
22.19 26.76 30.11 30.11 32.26 36.91 46.89 51.47 51.47 59.87
140.50 140.50 140.52 141.78 142.46 142.46 144.44 144.44 149.85
5 1 -15.83 -8.36 -6.32 -6.32 -4.69 -4.69 -4.59 -4.57 -4.44 -4.42
-4.42 0.51 3.42 6.19 6.19 16.91 20.43 21.62 21.62 22.31
22.31 26.53 30.23 30.23 32.25 35.66 47.29 49.13 49.13 58.92
140.50 140.50 140.65 141.81 142.50 142.50 144.67 144.67 149.98
6 1 -15.86 -8.29 -6.31 -6.31 -4.68 -4.68 -4.59 -4.57 -4.43 -4.40
-4.40 0.43 3.45 6.25 6.25 17.01 20.37 21.61 21.61 22.43
22.43 26.25 30.41 30.41 32.23 34.48 46.75 46.75 47.54 57.95
140.50 140.50 140.81 141.85 142.53 142.53 144.89 144.89 150.12
7 1 -15.89 -8.21 -6.29 -6.29 -4.68 -4.68 -4.59 -4.57 -4.42 -4.38
-4.38 0.32 3.51 6.33 6.33 17.13 20.30 21.62 21.62 22.56
22.56 25.92 30.65 30.65 32.22 33.41 44.50 44.50 47.65 57.03
140.49 140.49 140.99 141.88 142.57 142.57 145.08 145.08 150.27
8 1 -15.93 -8.11 -6.28 -6.28 -4.67 -4.67 -4.59 -4.57 -4.40 -4.36
-4.36 0.18 3.59 6.43 6.43 17.24 20.24 21.65 21.65 22.68
22.68 25.55 30.98 30.98 32.20 32.48 42.47 42.47 47.61 56.18
140.49 140.49 141.20 141.93 142.60 142.60 145.25 145.25 150.42
9 1 -15.97 -8.01 -6.26 -6.26 -4.67 -4.67 -4.59 -4.57 -4.39 -4.33
-4.33 0.02 3.70 6.55 6.55 17.36 20.18 21.70 21.70 22.79
22.79 25.17 31.41 31.41 31.68 32.19 40.71 40.71 47.45 55.42
140.48 140.48 141.44 141.98 142.63 142.63 145.38 145.38 150.57
10 1 -16.02 -7.89 -6.25 -6.25 -4.66 -4.66 -4.59 -4.57 -4.37 -4.30
-4.30 -0.15 3.85 6.70 6.70 17.48 20.14 21.76 21.76 22.89
22.89 24.80 30.99 31.95 31.95 32.17 39.23 39.23 47.19 54.74
140.47 140.47 141.68 142.03 142.66 142.66 145.47 145.47 150.73
11 1 -16.06 -7.76 -6.23 -6.23 -4.65 -4.65 -4.59 -4.57 -4.35 -4.27
-4.27 -0.35 4.03 6.88 6.88 17.58 20.12 21.85 21.85 22.99
22.99 24.44 30.39 32.15 32.64 32.64 38.00 38.00 46.86 54.14
140.46 140.46 141.95 142.08 142.69 142.69 145.52 145.52 150.88
12 1 -16.11 -7.63 -6.21 -6.21 -4.65 -4.65 -4.59 -4.57 -4.33 -4.23
-4.23 -0.56 4.26 7.10 7.10 17.67 20.13 21.96 21.96 23.11
23.11 24.11 29.85 32.13 33.49 33.49 37.02 37.02 46.48 53.61
140.44 140.44 142.14 142.22 142.72 142.72 145.54 145.54 151.04
13 1 -16.15 -7.48 -6.20 -6.20 -4.64 -4.64 -4.59 -4.57 -4.31 -4.20
-4.20 -0.78 4.55 7.36 7.36 17.76 20.17 22.08 22.08 23.26
23.26 23.82 29.37 32.11 34.50 34.50 36.23 36.23 46.09 53.13
140.43 140.43 142.19 142.49 142.75 142.75 145.52 145.52 151.20
14 1 -16.20 -7.34 -6.18 -6.18 -4.63 -4.63 -4.59 -4.57 -4.29 -4.16
-4.16 -1.00 4.90 7.68 7.68 17.85 20.24 22.20 22.20 23.51
23.51 23.56 28.92 32.09 35.61 35.61 35.71 35.71 45.70 52.70
140.41 140.41 142.25 142.76 142.77 142.77 145.47 145.47 151.36
15 1 -16.24 -7.18 -6.17 -6.17 -4.63 -4.63 -4.59 -4.57 -4.26 -4.13
-4.13 -1.24 5.32 8.06 8.06 17.96 20.34 22.30 22.30 23.34
23.92 23.92 28.50 32.07 35.18 35.18 37.04 37.04 45.33 52.31
140.39 140.39 142.30 142.78 142.78 143.02 145.37 145.37 151.51
16 1 -16.28 -7.03 -6.15 -6.15 -4.62 -4.62 -4.59 -4.57 -4.23 -4.09
-4.09 -1.47 5.84 8.51 8.51 18.11 20.48 22.37 22.37 23.15
24.55 24.55 28.11 32.05 34.89 34.89 38.55 38.55 44.98 51.96
140.37 140.37 142.36 142.79 142.79 143.26 145.24 145.24 151.65
17 1 -16.32 -6.88 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.70 6.48 9.02 9.02 18.34 20.67 22.41 22.41 23.00
25.48 25.49 27.76 32.03 34.77 34.77 40.20 40.20 44.68 51.65
140.35 140.35 142.41 142.79 142.79 143.47 145.06 145.06 151.79
18 1 -16.35 -6.73 -6.13 -6.13 -4.61 -4.61 -4.59 -4.58 -4.17 -4.03
-4.03 -1.93 7.26 9.59 9.59 18.68 20.94 22.43 22.43 22.89
26.77 26.77 27.46 32.01 34.88 34.88 41.96 41.96 44.42 51.38
140.32 140.32 142.45 142.78 142.78 143.65 144.83 144.83 151.92
19 1 -16.38 -6.59 -6.12 -6.12 -4.61 -4.61 -4.59 -4.58 -4.13 -4.00
-4.00 -2.15 8.20 10.19 10.19 19.15 21.44 22.45 22.45 22.83
27.22 28.39 28.39 32.00 35.47 35.47 43.77 43.77 44.21 51.14
140.29 140.29 142.49 142.76 142.76 143.78 144.53 144.53 152.03
20 1 -16.41 -6.45 -6.11 -6.11 -4.60 -4.60 -4.59 -4.58 -4.09 -3.97
-3.97 -2.35 9.27 10.79 10.79 19.64 22.26 22.45 22.45 23.10
27.13 30.01 30.01 31.98 37.12 37.12 44.08 45.58 45.58 50.94
140.25 140.25 142.53 142.72 142.72 143.83 144.15 144.15 152.13
21 1 -16.43 -6.34 -6.11 -6.11 -4.60 -4.60 -4.60 -4.58 -4.04 -3.95
-3.95 -2.54 10.35 11.33 11.33 19.98 22.46 22.46 22.49 24.82
27.79 31.08 31.08 31.97 40.62 40.62 44.08 47.34 47.34 50.78
140.20 140.20 142.56 142.67 142.67 143.67 143.67 143.78 152.21
22 1 -16.45 -6.24 -6.10 -6.10 -4.60 -4.60 -4.60 -4.58 -4.00 -3.93
-3.93 -2.71 11.27 11.79 11.79 20.17 22.46 22.46 22.49 25.77
31.59 31.59 31.89 31.96 44.43 45.75 45.75 49.32 49.32 50.66
140.11 140.11 142.57 142.57 142.59 143.10 143.10 143.55 152.28
23 1 -16.46 -6.16 -6.10 -6.10 -4.60 -4.60 -4.60 -4.58 -3.95 -3.92
-3.92 -2.84 11.91 12.13 12.13 20.29 22.46 22.46 22.48 25.87
31.81 31.81 31.95 38.66 46.77 49.06 49.06 50.59 54.12 54.12
139.95 139.95 142.21 142.21 142.61 142.73 142.73 143.03 152.33
24 1 -16.47 -6.11 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.92 -3.91
-3.91 -2.93 12.29 12.34 12.34 20.35 22.46 22.46 22.47 25.86
31.92 31.92 31.95 41.56 50.10 50.10 50.45 56.06 60.27 60.27
139.68 139.68 141.68 141.68 142.15 142.62 142.64 142.64 152.35
25 1 -16.48 -6.09 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.91 -3.91
-3.91 -2.97 12.42 12.42 12.42 20.37 22.46 22.46 22.46 25.84
31.95 31.95 31.95 41.98 50.45 50.45 50.45 63.28 63.33 63.33
139.47 139.47 141.45 141.45 141.45 142.62 142.62 142.62 152.36
26 1 -16.47 -6.11 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.92 -3.91
-3.91 -2.95 12.34 12.37 12.37 20.35 22.46 22.46 22.47 25.85
31.93 31.93 31.95 41.75 50.23 50.23 50.45 58.44 61.36 61.36
139.61 139.61 141.59 141.59 141.93 142.62 142.64 142.64 152.35
27 1 -16.47 -6.11 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.92 -3.91
-3.91 -2.94 12.30 12.35 12.35 20.35 22.46 22.46 22.47 25.85
31.92 31.92 31.95 41.63 50.10 50.18 50.45 56.85 60.20 61.01
139.62 139.69 141.60 141.70 142.08 142.62 142.64 142.64 152.35
28 1 -16.46 -6.19 -6.10 -6.10 -4.60 -4.60 -4.60 -4.58 -3.98 -3.93
-3.92 -2.78 11.65 11.97 11.98 20.25 22.42 22.47 22.50 25.87
31.58 31.83 31.93 36.71 42.61 46.72 47.26 49.56 50.51 56.79
139.70 140.77 141.76 142.60 142.65 142.76 143.10 143.28 152.31
29 1 -16.43 -6.34 -6.11 -6.11 -4.60 -4.60 -4.60 -4.58 -4.05 -3.96
-3.94 -2.53 10.42 11.13 11.30 20.05 22.16 22.45 22.57 25.30
27.89 29.85 31.67 31.87 33.03 41.84 44.69 48.55 50.34 53.95
139.77 141.36 142.36 142.57 142.79 143.44 143.70 143.96 152.21
30 1 -16.39 -6.54 -6.12 -6.12 -4.61 -4.60 -4.60 -4.58 -4.12 -4.00
-3.97 -2.21 8.97 9.69 10.46 19.73 20.39 22.38 22.65 23.42
24.51 27.40 31.40 31.72 32.30 37.19 44.45 47.59 50.12 52.30
139.87 141.48 142.52 142.57 142.96 143.71 144.34 145.11 152.05
31 1 -16.34 -6.76 -6.14 -6.14 -4.62 -4.60 -4.60 -4.58 -4.18 -4.06
-4.01 -1.86 7.67 8.07 9.60 18.13 19.67 22.20 22.33 23.13
23.45 27.57 30.99 31.46 32.06 34.60 44.02 47.34 49.86 50.97
140.00 141.55 142.46 142.64 143.11 143.50 144.58 147.02 151.82
32 1 -16.28 -6.99 -6.17 -6.17 -4.63 -4.61 -4.60 -4.57 -4.23 -4.12
-4.05 -1.49 6.39 6.97 8.85 17.05 19.62 21.77 21.93 23.25
23.61 27.96 30.50 31.13 31.81 33.57 43.30 48.04 49.61 49.84
140.16 141.61 142.38 142.67 142.94 143.49 144.80 148.97 151.52
33 1 -16.22 -7.21 -6.21 -6.20 -4.64 -4.61 -4.60 -4.57 -4.27 -4.18
-4.11 -1.10 5.30 6.26 8.26 16.47 19.68 21.40 21.59 23.43
24.03 28.40 30.20 30.79 31.49 33.19 42.77 48.98 49.00 49.89
140.37 141.67 142.29 142.50 142.69 143.70 145.05 150.87 151.16
34 1 -16.15 -7.41 -6.26 -6.24 -4.65 -4.62 -4.60 -4.57 -4.31 -4.24
-4.16 -0.70 4.52 5.71 7.82 16.12 19.75 21.15 21.23 23.66
24.51 28.82 30.03 30.52 31.08 33.00 42.66 48.58 48.84 51.96
140.62 141.73 142.05 142.19 142.69 143.91 145.37 150.72 152.64
35 1 -16.08 -7.59 -6.32 -6.28 -4.66 -4.62 -4.60 -4.56 -4.34 -4.30
-4.22 -0.30 3.96 5.25 7.51 15.88 19.78 20.88 20.96 23.95
24.87 29.20 29.76 30.42 30.62 32.82 42.92 48.55 48.68 54.52
140.93 141.64 141.78 142.08 142.69 144.11 145.74 150.21 154.22
36 1 -16.01 -7.74 -6.39 -6.31 -4.67 -4.63 -4.60 -4.56 -4.37 -4.35
-4.27 0.10 3.58 4.83 7.30 15.71 19.77 20.55 20.80 24.28
25.03 29.38 29.50 30.16 30.43 32.60 43.36 48.26 49.36 56.30
141.26 141.34 141.79 142.00 142.68 144.26 146.05 149.62 155.55
37 1 -15.95 -7.84 -6.47 -6.34 -4.67 -4.64 -4.59 -4.56 -4.39 -4.39
-4.31 0.49 3.33 4.45 7.17 15.59 19.72 20.27 20.63 24.62
25.01 28.96 29.71 29.76 30.38 32.36 43.67 47.95 50.58 55.58
141.09 141.67 141.70 142.00 142.68 144.35 145.98 148.98 156.57
38 1 -15.90 -7.91 -6.55 -6.37 -4.67 -4.64 -4.59 -4.55 -4.42 -4.41
-4.35 0.88 3.20 4.10 7.10 15.52 19.62 20.03 20.43 24.53
25.26 28.54 29.39 29.87 30.21 32.21 43.14 47.60 52.19 52.23
141.00 141.57 142.04 142.04 142.69 144.37 145.37 148.31 157.26
39 1 -15.86 -7.93 -6.64 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.25 3.14 3.76 7.08 15.51 19.34 19.87 20.22 24.08
25.77 28.12 29.10 29.92 29.95 32.17 40.07 47.20 49.53 54.17
141.01 141.41 142.08 142.39 142.73 144.31 144.46 147.63 157.57
40 1 -15.83 -7.91 -6.73 -6.41 -4.67 -4.65 -4.57 -4.54 -4.45 -4.44
-4.41 1.61 3.14 3.43 7.10 15.57 18.69 19.82 20.08 23.55
26.35 27.72 28.84 29.56 29.97 32.25 35.43 46.92 48.99 56.28
141.13 141.24 142.12 142.71 142.79 143.60 144.17 146.93 157.49
41 1 -15.81 -7.84 -6.81 -6.42 -4.66 -4.66 -4.57 -4.54 -4.45 -4.45
-4.43 1.95 3.04 3.26 7.17 15.73 17.62 19.89 20.04 23.10
27.00 27.33 28.52 29.20 29.96 32.04 32.43 46.72 49.15 58.46
141.07 141.33 142.16 142.71 142.88 143.20 143.93 146.20 157.00
42 1 -15.80 -7.73 -6.89 -6.43 -4.66 -4.64 -4.57 -4.53 -4.46 -4.44
-4.44 2.27 2.71 3.34 7.27 16.02 16.45 20.03 20.13 22.84
26.98 27.72 27.97 28.87 29.92 30.39 32.72 46.54 49.48 60.63
140.90 141.57 142.19 142.24 142.99 143.42 143.61 145.48 156.12
43 1 -15.81 -7.59 -6.97 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.46
-4.41 2.25 2.69 3.47 7.41 15.56 16.46 20.04 20.56 22.76
26.65 27.28 28.54 28.59 29.85 29.88 33.16 46.40 49.80 62.73
140.74 141.75 141.88 142.22 143.11 143.21 143.65 144.80 154.86
44 1 -15.82 -7.42 -7.04 -6.43 -4.67 -4.61 -4.57 -4.52 -4.47 -4.44
-4.38 1.87 3.09 3.61 7.58 15.12 17.09 20.05 21.18 22.80
26.36 26.75 28.37 29.38 29.75 29.93 33.80 46.31 50.07 64.74
140.58 141.42 142.04 142.24 142.80 143.21 143.74 144.29 153.29
45 1 -15.83 -7.24 -7.09 -6.42 -4.68 -4.60 -4.58 -4.52 -4.47 -4.42
-4.34 1.47 3.63 3.78 7.76 15.15 17.89 20.06 21.98 22.93
26.10 26.41 28.20 29.66 29.81 30.77 34.77 46.28 50.25 66.62
140.44 141.09 141.99 142.26 142.56 143.27 143.39 144.26 151.49
46 1 -15.85 -7.17 -7.01 -6.42 -4.68 -4.60 -4.58 -4.51 -4.48 -4.38
-4.31 1.08 3.87 4.45 7.96 15.75 18.84 20.10 22.87 23.14
25.88 26.23 28.09 29.64 30.04 32.22 36.22 46.30 50.39 68.36
140.30 140.80 141.57 142.27 142.61 142.94 143.25 144.38 149.58
47 1 -15.87 -7.21 -6.83 -6.41 -4.69 -4.60 -4.59 -4.51 -4.48 -4.34
-4.27 0.72 3.98 5.50 8.15 17.12 19.84 20.20 23.44 23.72
25.70 26.21 28.04 29.62 30.57 34.14 38.32 46.36 50.52 69.93
140.19 140.53 141.10 142.28 142.56 142.64 143.14 144.48 147.70
48 1 -15.89 -7.25 -6.66 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.29
-4.25 0.40 4.07 6.69 8.31 19.08 20.67 20.90 23.95 24.41
25.56 26.46 28.03 29.60 32.13 36.56 41.03 46.44 50.83 71.27
140.11 140.29 140.66 142.28 142.29 142.60 142.93 144.50 146.00
49 1 -15.90 -7.28 -6.52 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.25
-4.22 0.16 4.13 7.71 8.43 19.70 21.42 22.38 24.75 24.88
25.45 27.24 28.04 29.59 37.90 39.24 43.98 46.53 52.18 72.32
140.04 140.09 140.31 142.09 142.30 142.49 142.65 144.40 144.63
50 1 -15.91 -7.30 -6.44 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.22
-4.21 0.00 4.17 8.33 8.51 19.80 21.85 22.96 25.14 25.14
25.39 27.89 28.06 29.59 41.37 45.87 46.36 46.61 61.50 73.01
139.91 140.00 140.08 141.98 142.30 142.37 142.40 143.74 144.06
51 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21
-4.21 -0.05 4.18 8.53 8.53 19.82 21.98 23.09 25.22 25.22
25.37 28.07 28.07 29.59 42.23 46.64 47.29 47.30 73.25 73.25
139.79 139.99 139.99 141.94 142.27 142.32 142.32 143.43 143.70
52 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21
-4.21 -0.05 4.18 8.52 8.52 19.82 21.97 23.07 25.20 25.21
25.37 28.05 28.07 29.59 42.12 46.63 47.15 47.18 71.45 73.09
139.81 139.99 140.00 141.95 142.28 142.32 142.32 143.47 143.77
53 1 -15.91 -7.30 -6.42 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21
-4.21 -0.03 4.17 8.47 8.49 19.81 21.92 23.03 25.15 25.20
25.38 27.99 28.06 29.59 41.79 46.61 46.67 46.86 66.78 72.60
139.86 140.00 140.04 141.96 142.29 142.34 142.35 143.53 144.03
54 1 -15.91 -7.29 -6.43 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.22
-4.21 0.01 4.17 8.38 8.43 19.80 21.83 22.95 25.05 25.18
25.40 27.88 28.04 29.59 41.27 45.58 46.32 46.61 61.03 71.82
139.92 140.01 140.09 141.98 142.29 142.38 142.38 143.58 144.47
55 1 -15.91 -7.29 -6.45 -6.42 -4.69 -4.60 -4.59 -4.51 -4.49 -4.23
-4.22 0.05 4.16 8.26 8.35 19.78 21.71 22.85 24.87 25.15
25.42 27.72 28.03 29.59 40.58 43.42 45.64 46.58 56.17 70.80
139.96 140.05 140.16 142.00 142.29 142.43 142.43 143.65 145.05
56 1 -15.91 -7.28 -6.47 -6.43 -4.69 -4.60 -4.59 -4.51 -4.49 -4.23
-4.23 0.11 4.14 8.09 8.26 19.76 21.55 22.72 24.54 25.10
25.44 27.51 28.00 29.59 39.77 40.13 44.82 46.56 53.26 69.57
139.98 140.10 140.25 142.03 142.28 142.48 142.48 143.72 145.74
57 1 -15.90 -7.28 -6.50 -6.44 -4.69 -4.60 -4.59 -4.51 -4.49 -4.25
-4.23 0.18 4.13 7.88 8.14 19.73 21.36 22.57 23.95 25.05
25.48 27.26 27.98 29.59 36.68 38.88 43.90 46.53 51.80 68.21
140.00 140.16 140.36 142.06 142.28 142.53 142.54 143.80 146.50
58 1 -15.90 -7.27 -6.54 -6.45 -4.69 -4.60 -4.59 -4.51 -4.49 -4.26
-4.24 0.26 4.11 7.62 8.01 19.69 21.13 22.40 22.98 24.98
25.52 27.02 27.94 29.59 33.98 37.95 42.93 46.51 51.01 66.75
140.01 140.23 140.48 142.08 142.27 142.58 142.59 143.89 147.29
59 1 -15.89 -7.26 -6.57 -6.47 -4.69 -4.60 -4.59 -4.51 -4.49 -4.27
-4.26 0.35 4.08 7.32 7.86 19.64 20.87 21.68 22.20 24.91
25.57 26.84 27.91 29.59 32.21 37.01 41.94 46.48 50.52 65.26
140.02 140.30 140.61 142.11 142.26 142.63 142.64 143.98 148.10
60 1 -15.89 -7.24 -6.61 -6.48 -4.69 -4.60 -4.58 -4.51 -4.49 -4.29
-4.27 0.45 4.06 6.98 7.70 19.57 20.27 20.59 21.99 24.83
25.63 26.72 27.87 29.59 31.15 36.10 40.96 46.46 50.16 63.77
140.03 140.37 140.75 142.13 142.24 142.68 142.69 144.08 148.89
61 1 -15.88 -7.23 -6.65 -6.50 -4.69 -4.60 -4.58 -4.51 -4.49 -4.30
-4.28 0.56 4.03 6.62 7.53 18.97 19.47 20.29 21.77 24.74
25.70 26.66 27.83 29.59 30.50 35.23 40.02 46.44 49.88 62.31
140.05 140.45 140.89 142.15 142.23 142.72 142.73 144.17 149.65
62 1 -15.88 -7.22 -6.69 -6.52 -4.68 -4.60 -4.58 -4.51 -4.48 -4.31
-4.29 0.67 4.00 6.24 7.35 17.89 19.33 20.00 21.55 24.66
25.77 26.64 27.78 29.59 30.08 34.42 39.13 46.43 49.63 60.91
140.06 140.53 141.03 142.17 142.22 142.75 142.78 144.26 150.37
63 1 -15.87 -7.20 -6.73 -6.55 -4.68 -4.61 -4.57 -4.51 -4.48 -4.33
-4.31 0.79 3.97 5.86 7.17 17.03 19.12 19.74 21.33 24.57
25.86 26.65 27.73 29.58 29.77 33.68 38.31 46.43 49.41 59.60
140.07 140.61 141.18 142.19 142.21 142.77 142.83 144.34 151.04
64 1 -15.87 -7.19 -6.78 -6.57 -4.68 -4.61 -4.57 -4.51 -4.48 -4.34
-4.32 0.91 3.94 5.50 6.99 16.37 18.84 19.52 21.12 24.49
25.94 26.68 27.68 29.52 29.61 33.00 37.56 46.43 49.20 58.38
140.09 140.70 141.32 142.19 142.20 142.78 142.88 144.42 151.65
65 1 -15.86 -7.17 -6.82 -6.59 -4.68 -4.61 -4.57 -4.51 -4.48 -4.35
-4.34 1.03 3.91 5.17 6.80 15.88 18.50 19.31 20.93 24.41
26.04 26.72 27.62 29.34 29.60 32.39 36.89 46.44 48.99 57.26
140.10 140.80 141.45 142.18 142.22 142.79 142.92 144.49 152.20
66 1 -15.85 -7.15 -6.85 -6.62 -4.68 -4.62 -4.56 -4.51 -4.48 -4.37
-4.35 1.15 3.87 4.87 6.62 15.51 18.14 19.09 20.77 24.35
26.14 26.77 27.57 29.18 29.59 31.84 36.30 46.46 48.80 56.26
140.12 140.89 141.57 142.17 142.23 142.79 142.96 144.55 152.70
67 1 -15.85 -7.13 -6.89 -6.65 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.27 3.84 4.61 6.44 15.25 17.78 18.86 20.64 24.29
26.24 26.83 27.51 29.05 29.59 31.34 35.79 46.49 48.61 55.36
140.13 140.99 141.68 142.15 142.24 142.79 143.00 144.61 153.14
68 1 -15.84 -7.11 -6.92 -6.68 -4.68 -4.62 -4.56 -4.51 -4.48 -4.39
-4.38 1.39 3.80 4.39 6.27 15.08 17.42 18.63 20.54 24.24
26.35 26.89 27.45 28.93 29.59 30.90 35.35 46.53 48.42 54.58
140.14 141.08 141.77 142.14 142.25 142.79 143.03 144.66 153.52
69 1 -15.84 -7.09 -6.95 -6.71 -4.67 -4.63 -4.55 -4.51 -4.47 -4.40
-4.39 1.50 3.77 4.21 6.11 14.97 17.08 18.40 20.47 24.20
26.45 26.96 27.40 28.83 29.59 30.51 34.97 46.58 48.24 53.90
140.15 141.18 141.84 142.13 142.26 142.80 143.06 144.70 153.84
70 1 -15.83 -7.08 -6.97 -6.74 -4.67 -4.63 -4.55 -4.51 -4.47 -4.41
-4.40 1.61 3.74 4.05 5.96 14.92 16.75 18.18 20.41 24.18
26.56 27.03 27.35 28.74 29.59 30.16 34.66 46.65 48.06 53.33
140.16 141.28 141.89 142.12 142.27 142.82 143.07 144.74 154.12
71 1 -15.83 -7.07 -6.98 -6.77 -4.67 -4.63 -4.54 -4.51 -4.47 -4.42
-4.41 1.71 3.71 3.93 5.83 14.91 16.45 17.99 20.36 24.15
26.66 27.08 27.31 28.68 29.59 29.85 34.41 46.72 47.89 52.86
140.17 141.37 141.91 142.11 142.27 142.84 143.08 144.77 154.35
72 1 -15.83 -7.07 -6.97 -6.80 -4.66 -4.64 -4.54 -4.51 -4.47 -4.42
-4.42 1.79 3.69 3.84 5.73 14.95 16.16 17.82 20.33 24.14
26.75 27.12 27.28 28.65 29.57 29.59 34.21 46.81 47.72 52.49
140.18 141.47 141.91 142.10 142.26 142.88 143.08 144.79 154.53
73 1 -15.83 -7.08 -6.96 -6.83 -4.66 -4.64 -4.54 -4.51 -4.46 -4.43
-4.43 1.85 3.67 3.77 5.64 15.03 15.91 17.69 20.31 24.13
26.84 27.14 27.26 28.66 29.33 29.59 34.06 46.91 47.56 52.21
140.19 141.56 141.89 142.10 142.25 142.92 143.07 144.81 154.66
74 1 -15.82 -7.08 -6.94 -6.86 -4.66 -4.65 -4.53 -4.51 -4.46 -4.44
-4.43 1.90 3.66 3.72 5.58 15.14 15.68 17.60 20.29 24.12
26.91 27.14 27.26 28.70 29.12 29.59 33.97 47.02 47.41 52.03
140.19 141.65 141.85 142.09 142.24 142.96 143.06 144.82 154.75
75 1 -15.82 -7.08 -6.91 -6.89 -4.65 -4.65 -4.53 -4.51 -4.45 -4.45
-4.44 1.92 3.66 3.69 5.55 15.28 15.47 17.55 20.28 24.12
26.96 27.10 27.27 28.79 28.95 29.59 33.92 47.14 47.27 51.93
140.19 141.73 141.79 142.09 142.24 143.00 143.03 144.83 154.79
76 1 -15.82 -7.08 -6.92 -6.88 -4.65 -4.65 -4.53 -4.51 -4.45 -4.45
-4.44 1.92 3.67 3.68 5.55 15.30 15.46 17.54 20.28 24.12
27.00 27.05 27.30 28.81 28.92 29.59 33.91 47.14 47.27 51.93
140.19 141.72 141.80 142.09 142.23 143.00 143.04 144.83 154.80
77 1 -15.82 -7.09 -6.90 -6.89 -4.65 -4.65 -4.53 -4.51 -4.45 -4.45
-4.44 1.92 3.66 3.69 5.55 15.30 15.45 17.55 20.28 24.12
26.95 27.10 27.29 28.80 28.93 29.59 33.91 47.16 47.26 51.93
140.19 141.74 141.78 142.09 142.24 143.01 143.03 144.83 154.80
78 1 -15.82 -7.14 -6.90 -6.86 -4.65 -4.65 -4.53 -4.51 -4.45 -4.45
-4.44 1.94 3.61 3.69 5.61 15.30 15.44 17.64 20.28 24.11
26.77 27.07 27.48 28.79 28.95 29.60 33.88 47.14 47.34 51.97
140.22 141.67 141.79 142.09 142.34 143.02 143.09 144.82 154.81
79 1 -15.82 -7.21 -6.89 -6.80 -4.65 -4.65 -4.54 -4.51 -4.45 -4.45
-4.44 1.97 3.50 3.70 5.70 15.28 15.44 17.79 20.29 24.10
26.58 27.05 27.68 28.78 28.98 29.63 33.82 47.03 47.57 52.04
140.26 141.58 141.84 142.09 142.45 143.03 143.23 144.79 154.82
80 1 -15.82 -7.28 -6.88 -6.75 -4.65 -4.65 -4.54 -4.51 -4.45 -4.45
-4.44 2.01 3.36 3.73 5.83 15.24 15.47 18.00 20.29 24.08
26.39 27.02 27.86 28.78 29.02 29.67 33.74 46.86 47.91 52.15
140.33 141.49 141.91 142.08 142.52 143.04 143.46 144.76 154.83
81 1 -15.82 -7.36 -6.87 -6.70 -4.65 -4.65 -4.54 -4.52 -4.45 -4.45
-4.44 2.06 3.19 3.76 5.96 15.19 15.51 18.25 20.30 24.06
26.21 26.99 27.98 28.81 29.08 29.74 33.64 46.65 48.33 52.31
140.42 141.41 141.99 142.07 142.57 143.06 143.77 144.72 154.82
82 1 -15.82 -7.45 -6.85 -6.66 -4.66 -4.65 -4.55 -4.52 -4.45 -4.45
-4.44 2.13 3.02 3.80 6.10 15.14 15.56 18.53 20.31 24.02
26.05 26.97 28.04 28.86 29.14 29.85 33.51 46.39 48.82 52.52
140.53 141.35 142.03 142.11 142.60 143.08 144.13 144.67 154.76
83 1 -15.81 -7.54 -6.83 -6.61 -4.66 -4.65 -4.55 -4.52 -4.45 -4.45
-4.44 2.20 2.84 3.85 6.23 15.11 15.61 18.82 20.32 23.98
25.91 26.97 28.03 28.94 29.21 30.01 33.38 46.10 49.34 52.79
140.65 141.30 142.01 142.19 142.63 143.11 144.45 144.70 154.64
84 1 -15.81 -7.62 -6.80 -6.58 -4.66 -4.65 -4.56 -4.52 -4.45 -4.45
-4.44 2.28 2.66 3.91 6.35 15.09 15.66 19.11 20.34 23.93
25.80 27.00 27.96 29.04 29.28 30.23 33.24 45.77 49.86 53.11
140.78 141.26 141.98 142.28 142.64 143.15 144.48 145.05 154.41
85 1 -15.81 -7.71 -6.77 -6.54 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.34 2.50 3.99 6.45 15.09 15.72 19.38 20.36 23.87
25.72 27.06 27.86 29.14 29.35 30.52 33.10 45.42 50.37 53.50
140.91 141.22 141.95 142.37 142.66 143.19 144.43 145.50 154.06
86 1 -15.80 -7.80 -6.74 -6.51 -4.66 -4.65 -4.57 -4.53 -4.45 -4.45
-4.44 2.26 2.50 4.08 6.53 15.11 15.78 19.63 20.38 23.80
25.66 27.16 27.73 29.24 29.43 30.87 32.96 45.05 50.85 53.95
141.04 141.18 141.91 142.44 142.67 143.25 144.37 145.97 153.56
87 1 -15.80 -7.88 -6.71 -6.49 -4.66 -4.65 -4.57 -4.53 -4.45 -4.45
-4.44 2.09 2.58 4.19 6.58 15.16 15.86 19.85 20.41 23.73
25.63 27.29 27.61 29.33 29.52 31.31 32.83 44.66 51.29 54.42
141.11 141.18 141.87 142.51 142.69 143.30 144.30 146.44 152.91
88 1 -15.80 -7.96 -6.68 -6.46 -4.67 -4.66 -4.57 -4.54 -4.45 -4.45
-4.44 1.93 2.67 4.32 6.62 15.24 15.97 20.03 20.44 23.66
25.60 27.34 27.62 29.42 29.62 31.86 32.70 44.28 51.71 54.90
141.08 141.27 141.83 142.56 142.70 143.35 144.25 146.90 152.09
89 1 -15.79 -8.04 -6.64 -6.44 -4.67 -4.66 -4.58 -4.54 -4.45 -4.45
-4.44 1.76 2.76 4.46 6.62 15.33 16.12 20.16 20.47 23.58
25.55 27.24 27.87 29.51 29.74 32.54 32.59 43.90 52.12 55.38
141.03 141.36 141.78 142.59 142.71 143.41 144.20 147.35 151.15
90 1 -15.79 -8.11 -6.61 -6.42 -4.67 -4.66 -4.58 -4.55 -4.45 -4.45
-4.44 1.61 2.84 4.62 6.61 15.45 16.33 20.26 20.49 23.50
25.45 27.14 28.23 29.59 29.87 32.50 33.39 43.53 52.53 55.83
140.97 141.43 141.74 142.61 142.71 143.46 144.16 147.78 150.09
91 1 -15.79 -8.18 -6.57 -6.41 -4.67 -4.67 -4.58 -4.55 -4.45 -4.45
-4.44 1.46 2.92 4.80 6.57 15.59 16.60 20.33 20.52 23.42
25.27 27.07 28.68 29.66 30.05 32.42 34.43 43.19 52.95 56.25
140.90 141.48 141.69 142.61 142.71 143.50 144.13 148.17 148.98
92 1 -15.78 -8.24 -6.53 -6.39 -4.68 -4.67 -4.58 -4.55 -4.45 -4.45
-4.44 1.32 3.00 4.98 6.52 15.74 16.97 20.39 20.55 23.34
25.03 27.04 29.17 29.72 30.38 32.36 35.65 42.88 53.39 56.65
140.83 141.51 141.64 142.60 142.69 143.53 144.10 147.82 148.55
93 1 -15.78 -8.30 -6.50 -6.38 -4.68 -4.67 -4.58 -4.56 -4.45 -4.45
-4.45 1.19 3.07 5.17 6.46 15.90 17.43 20.45 20.57 23.25
24.73 27.04 29.52 29.77 31.08 32.32 37.04 42.63 53.84 57.06
140.75 141.53 141.58 142.56 142.65 143.55 144.08 146.73 148.86
94 1 -15.78 -8.34 -6.47 -6.37 -4.68 -4.68 -4.59 -4.56 -4.45 -4.45
-4.45 1.08 3.14 5.36 6.39 16.06 17.98 20.51 20.59 23.15
24.38 27.05 29.71 29.82 32.18 32.40 38.56 42.47 54.30 57.50
140.68 141.52 141.54 142.48 142.61 143.53 144.06 145.73 149.14
95 1 -15.78 -8.39 -6.44 -6.36 -4.69 -4.68 -4.59 -4.56 -4.45 -4.45
-4.45 0.97 3.20 5.53 6.31 16.22 18.59 20.59 20.62 23.03
24.02 27.06 29.81 29.85 32.26 34.01 40.14 42.47 54.75 58.02
140.60 141.44 141.52 142.34 142.58 143.45 144.04 144.91 149.36
96 1 -15.77 -8.42 -6.41 -6.36 -4.69 -4.68 -4.59 -4.56 -4.45 -4.45
-4.45 0.88 3.25 5.69 6.25 16.35 19.23 20.63 20.71 22.90
23.64 27.07 29.87 29.88 32.26 36.11 41.68 42.85 55.15 58.65
140.53 141.33 141.45 142.16 142.54 143.25 144.02 144.39 149.52
97 1 -15.77 -8.45 -6.38 -6.35 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.81 3.30 5.82 6.18 16.47 19.85 20.67 20.86 22.75
23.26 27.08 29.90 29.91 32.26 38.09 42.99 44.32 55.47 59.41
140.47 141.19 141.30 141.97 142.49 142.95 144.00 144.16 149.62
98 1 -15.77 -8.47 -6.37 -6.35 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.75 3.34 5.92 6.13 16.56 20.33 20.77 21.05 22.58
22.89 27.09 29.92 29.93 32.26 39.19 44.06 47.40 55.71 60.24
140.42 140.99 141.05 141.84 142.45 142.70 143.98 144.08 149.66
99 1 -15.77 -8.49 -6.35 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.70 3.36 6.00 6.09 16.63 20.53 21.08 21.27 22.37
22.53 27.10 29.94 29.94 32.27 39.61 44.87 51.32 55.87 61.00
140.38 140.77 140.78 141.78 142.41 142.52 143.97 144.03 149.66
100 1 -15.77 -8.49 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.68 3.38 6.05 6.07 16.67 20.57 21.46 21.52 22.12
22.20 27.10 29.95 29.95 32.27 39.75 45.36 54.65 55.95 61.52
140.35 140.57 140.58 141.75 142.39 142.42 143.98 144.00 149.64
101 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.71 21.71 21.95
21.95 27.10 29.95 29.95 32.27 39.79 45.53 55.98 55.98 61.70
140.33 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62
102 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.38 6.06 6.06 16.67 20.58 21.60 21.63 22.04
22.05 27.11 29.95 29.95 32.27 39.84 45.43 55.62 56.04 61.67
140.33 140.53 140.53 141.75 142.38 142.39 143.98 143.98 149.62
103 1 -15.77 -8.49 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.68 3.38 6.04 6.07 16.66 20.57 21.42 21.46 22.17
22.24 27.11 29.94 29.95 32.27 39.79 45.28 54.26 56.06 61.48
140.35 140.60 140.60 141.75 142.40 142.42 143.97 143.99 149.64
104 1 -15.77 -8.49 -6.35 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.69 3.37 6.01 6.09 16.64 20.54 21.22 21.30 22.29
22.46 27.10 29.94 29.95 32.27 39.61 45.05 52.19 56.02 61.19
140.37 140.71 140.72 141.77 142.44 142.46 143.97 144.04 149.65
105 1 -15.77 -8.48 -6.35 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.71 3.36 5.97 6.11 16.61 20.50 21.01 21.14 22.39
22.71 27.08 29.94 29.95 32.27 39.23 44.73 49.89 55.95 60.86
140.39 140.84 140.86 141.79 142.50 142.51 143.97 144.14 149.67
106 1 -15.77 -8.46 -6.36 -6.35 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.73 3.34 5.92 6.15 16.56 20.40 20.82 21.00 22.48
22.98 27.05 29.94 29.95 32.26 38.55 44.28 47.90 55.83 60.49
140.41 140.98 141.03 141.80 142.55 142.60 143.96 144.29 149.67
107 1 -15.78 -8.45 -6.37 -6.35 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.44 0.75 3.32 5.86 6.19 16.50 20.21 20.71 20.87 22.56
23.26 27.02 29.94 29.96 32.26 37.53 43.71 46.55 55.68 60.10
140.44 141.11 141.20 141.81 142.61 142.70 143.96 144.54 149.65
108 1 -15.78 -8.43 -6.38 -6.35 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.44 0.78 3.30 5.78 6.23 16.40 19.97 20.65 20.75 22.63
23.55 26.97 29.93 29.96 32.25 36.27 43.15 45.76 55.50 59.66
140.47 141.22 141.36 141.81 142.67 142.80 143.97 144.91 149.61
109 1 -15.79 -8.40 -6.39 -6.35 -4.69 -4.68 -4.59 -4.57 -4.45 -4.45
-4.44 0.81 3.28 5.68 6.28 16.28 19.73 20.61 20.64 22.70
23.86 26.91 29.93 29.96 32.24 34.99 42.70 45.30 55.31 59.20
140.50 141.31 141.53 141.80 142.74 142.88 143.97 145.39 149.56
110 1 -15.79 -8.38 -6.40 -6.36 -4.69 -4.68 -4.59 -4.56 -4.45 -4.45
-4.43 0.84 3.25 5.57 6.34 16.13 19.51 20.54 20.58 22.76
24.19 26.85 29.93 29.95 32.23 33.86 42.35 44.99 55.11 58.71
140.53 141.39 141.68 141.79 142.82 142.93 143.98 146.00 149.48
111 1 -15.80 -8.35 -6.42 -6.36 -4.69 -4.68 -4.59 -4.56 -4.45 -4.45
-4.43 0.87 3.23 5.45 6.40 15.96 19.35 20.45 20.55 22.82
24.52 26.78 29.93 29.93 32.23 32.94 42.05 44.78 54.90 58.19
140.57 141.45 141.77 141.82 142.91 142.96 143.99 146.70 149.39
112 1 -15.80 -8.31 -6.43 -6.36 -4.68 -4.67 -4.59 -4.56 -4.45 -4.45
-4.42 0.90 3.21 5.32 6.46 15.79 19.23 20.37 20.51 22.88
24.87 26.70 29.90 29.93 32.22 32.23 41.78 44.65 54.70 57.64
140.60 141.51 141.74 141.94 142.98 143.01 144.01 147.49 149.29
113 1 -15.81 -8.28 -6.45 -6.37 -4.68 -4.67 -4.59 -4.56 -4.45 -4.44
-4.42 0.94 3.18 5.17 6.53 15.63 19.17 20.30 20.48 22.95
25.22 26.61 29.85 29.93 31.71 32.21 41.52 44.58 54.51 57.07
140.64 141.57 141.72 142.05 142.98 143.12 144.03 148.35 149.17
114 1 -15.82 -8.24 -6.46 -6.37 -4.68 -4.67 -4.59 -4.56 -4.45 -4.44
-4.41 0.97 3.16 5.02 6.59 15.49 19.14 20.23 20.45 23.02
25.57 26.53 29.79 29.93 31.33 32.21 41.27 44.56 54.35 56.48
140.68 141.61 141.70 142.13 142.97 143.24 144.06 149.04 149.26
115 1 -15.82 -8.21 -6.48 -6.37 -4.68 -4.66 -4.59 -4.56 -4.45 -4.44
-4.41 1.00 3.14 4.87 6.66 15.39 19.14 20.17 20.41 23.09
25.91 26.45 29.71 29.93 31.07 32.20 41.04 44.60 54.21 55.86
140.72 141.62 141.71 142.19 142.96 143.36 144.10 148.90 150.21
116 1 -15.83 -8.17 -6.50 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.44
-4.40 1.04 3.13 4.71 6.72 15.32 19.16 20.12 20.38 23.17
26.25 26.37 29.62 29.93 30.87 32.19 40.83 44.68 54.10 55.23
140.76 141.60 141.75 142.24 142.94 143.49 144.14 148.76 151.18
117 1 -15.83 -8.13 -6.52 -6.38 -4.68 -4.66 -4.58 -4.55 -4.44 -4.44
-4.40 1.07 3.12 4.57 6.78 15.29 19.19 20.07 20.35 23.27
26.30 26.57 29.54 29.93 30.72 32.19 40.66 44.81 54.02 54.59
140.80 141.58 141.80 142.28 142.91 143.61 144.19 148.61 152.15
118 1 -15.84 -8.10 -6.54 -6.38 -4.68 -4.66 -4.58 -4.55 -4.44 -4.44
-4.39 1.10 3.11 4.42 6.84 15.28 19.22 20.03 20.32 23.37
26.22 26.88 29.46 29.93 30.58 32.18 40.52 44.98 53.93 53.97
140.84 141.55 141.84 142.31 142.89 143.73 144.25 148.46 153.10
119 1 -15.84 -8.06 -6.56 -6.38 -4.68 -4.65 -4.58 -4.55 -4.44 -4.43
-4.39 1.13 3.10 4.29 6.89 15.29 19.26 19.99 20.29 23.48
26.14 27.16 29.39 29.94 30.46 32.18 40.42 45.19 53.26 53.94
140.88 141.52 141.89 142.33 142.86 143.84 144.30 148.31 154.02
120 1 -15.85 -8.03 -6.58 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.39 1.15 3.10 4.17 6.94 15.33 19.29 19.96 20.27 23.60
26.07 27.41 29.33 29.94 30.34 32.18 40.36 45.45 52.59 53.94
140.91 141.50 141.93 142.35 142.83 143.95 144.36 148.16 154.88
121 1 -15.85 -8.00 -6.59 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.18 3.11 4.06 6.98 15.37 19.32 19.94 20.25 23.72
25.99 27.64 29.27 29.94 30.23 32.17 40.32 45.76 51.92 53.96
140.94 141.47 141.97 142.36 142.80 144.04 144.41 148.03 155.65
122 1 -15.86 -7.97 -6.61 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.20 3.11 3.96 7.02 15.41 19.34 19.92 20.24 23.84
25.91 27.82 29.22 29.94 30.13 32.17 40.31 46.11 51.27 53.98
140.97 141.45 142.01 142.37 142.78 144.13 144.45 147.91 156.33
123 1 -15.86 -7.95 -6.62 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.21 3.12 3.88 7.04 15.45 19.36 19.90 20.23 23.95
25.84 27.97 29.18 29.93 30.05 32.17 40.31 46.48 50.64 54.01
140.99 141.44 142.04 142.37 142.75 144.21 144.48 147.80 156.88
124 1 -15.86 -7.94 -6.63 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.22 3.13 3.82 7.06 15.48 19.36 19.89 20.23 24.04
25.78 28.07 29.14 29.93 29.99 32.17 40.32 46.87 50.08 54.03
141.00 141.43 142.06 142.37 142.74 144.27 144.50 147.73 157.29
125 1 -15.86 -7.93 -6.63 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.23 3.14 3.78 7.08 15.50 19.37 19.88 20.23 24.11
25.74 28.14 29.12 29.93 29.95 32.17 40.32 47.19 49.64 54.05
141.01 141.42 142.08 142.38 142.72 144.31 144.51 147.68 157.54
126 1 -15.86 -7.93 -6.64 -6.39 -4.67 -4.65 -4.58 -4.55 -4.44 -4.43
-4.38 1.23 3.14 3.77 7.08 15.51 19.37 19.88 20.23 24.13
25.72 28.16 29.11 29.93 29.94 32.17 40.32 47.33 49.46 54.06
141.01 141.42 142.08 142.38 142.72 144.33 144.51 147.66 157.63
127 1 -15.88 -7.92 -6.59 -6.38 -4.67 -4.64 -4.59 -4.55 -4.43 -4.42
-4.36 1.05 3.16 3.94 7.09 15.51 19.53 19.95 20.33 24.38
25.45 28.37 29.25 29.91 30.09 32.17 42.20 47.48 50.58 53.07
140.99 141.50 142.06 142.20 142.70 144.37 144.98 148.00 157.51
128 1 -15.90 -7.90 -6.55 -6.37 -4.67 -4.64 -4.59 -4.55 -4.41 -4.41
-4.35 0.86 3.20 4.11 7.10 15.53 19.62 20.04 20.44 24.60
25.19 28.58 29.40 29.86 30.22 32.21 43.27 47.62 52.14 52.34
141.00 141.57 142.02 142.04 142.69 144.38 145.43 148.34 157.30
129 1 -15.93 -7.87 -6.51 -6.36 -4.67 -4.64 -4.59 -4.55 -4.40 -4.40
-4.33 0.67 3.26 4.29 7.14 15.56 19.68 20.15 20.55 24.78
24.95 28.79 29.57 29.79 30.32 32.28 43.68 47.77 51.29 54.23
141.04 141.65 141.83 142.02 142.68 144.38 145.78 148.68 157.00
130 1 -15.96 -7.84 -6.47 -6.34 -4.67 -4.63 -4.59 -4.56 -4.39 -4.38
-4.31 0.47 3.34 4.47 7.18 15.60 19.73 20.28 20.64 24.72
24.91 29.01 29.71 29.75 30.38 32.38 43.74 47.91 50.53 55.67
141.11 141.64 141.71 142.00 142.67 144.36 146.01 149.01 156.61
131 1 -15.99 -7.79 -6.43 -6.33 -4.67 -4.63 -4.60 -4.56 -4.38 -4.36
-4.29 0.27 3.46 4.65 7.24 15.66 19.75 20.42 20.73 24.51
24.98 29.22 29.60 29.96 30.41 32.49 43.62 48.06 49.89 56.34
141.20 141.45 141.76 142.00 142.67 144.32 146.10 149.33 156.13
132 1 -16.02 -7.73 -6.39 -6.31 -4.67 -4.63 -4.60 -4.56 -4.36 -4.34
-4.26 0.07 3.60 4.85 7.32 15.72 19.77 20.57 20.81 24.31
24.99 29.44 29.48 30.17 30.41 32.61 43.42 48.21 49.37 56.23
141.27 141.33 141.79 142.01 142.68 144.26 146.05 149.65 155.57
133 1 -16.05 -7.66 -6.35 -6.29 -4.66 -4.63 -4.60 -4.56 -4.35 -4.32
-4.24 -0.13 3.77 5.05 7.41 15.80 19.78 20.73 20.89 24.13
24.94 29.33 29.65 30.39 30.40 32.73 43.20 48.36 49.00 55.49
141.09 141.48 141.80 142.04 142.68 144.19 145.91 149.95 154.94
134 1 -16.09 -7.58 -6.32 -6.27 -4.66 -4.62 -4.60 -4.56 -4.34 -4.30
-4.21 -0.33 3.99 5.26 7.53 15.89 19.78 20.90 20.97 23.96
24.83 29.17 29.86 30.37 30.63 32.83 43.00 48.51 48.76 54.37
140.92 141.66 141.78 142.09 142.69 144.11 145.73 150.23 154.24
135 1 -16.12 -7.49 -6.29 -6.26 -4.65 -4.62 -4.60 -4.57 -4.32 -4.27
-4.19 -0.53 4.25 5.49 7.67 16.00 19.76 21.07 21.07 23.81
24.67 28.99 30.06 30.34 30.86 32.92 42.84 48.67 48.68 53.08
140.76 141.76 141.86 142.14 142.69 144.01 145.54 150.50 153.47
136 1 -16.16 -7.40 -6.26 -6.24 -4.65 -4.62 -4.60 -4.57 -4.30 -4.24
-4.16 -0.73 4.56 5.73 7.85 16.13 19.74 21.17 21.25 23.67
24.46 28.79 30.26 30.33 31.09 33.01 42.75 48.74 48.82 51.79
140.61 141.74 142.08 142.19 142.69 143.91 145.35 150.74 152.65
137 1 -16.19 -7.30 -6.23 -6.22 -4.64 -4.61 -4.60 -4.57 -4.29 -4.21
-4.13 -0.93 4.93 5.99 8.05 16.29 19.71 21.28 21.43 23.55
24.22 28.59 30.35 30.46 31.30 33.09 42.77 48.93 48.98 50.62
140.48 141.71 142.25 142.30 142.69 143.80 145.18 150.97 151.77
138 1 -16.22 -7.20 -6.21 -6.20 -4.64 -4.61 -4.60 -4.57 -4.27 -4.18
-4.10 -1.13 5.37 6.28 8.30 16.49 19.67 21.42 21.61 23.45
23.98 28.37 30.42 30.64 31.49 33.19 42.89 49.14 49.25 49.60
140.36 141.68 142.30 142.53 142.69 143.69 145.03 150.86 151.18
139 1 -16.26 -7.09 -6.19 -6.19 -4.63 -4.61 -4.60 -4.57 -4.25 -4.15
-4.08 -1.32 5.90 6.60 8.58 16.74 19.63 21.59 21.78 23.36
23.74 28.15 30.55 30.82 31.65 33.34 43.12 48.77 49.29 49.66
140.25 141.65 142.34 142.68 142.76 143.59 144.90 149.91 151.37
140 1 -16.29 -6.97 -6.17 -6.17 -4.63 -4.61 -4.60 -4.57 -4.23 -4.12
-4.05 -1.51 6.51 6.97 8.90 17.08 19.61 21.80 21.94 23.29
23.54 27.93 30.75 30.99 31.80 33.58 43.44 48.13 49.45 50.17
140.15 141.62 142.39 142.67 142.96 143.49 144.79 148.94 151.54
141 1 -16.32 -6.86 -6.16 -6.15 -4.62 -4.61 -4.60 -4.58 -4.20 -4.09
-4.03 -1.70 7.22 7.39 9.26 17.55 19.62 22.06 22.09 23.25
23.38 27.73 31.00 31.14 31.92 33.99 43.80 47.69 49.60 50.75
140.06 141.59 142.43 142.65 143.10 143.44 144.68 147.95 151.70
142 1 -16.35 -6.74 -6.14 -6.14 -4.62 -4.60 -4.60 -4.58 -4.18 -4.06
-4.00 -1.89 7.89 8.02 9.66 18.22 19.66 22.22 22.37 23.24
23.34 27.55 31.27 31.29 32.03 34.69 44.13 47.48 49.75 51.38
139.99 141.57 142.46 142.63 143.11 143.51 144.57 146.96 151.83
143 1 -16.37 -6.63 -6.13 -6.13 -4.61 -4.60 -4.60 -4.58 -4.15 -4.03
-3.98 -2.07 8.47 8.88 10.08 19.17 19.73 22.31 22.60 23.31
23.63 27.42 31.42 31.50 32.14 35.81 44.37 47.53 49.89 52.08
139.92 141.54 142.50 142.60 143.04 143.63 144.45 145.98 151.95
144 1 -16.40 -6.52 -6.12 -6.12 -4.61 -4.60 -4.60 -4.58 -4.12 -4.00
-3.96 -2.24 9.13 9.75 10.52 19.84 20.45 22.38 22.64 23.58
24.50 27.42 31.54 31.66 32.26 37.44 44.51 47.83 50.02 52.83
139.86 141.52 142.53 142.55 142.95 143.72 144.32 145.02 152.06
145 1 -16.42 -6.42 -6.11 -6.11 -4.61 -4.60 -4.60 -4.58 -4.08 -3.98
-3.95 -2.40 9.84 10.54 10.95 19.96 21.64 22.43 22.61 24.45
26.04 27.89 31.65 31.77 32.42 39.61 44.60 48.29 50.15 53.68
139.80 141.50 142.47 142.55 142.87 143.74 144.10 144.15 152.15
146 1 -16.43 -6.33 -6.11 -6.10 -4.60 -4.60 -4.60 -4.58 -4.05 -3.96
-3.94 -2.55 10.55 11.19 11.36 20.08 22.18 22.46 22.57 25.49
28.36 30.21 31.74 31.84 32.77 42.24 44.77 48.82 50.26 54.70
139.75 141.48 142.25 142.57 142.79 143.32 143.68 143.93 152.22
147 1 -16.45 -6.25 -6.10 -6.10 -4.60 -4.60 -4.60 -4.58 -4.01 -3.94
-3.92 -2.69 11.21 11.69 11.72 20.18 22.35 22.47 22.53 25.82
30.78 31.81 31.89 34.29 35.37 45.06 45.29 49.35 50.35 56.08
139.71 141.47 141.71 142.59 142.72 142.89 143.48 143.61 152.27
148 1 -16.46 -6.18 -6.10 -6.10 -4.60 -4.60 -4.60 -4.58 -3.97 -3.92
-3.92 -2.80 11.74 12.02 12.03 20.26 22.42 22.47 22.50 25.88
31.63 31.87 31.92 38.13 42.82 47.13 47.55 49.81 50.46 58.03
139.66 140.94 141.46 142.60 142.65 142.73 143.10 143.14 152.31
149 1 -16.47 -6.13 -6.10 -6.09 -4.60 -4.60 -4.60 -4.59 -3.94 -3.91
-3.91 -2.89 12.12 12.24 12.25 20.32 22.45 22.47 22.48 25.87
31.85 31.91 31.94 40.91 49.27 50.14 50.15 52.12 52.58 60.43
139.60 140.21 141.45 142.41 142.49 142.61 142.67 142.70 152.34
150 1 -16.47 -6.10 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.91 -3.91
-3.91 -2.95 12.35 12.37 12.38 20.36 22.46 22.46 22.47 25.85
31.93 31.94 31.95 41.79 50.18 50.37 50.43 59.89 59.96 62.53
139.52 139.66 141.44 141.77 141.78 142.62 142.63 142.63 152.35
151 1 -16.48 -6.09 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.91 -3.91
-3.91 -2.97 12.42 12.42 12.42 20.37 22.46 22.46 22.46 25.84
31.95 31.95 31.95 41.99 50.45 50.45 50.45 63.37 63.37 63.37
139.46 139.46 141.44 141.44 141.44 142.62 142.62 142.62 152.36
1 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.10 21.95 21.95 23.84 23.84
27.76 29.36 32.66 32.66 35.05 39.90 47.45 58.23 58.23 62.93
151.37 151.46 151.46 152.50 153.29 153.29 155.10 155.10 160.57
2 2 -15.85 -8.26 -6.37 -6.37 0.84 4.18 6.07 6.07 7.87 7.87
8.06 8.43 8.49 9.21 9.21 18.11 21.96 21.96 23.85 23.85
27.62 29.41 32.68 32.68 35.04 39.46 47.69 57.39 57.39 62.61
151.40 151.46 151.46 152.51 153.31 153.31 155.20 155.20 160.61
3 2 -15.87 -8.23 -6.36 -6.36 0.83 4.16 6.10 6.10 7.88 7.88
8.09 8.43 8.49 9.21 9.21 18.14 21.98 21.98 23.86 23.86
27.35 29.47 32.72 32.72 35.04 38.68 48.08 55.80 55.80 62.01
151.46 151.46 151.47 152.52 153.33 153.33 155.37 155.37 160.69
4 2 -15.88 -8.19 -6.35 -6.35 0.80 4.13 6.15 6.15 7.89 7.89
8.12 8.44 8.49 9.22 9.22 18.17 22.02 22.02 23.87 23.87
26.99 29.53 32.79 32.79 35.03 37.75 48.48 53.70 53.70 61.22
151.46 151.46 151.58 152.54 153.36 153.36 155.60 155.60 160.80
5 2 -15.91 -8.14 -6.33 -6.33 0.76 4.11 6.21 6.21 7.91 7.91
8.16 8.44 8.49 9.22 9.22 18.22 22.07 22.07 23.89 23.89
26.55 29.58 32.90 32.90 35.02 36.78 48.80 51.35 51.35 60.33
151.46 151.46 151.71 152.57 153.39 153.39 155.85 155.85 160.94
6 2 -15.93 -8.07 -6.31 -6.31 0.69 4.11 6.29 6.29 7.93 7.93
8.20 8.45 8.48 9.23 9.23 18.28 22.12 22.12 23.91 23.92
26.08 29.60 33.06 33.06 35.01 35.88 48.98 48.98 49.01 59.42
151.45 151.45 151.88 152.61 153.42 153.42 156.09 156.09 161.08
7 2 -15.97 -7.99 -6.28 -6.28 0.61 4.12 6.39 6.39 7.96 7.96
8.23 8.47 8.48 9.24 9.24 18.34 22.18 22.18 23.95 23.95
25.59 29.60 33.27 33.27 35.00 35.08 46.74 46.74 49.08 58.55
151.45 151.45 152.08 152.65 153.45 153.45 156.30 156.30 161.23
8 2 -16.00 -7.90 -6.25 -6.25 0.50 4.17 6.51 6.51 7.99 7.99
8.26 8.48 8.49 9.25 9.25 18.40 22.25 22.25 23.99 23.99
25.11 29.56 33.55 33.55 34.38 34.98 44.74 44.74 49.02 57.75
151.44 151.44 152.30 152.70 153.48 153.48 156.48 156.48 161.39
9 2 -16.04 -7.79 -6.22 -6.22 0.37 4.25 6.65 6.65 8.02 8.02
8.28 8.48 8.52 9.27 9.27 18.46 22.32 22.32 24.04 24.04
24.67 29.51 33.78 33.93 33.93 34.96 43.01 43.01 48.85 57.03
151.43 151.43 152.54 152.75 153.51 153.51 156.62 156.62 161.55
10 2 -16.08 -7.68 -6.18 -6.18 0.21 4.38 6.82 6.82 8.05 8.05
8.28 8.48 8.55 9.29 9.29 18.52 22.39 22.39 24.11 24.11
24.28 29.44 33.25 34.42 34.42 34.94 41.56 41.56 48.58 56.40
151.42 151.42 152.80 152.81 153.54 153.54 156.72 156.72 161.72
11 2 -16.12 -7.55 -6.15 -6.15 0.03 4.57 7.00 7.00 8.08 8.08
8.29 8.48 8.59 9.33 9.33 18.57 22.47 22.47 23.96 24.21
24.21 29.36 32.79 34.93 35.05 35.05 40.38 40.38 48.24 55.84
151.40 151.40 152.86 153.09 153.57 153.57 156.78 156.78 161.88
12 2 -16.17 -7.41 -6.11 -6.11 -0.17 4.80 7.21 7.21 8.11 8.11
8.29 8.48 8.62 9.39 9.39 18.63 22.56 22.56 23.70 24.35
24.35 29.27 32.36 34.91 35.83 35.83 39.43 39.43 47.87 55.34
151.39 151.39 152.92 153.37 153.60 153.60 156.80 156.80 162.05
13 2 -16.21 -7.27 -6.07 -6.07 -0.38 5.10 7.43 7.43 8.13 8.13
8.28 8.48 8.66 9.49 9.49 18.68 22.67 22.67 23.52 24.56
24.56 29.17 31.97 34.89 36.77 36.77 38.68 38.68 47.49 54.89
151.37 151.37 152.98 153.62 153.62 153.66 156.79 156.79 162.22
14 2 -16.25 -7.12 -6.03 -6.03 -0.61 5.48 7.66 7.66 8.16 8.16
8.28 8.48 8.70 9.64 9.64 18.75 22.78 22.78 23.41 24.88
24.88 29.07 31.59 34.87 37.86 37.86 38.12 38.12 47.12 54.49
151.35 151.35 153.04 153.65 153.65 153.95 156.73 156.73 162.39
15 2 -16.29 -6.96 -5.99 -5.99 -0.84 5.93 7.87 7.87 8.19 8.19
8.27 8.47 8.75 9.86 9.86 18.86 22.89 22.89 23.34 25.36
25.36 28.97 31.24 34.85 37.68 37.68 39.17 39.17 46.76 54.13
151.32 151.32 153.10 153.66 153.66 154.23 156.64 156.64 162.55
16 2 -16.33 -6.80 -5.95 -5.95 -1.07 6.46 8.05 8.05 8.22 8.22
8.27 8.47 8.83 10.19 10.19 19.04 23.00 23.00 23.33 26.07
26.07 28.88 30.91 34.83 37.40 37.40 40.62 40.62 46.44 53.80
151.30 151.30 153.15 153.67 153.67 154.48 156.50 156.50 162.70
17 2 -16.37 -6.64 -5.91 -5.91 -1.30 7.05 8.16 8.16 8.26 8.26
8.26 8.47 8.99 10.63 10.63 19.34 23.10 23.10 23.36 27.13
27.13 28.79 30.60 34.81 37.28 37.28 42.22 42.22 46.15 53.51
151.27 151.27 153.20 153.66 153.66 154.71 156.31 156.31 162.85
18 2 -16.40 -6.48 -5.88 -5.88 -1.52 7.59 8.21 8.21 8.25 8.32
8.32 8.47 9.36 11.16 11.16 19.86 23.18 23.18 23.44 28.62
28.62 28.70 30.32 34.79 37.37 37.37 43.93 43.93 45.92 53.25
151.24 151.24 153.25 153.65 153.65 154.90 156.07 156.07 162.98
19 2 -16.43 -6.32 -5.85 -5.85 -1.73 7.95 8.23 8.23 8.25 8.37
8.37 8.47 10.07 11.73 11.73 20.77 23.24 23.24 23.60 28.62
30.08 30.56 30.56 34.78 37.91 37.91 45.71 45.71 45.73 53.03
151.21 151.21 153.30 153.62 153.62 155.04 155.76 155.76 163.11
20 2 -16.46 -6.17 -5.82 -5.82 -1.93 8.12 8.24 8.25 8.25 8.41
8.41 8.47 11.07 12.31 12.31 22.14 23.29 23.29 24.15 28.56
29.93 32.54 32.54 34.76 39.57 39.57 45.63 47.51 47.51 52.84
151.16 151.16 153.34 153.58 153.58 155.10 155.36 155.36 163.21
21 2 -16.48 -6.04 -5.80 -5.80 -2.10 8.19 8.24 8.26 8.26 8.43
8.43 8.47 12.08 12.82 12.82 23.00 23.33 23.33 26.56 28.50
30.09 33.81 33.81 34.75 43.36 43.36 45.66 49.30 49.30 52.70
151.10 151.10 153.37 153.53 153.53 154.85 154.85 155.04 163.30
22 2 -16.50 -5.93 -5.78 -5.78 -2.25 8.20 8.25 8.26 8.26 8.45
8.45 8.47 12.89 13.24 13.24 23.24 23.36 23.36 28.45 28.81
33.62 34.36 34.36 34.74 46.11 48.62 48.62 51.77 51.77 52.59
151.00 151.00 153.40 153.47 153.47 154.22 154.22 154.80 163.37
23 2 -16.51 -5.84 -5.77 -5.77 -2.36 8.20 8.27 8.27 8.27 8.46
8.46 8.47 13.42 13.55 13.55 23.33 23.38 23.38 28.42 28.99
34.60 34.60 34.74 40.75 49.13 51.08 51.08 52.61 58.16 58.16
150.82 150.82 153.30 153.30 153.42 153.60 153.60 154.25 163.42
24 2 -16.52 -5.78 -5.76 -5.76 -2.44 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.72 13.75 13.75 23.38 23.39 23.39 28.40 28.99
34.70 34.70 34.73 43.28 52.01 52.01 52.32 60.34 65.10 65.10
150.51 150.51 152.80 152.80 153.31 153.43 153.46 153.46 163.44
25 2 -16.52 -5.76 -5.76 -5.76 -2.46 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.82 13.82 13.82 23.40 23.40 23.40 28.39 28.98
34.73 34.73 34.73 43.64 52.34 52.34 52.34 68.45 68.51 68.51
150.29 150.29 152.56 152.56 152.56 153.43 153.43 153.43 163.45
26 2 -16.52 -5.77 -5.76 -5.76 -2.45 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.75 13.77 13.77 23.39 23.39 23.39 28.39 28.98
34.71 34.71 34.73 43.44 52.13 52.13 52.33 63.03 66.32 66.32
150.44 150.44 152.71 152.71 153.08 153.43 153.45 153.45 163.45
27 2 -16.52 -5.78 -5.76 -5.76 -2.44 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.73 13.75 13.76 23.38 23.39 23.39 28.39 28.99
34.70 34.71 34.73 43.34 52.01 52.09 52.33 61.24 65.04 65.92
150.46 150.52 152.72 152.83 153.23 153.43 153.45 153.46 163.45
28 2 -16.50 -5.88 -5.78 -5.77 -2.31 8.20 8.26 8.27 8.27 8.45
8.46 8.47 13.20 13.39 13.46 23.30 23.36 23.36 28.43 28.99
34.34 34.62 34.71 38.81 45.30 49.16 49.43 51.43 52.50 60.82
150.55 151.71 152.86 153.41 153.50 153.59 154.29 154.51 163.40
29 2 -16.48 -6.06 -5.81 -5.79 -2.09 8.20 8.23 8.25 8.26 8.42
8.45 8.46 12.12 12.73 12.73 23.07 23.20 23.28 27.67 28.50
29.61 31.88 34.45 34.65 35.50 44.24 46.36 50.41 52.27 57.04
150.62 152.43 153.27 153.38 153.63 154.44 154.95 155.22 163.30
30 2 -16.44 -6.28 -5.86 -5.82 -1.79 8.10 8.15 8.23 8.26 8.37
8.44 8.46 10.77 11.38 11.87 21.14 23.01 23.11 24.42 25.26
28.58 30.22 34.17 34.50 34.93 39.54 46.15 49.36 52.03 54.98
150.73 152.58 153.33 153.41 153.81 154.96 155.62 156.26 163.12
31 2 -16.39 -6.53 -5.92 -5.86 -1.45 7.76 7.89 8.21 8.27 8.31
8.42 8.44 9.61 9.92 10.98 18.80 22.82 22.82 23.25 24.26
28.67 30.47 33.68 34.23 34.69 36.97 45.90 48.88 51.74 53.45
150.86 152.66 153.26 153.48 154.01 154.69 155.87 158.28 162.88
32 2 -16.34 -6.77 -5.99 -5.91 -1.08 6.85 7.36 8.16 8.27 8.28
8.39 8.42 8.93 9.28 10.20 17.69 22.45 22.66 22.85 24.31
28.76 30.87 33.10 33.90 34.42 36.05 45.30 49.40 51.44 52.20
151.04 152.73 153.18 153.51 154.08 154.43 156.10 160.34 162.57
33 2 -16.27 -7.01 -6.06 -5.98 -0.69 5.73 6.81 8.09 8.22 8.29
8.33 8.39 8.75 9.03 9.62 17.14 22.05 22.35 23.21 24.49
28.82 31.30 32.78 33.56 34.09 35.74 44.79 50.55 51.26 51.34
151.26 152.79 153.08 153.52 153.68 154.58 156.35 162.18 162.35
34 2 -16.21 -7.22 -6.14 -6.05 -0.29 4.84 6.32 7.97 8.18 8.26
8.30 8.37 8.71 8.88 9.26 16.81 21.67 22.08 23.79 24.76
28.86 31.71 32.70 33.23 33.70 35.57 44.63 50.62 50.75 52.99
151.53 152.84 152.99 153.20 153.52 154.80 156.68 161.72 164.22
35 2 -16.14 -7.41 -6.21 -6.14 0.11 4.19 5.89 7.81 8.13 8.19
8.31 8.34 8.69 8.77 9.07 16.59 21.32 21.83 24.32 25.09
28.87 32.07 32.56 33.06 33.29 35.37 44.82 50.30 50.79 55.32
151.86 152.76 152.79 152.98 153.51 155.00 157.06 161.17 165.88
36 2 -16.08 -7.56 -6.27 -6.23 0.50 3.72 5.51 7.65 8.08 8.13
8.31 8.32 8.66 8.70 8.99 16.43 21.02 21.59 24.65 25.48
28.87 32.23 32.37 32.89 33.06 35.12 45.19 49.97 51.43 56.85
152.23 152.42 152.66 153.03 153.50 155.16 157.36 160.56 167.27
37 2 -16.02 -7.66 -6.33 -6.32 0.88 3.41 5.17 7.52 8.03 8.07
8.28 8.33 8.58 8.69 8.95 16.31 20.76 21.35 24.69 25.91
28.88 31.83 32.53 32.59 33.01 34.86 45.47 49.61 52.62 55.94
152.18 152.51 152.64 153.09 153.50 155.25 157.28 159.89 168.33
38 2 -15.98 -7.73 -6.43 -6.36 1.25 3.21 4.85 7.44 8.00 8.02
8.25 8.35 8.50 8.68 8.95 16.24 20.56 21.06 24.42 26.40
28.91 31.42 32.24 32.73 32.80 34.68 44.94 49.18 52.53 54.24
152.08 152.35 153.04 153.15 153.51 155.27 156.63 159.22 169.03
39 2 -15.94 -7.75 -6.53 -6.38 1.60 3.11 4.55 7.40 7.97 8.00
8.21 8.36 8.44 8.68 8.95 16.22 20.44 20.62 23.89 26.96
28.93 31.02 31.99 32.44 32.81 34.65 41.59 48.65 50.32 56.16
152.10 152.18 153.20 153.42 153.55 155.21 155.68 158.52 169.33
40 2 -15.91 -7.73 -6.62 -6.40 1.93 3.08 4.26 7.39 7.93 8.01
8.18 8.37 8.38 8.67 8.97 16.28 19.82 20.41 23.29 27.60
28.93 30.63 31.78 32.01 32.84 34.74 36.82 48.36 50.05 58.23
152.00 152.23 153.25 153.63 153.75 154.78 155.06 157.78 169.21
41 2 -15.89 -7.67 -6.71 -6.40 2.24 3.11 3.95 7.41 7.91 8.05
8.15 8.32 8.40 8.65 9.01 16.44 18.59 20.52 22.89 28.30
28.89 30.27 31.56 31.58 32.81 33.47 34.91 48.12 50.29 60.36
151.82 152.44 153.29 153.73 153.80 154.33 154.80 157.01 168.67
42 2 -15.89 -7.56 -6.80 -6.39 2.54 3.18 3.63 7.43 7.92 8.10
8.12 8.28 8.42 8.64 9.06 16.72 17.28 20.78 22.72 28.76
29.07 29.93 30.86 31.19 32.11 32.80 35.18 47.89 50.67 62.45
151.64 152.70 153.32 153.33 153.85 154.46 154.53 156.26 167.70
43 2 -15.89 -7.42 -6.88 -6.37 2.88 3.20 3.36 7.44 7.97 8.09
8.16 8.25 8.44 8.63 9.13 16.30 17.17 21.24 22.70 28.51
29.62 29.93 30.06 30.86 31.98 32.75 35.58 47.68 51.02 64.47
151.46 152.83 153.01 153.36 153.97 154.04 154.74 155.58 166.36
44 2 -15.90 -7.25 -6.94 -6.34 2.87 3.27 3.45 7.43 8.05 8.07
8.21 8.26 8.47 8.61 9.23 15.79 17.81 21.90 22.77 28.19
29.34 29.67 30.60 30.91 32.07 32.70 36.16 47.52 51.31 66.38
151.30 152.47 153.18 153.38 153.62 154.08 154.57 155.30 164.69
45 2 -15.92 -7.08 -6.99 -6.32 2.49 3.52 3.88 7.40 8.04 8.15
8.24 8.30 8.49 8.60 9.37 15.77 18.64 22.76 22.89 27.92
29.10 29.51 30.40 31.98 32.30 32.72 37.04 47.41 51.53 68.16
151.14 152.14 152.90 153.40 153.60 154.03 154.14 155.43 162.81
46 2 -15.94 -7.07 -6.84 -6.28 2.12 3.64 4.65 7.37 8.02 8.23
8.27 8.38 8.51 8.58 9.54 16.30 19.65 23.08 23.75 27.77
28.89 29.43 30.27 32.49 32.58 33.70 38.36 47.37 51.68 69.81
151.00 151.84 152.39 153.41 153.51 153.73 154.12 155.58 160.82
47 2 -15.96 -7.11 -6.65 -6.26 1.78 3.74 5.61 7.34 8.00 8.29
8.31 8.52 8.55 8.57 9.72 17.62 20.75 23.39 24.75 27.75
28.72 29.40 30.20 32.52 33.12 35.56 40.29 47.37 51.82 71.28
150.89 151.57 151.87 153.10 153.42 153.79 154.00 155.68 158.88
48 2 -15.98 -7.15 -6.47 -6.23 1.48 3.81 6.51 7.32 7.99 8.33
8.34 8.53 8.56 8.95 9.89 19.88 21.84 24.17 25.60 28.00
28.59 29.40 30.17 32.52 34.60 37.91 42.82 47.40 52.12 72.54
150.79 151.31 151.41 152.79 153.43 153.75 153.77 155.71 157.14
49 2 -15.99 -7.17 -6.32 -6.21 1.25 3.87 7.03 7.30 7.98 8.36
8.36 8.54 8.55 9.53 10.02 21.53 22.78 25.79 26.20 28.49
28.91 29.41 30.17 32.51 39.80 40.55 45.63 47.45 53.42 73.53
150.73 150.99 151.13 152.59 153.39 153.51 153.64 155.61 155.75
50 2 -16.00 -7.19 -6.23 -6.20 1.11 3.90 7.23 7.29 7.97 8.37
8.37 8.54 8.55 9.98 10.11 22.04 23.29 26.52 26.54 28.44
29.40 29.91 30.18 32.51 42.63 47.45 47.52 47.93 62.62 74.17
150.69 150.75 150.93 152.47 153.17 153.46 153.51 154.85 155.25
51 2 -16.00 -7.20 -6.20 -6.20 1.06 3.91 7.29 7.29 7.97 8.37
8.37 8.54 8.55 10.14 10.14 22.16 23.45 26.65 26.65 28.42
29.40 30.19 30.19 32.51 43.49 47.51 48.83 48.83 74.40 74.40
150.67 150.67 150.79 152.43 153.06 153.46 153.46 154.53 154.88
52 2 -16.00 -7.19 -6.20 -6.20 1.07 3.91 7.28 7.29 7.97 8.37
8.37 8.54 8.55 10.13 10.13 22.15 23.43 26.63 26.64 28.42
29.40 30.16 30.19 32.51 43.38 47.50 48.70 48.72 72.59 74.24
150.67 150.69 150.82 152.44 153.08 153.46 153.47 154.57 154.95
53 2 -16.00 -7.19 -6.21 -6.20 1.08 3.90 7.26 7.28 7.97 8.37
8.37 8.54 8.55 10.09 10.09 22.10 23.37 26.57 26.61 28.43
29.40 30.06 30.18 32.51 43.05 47.50 48.23 48.41 67.90 73.76
150.67 150.72 150.88 152.45 153.12 153.45 153.49 154.64 155.20
54 2 -16.00 -7.19 -6.22 -6.21 1.12 3.90 7.24 7.28 7.97 8.36
8.37 8.54 8.55 10.03 10.04 22.04 23.27 26.44 26.57 28.44
29.40 29.89 30.17 32.51 42.53 47.19 47.48 47.91 62.14 73.00
150.67 150.78 150.95 152.47 153.16 153.45 153.53 154.70 155.63
55 2 -15.99 -7.18 -6.25 -6.22 1.16 3.89 7.19 7.28 7.98 8.36
8.37 8.54 8.55 9.94 9.97 21.94 23.13 26.21 26.50 28.46
29.39 29.63 30.16 32.51 41.86 45.12 47.23 47.49 57.30 71.99
150.68 150.86 151.03 152.50 153.22 153.45 153.57 154.77 156.22
56 2 -15.99 -7.18 -6.27 -6.23 1.21 3.88 7.13 7.27 7.98 8.35
8.37 8.54 8.55 9.82 9.88 21.81 22.95 25.76 26.41 28.48
29.28 29.39 30.15 32.51 41.06 41.97 46.44 47.47 54.45 70.79
150.68 150.96 151.10 152.53 153.27 153.44 153.63 154.85 156.91
57 2 -15.99 -7.17 -6.31 -6.24 1.28 3.86 7.05 7.27 7.98 8.34
8.37 8.54 8.55 9.68 9.77 21.66 22.73 24.96 26.31 28.51
28.90 29.38 30.13 32.51 38.77 40.19 45.56 47.45 53.04 69.45
150.69 151.07 151.17 152.56 153.32 153.43 153.68 154.94 157.68
58 2 -15.98 -7.16 -6.34 -6.26 1.35 3.85 6.93 7.26 7.98 8.33
8.37 8.54 8.55 9.52 9.65 21.47 22.48 23.71 26.20 28.55
28.58 29.37 30.11 32.51 36.37 39.28 44.64 47.44 52.28 68.01
150.70 151.20 151.25 152.59 153.36 153.43 153.74 155.03 158.49
59 2 -15.98 -7.15 -6.38 -6.28 1.44 3.83 6.78 7.24 7.99 8.31
8.36 8.54 8.55 9.34 9.52 21.25 22.19 22.20 26.07 28.37
28.60 29.36 30.09 32.51 34.83 38.37 43.69 47.43 51.80 66.53
150.71 151.33 151.34 152.62 153.39 153.45 153.79 155.12 159.32
60 2 -15.97 -7.14 -6.43 -6.30 1.53 3.81 6.59 7.22 7.99 8.30
8.36 8.54 8.55 9.15 9.39 20.67 21.00 21.89 25.93 28.26
28.65 29.35 30.06 32.51 33.88 37.48 42.77 47.42 51.46 65.05
150.72 151.41 151.49 152.65 153.38 153.50 153.83 155.22 160.14
61 2 -15.97 -7.13 -6.47 -6.33 1.63 3.78 6.35 7.20 7.99 8.28
8.35 8.54 8.55 8.98 9.25 19.34 20.71 21.56 25.78 28.20
28.71 29.34 30.04 32.51 33.27 36.63 41.88 47.42 51.18 63.60
150.73 151.49 151.64 152.68 153.38 153.55 153.87 155.31 160.92
62 2 -15.96 -7.12 -6.52 -6.35 1.74 3.76 6.07 7.17 8.00 8.25
8.34 8.54 8.55 8.83 9.12 18.27 20.39 21.21 25.64 28.19
28.77 29.33 30.01 32.51 32.85 35.85 41.05 47.42 50.93 62.21
150.74 151.58 151.80 152.70 153.37 153.60 153.89 155.40 161.67
63 2 -15.96 -7.10 -6.56 -6.38 1.85 3.73 5.76 7.13 8.00 8.22
8.33 8.54 8.55 8.72 9.00 17.44 20.05 20.86 25.49 28.21
28.85 29.32 29.98 32.48 32.57 35.12 40.28 47.43 50.70 60.89
150.75 151.67 151.96 152.72 153.35 153.65 153.90 155.49 162.37
64 2 -15.95 -7.09 -6.61 -6.41 1.97 3.71 5.45 7.08 8.01 8.19
8.31 8.54 8.55 8.63 8.88 16.81 19.68 20.50 25.36 28.25
28.93 29.31 29.95 32.28 32.52 34.47 39.59 47.44 50.49 59.67
150.77 151.77 152.11 152.75 153.34 153.70 153.91 155.57 163.01
65 2 -15.95 -7.07 -6.66 -6.44 2.09 3.68 5.14 7.02 8.01 8.16
8.28 8.54 8.54 8.58 8.79 16.35 19.30 20.15 25.23 28.31
29.01 29.31 29.92 32.08 32.52 33.87 38.96 47.47 50.28 58.55
150.78 151.86 152.26 152.77 153.33 153.75 153.90 155.64 163.59
66 2 -15.94 -7.05 -6.70 -6.48 2.21 3.65 4.85 6.94 8.02 8.12
8.25 8.53 8.54 8.56 8.70 16.02 18.92 19.80 25.12 28.39
29.10 29.30 29.88 31.90 32.51 33.34 38.41 47.50 50.08 57.54
150.79 151.96 152.39 152.80 153.32 153.79 153.89 155.71 164.11
67 2 -15.93 -7.03 -6.74 -6.51 2.33 3.62 4.60 6.85 8.02 8.09
8.22 8.52 8.54 8.55 8.63 15.79 18.54 19.47 25.02 28.47
29.18 29.31 29.85 31.74 32.51 32.86 37.93 47.55 49.88 56.64
150.80 152.07 152.50 152.84 153.31 153.83 153.87 155.77 164.58
68 2 -15.93 -7.01 -6.78 -6.54 2.44 3.60 4.37 6.76 8.03 8.06
8.19 8.51 8.54 8.55 8.58 15.64 18.17 19.15 24.93 28.57
29.25 29.32 29.82 31.59 32.43 32.51 37.52 47.61 49.68 55.84
150.81 152.17 152.59 152.88 153.30 153.84 153.86 155.82 164.98
69 2 -15.93 -6.99 -6.81 -6.58 2.56 3.58 4.18 6.66 8.03 8.04
8.17 8.50 8.53 8.54 8.55 15.56 17.81 18.85 24.86 28.68
29.29 29.37 29.79 31.45 32.05 32.51 37.16 47.67 49.49 55.16
150.82 152.27 152.65 152.95 153.29 153.82 153.89 155.86 165.33
70 2 -15.92 -6.97 -6.83 -6.61 2.66 3.56 4.01 6.56 8.01 8.04
8.15 8.50 8.50 8.53 8.55 15.53 17.48 18.59 24.80 28.80
29.31 29.43 29.77 31.32 31.71 32.51 36.87 47.75 49.31 54.58
150.83 152.38 152.68 153.01 153.28 153.80 153.91 155.90 165.62
71 2 -15.92 -6.95 -6.85 -6.65 2.76 3.54 3.88 6.47 8.00 8.04
8.13 8.48 8.50 8.53 8.55 15.54 17.16 18.36 24.75 28.92
29.32 29.47 29.77 31.20 31.42 32.51 36.63 47.84 49.12 54.10
150.84 152.48 152.70 153.05 153.27 153.79 153.92 155.93 165.86
72 2 -15.91 -6.94 -6.86 -6.68 2.84 3.53 3.77 6.38 7.99 8.05
8.11 8.46 8.50 8.53 8.55 15.59 16.87 18.17 24.71 29.06
29.34 29.48 29.79 31.08 31.18 32.51 36.43 47.94 48.95 53.73
150.85 152.58 152.71 153.07 153.26 153.79 153.92 155.96 166.06
73 2 -15.91 -6.94 -6.85 -6.72 2.91 3.52 3.69 6.32 7.98 8.06
8.10 8.44 8.50 8.52 8.55 15.68 16.61 18.03 24.69 29.19
29.36 29.46 29.80 30.98 30.99 32.51 36.29 48.06 48.78 53.45
150.85 152.67 152.72 153.06 153.26 153.80 153.91 155.98 166.20
74 2 -15.91 -6.94 -6.83 -6.75 2.95 3.53 3.62 6.27 7.97 8.06
8.09 8.43 8.51 8.52 8.55 15.80 16.37 17.93 24.67 29.33
29.38 29.43 29.80 30.87 30.89 32.51 36.20 48.18 48.62 53.26
150.86 152.72 152.76 153.03 153.25 153.82 153.90 155.99 166.29
75 2 -15.91 -6.94 -6.80 -6.78 2.98 3.54 3.58 6.24 7.97 8.07
8.08 8.43 8.51 8.52 8.55 15.96 16.16 17.87 24.66 29.38
29.40 29.46 29.77 30.82 30.83 32.51 36.15 48.32 48.46 53.17
150.86 152.72 152.85 152.98 153.25 153.85 153.87 156.00 166.34
76 2 -15.91 -6.94 -6.81 -6.78 2.98 3.55 3.57 6.24 7.97 8.07
8.08 8.43 8.51 8.51 8.55 15.97 16.14 17.86 24.66 29.31
29.41 29.56 29.72 30.81 30.83 32.51 36.15 48.32 48.46 53.17
150.86 152.71 152.92 152.93 153.25 153.85 153.88 156.00 166.34
77 2 -15.91 -6.95 -6.80 -6.79 2.98 3.55 3.57 6.24 7.97 8.07
8.08 8.43 8.51 8.51 8.55 15.98 16.13 17.87 24.66 29.34
29.40 29.47 29.79 30.82 30.83 32.51 36.15 48.34 48.45 53.16
150.86 152.71 152.86 152.99 153.25 153.85 153.87 156.00 166.34
78 2 -15.91 -7.00 -6.79 -6.75 2.98 3.51 3.59 6.28 7.97 8.08
8.09 8.43 8.50 8.51 8.55 15.97 16.11 17.97 24.64 29.06
29.37 29.50 30.07 30.80 30.85 32.52 36.12 48.32 48.53 53.20
150.88 152.59 152.89 153.14 153.25 153.86 153.90 155.98 166.36
79 2 -15.91 -7.06 -6.79 -6.70 2.99 3.43 3.62 6.34 7.96 8.09
8.10 8.43 8.49 8.50 8.57 15.94 16.12 18.14 24.60 28.78
29.33 29.53 30.37 30.76 30.90 32.54 36.08 48.20 48.77 53.28
150.94 152.49 152.95 153.22 153.33 153.87 154.01 155.96 166.37
80 2 -15.91 -7.13 -6.78 -6.65 3.00 3.32 3.68 6.42 7.96 8.09
8.12 8.43 8.48 8.50 8.58 15.89 16.15 18.38 24.55 28.51
29.27 29.57 30.65 30.71 30.97 32.58 36.01 48.02 49.13 53.40
151.01 152.41 153.02 153.22 153.45 153.88 154.20 155.92 166.38
81 2 -15.90 -7.21 -6.77 -6.61 3.00 3.20 3.76 6.50 7.96 8.11
8.15 8.43 8.47 8.49 8.59 15.84 16.19 18.65 24.47 28.27
29.21 29.61 30.60 30.91 31.10 32.63 35.94 47.79 49.57 53.57
151.11 152.34 153.10 153.21 153.53 153.89 154.50 155.87 166.37
82 2 -15.90 -7.29 -6.75 -6.57 2.98 3.10 3.85 6.58 7.95 8.12
8.17 8.42 8.46 8.48 8.61 15.79 16.25 18.95 24.38 28.05
29.14 29.66 30.50 31.07 31.31 32.72 35.84 47.52 50.09 53.80
151.22 152.30 153.14 153.25 153.57 153.91 154.87 155.81 166.31
83 2 -15.90 -7.38 -6.74 -6.54 2.85 3.09 3.95 6.66 7.95 8.13
8.20 8.40 8.45 8.49 8.63 15.76 16.31 19.27 24.28 27.85
29.07 29.74 30.36 31.19 31.53 32.84 35.74 47.20 50.64 54.09
151.35 152.26 153.11 153.34 153.60 153.94 155.29 155.74 166.17
84 2 -15.90 -7.46 -6.72 -6.51 2.69 3.12 4.07 6.71 7.94 8.15
8.21 8.38 8.46 8.49 8.66 15.76 16.37 19.60 24.17 27.70
29.01 29.83 30.21 31.32 31.73 33.02 35.64 46.85 51.20 54.45
151.49 152.23 153.08 153.44 153.63 153.98 155.65 155.78 165.94
85 2 -15.89 -7.54 -6.70 -6.48 2.53 3.16 4.20 6.75 7.94 8.17
8.22 8.36 8.46 8.50 8.70 15.78 16.44 19.91 24.05 27.58
28.94 29.90 30.09 31.45 31.88 33.26 35.53 46.47 51.74 54.88
151.63 152.21 153.03 153.51 153.65 154.03 155.59 156.24 165.57
86 2 -15.89 -7.62 -6.67 -6.46 2.36 3.21 4.34 6.77 7.93 8.19
8.22 8.33 8.47 8.52 8.75 15.82 16.52 20.21 23.93 27.51
28.88 29.77 30.18 31.59 32.00 33.56 35.43 46.07 52.25 55.37
151.77 152.19 152.98 153.56 153.68 154.10 155.52 156.73 165.05
87 2 -15.88 -7.70 -6.65 -6.44 2.20 3.26 4.49 6.77 7.93 8.20
8.21 8.31 8.47 8.53 8.81 15.90 16.61 20.47 23.81 27.48
28.81 29.56 30.38 31.73 32.11 33.93 35.34 45.66 52.73 55.89
151.89 152.16 152.93 153.59 153.71 154.17 155.45 157.23 164.36
88 2 -15.88 -7.78 -6.62 -6.43 2.04 3.32 4.65 6.75 7.92 8.18
8.21 8.30 8.48 8.55 8.88 16.01 16.73 20.70 23.70 27.47
28.75 29.34 30.65 31.86 32.20 34.40 35.25 45.24 53.19 56.43
152.00 152.13 152.88 153.60 153.74 154.25 155.39 157.72 163.52
89 2 -15.88 -7.85 -6.59 -6.41 1.88 3.39 4.82 6.71 7.91 8.16
8.20 8.31 8.48 8.58 8.94 16.14 16.89 20.88 23.60 27.45
28.68 29.13 30.99 32.00 32.28 34.99 35.18 44.83 53.63 56.95
152.07 152.12 152.83 153.60 153.76 154.33 155.34 158.19 162.53
90 2 -15.87 -7.92 -6.57 -6.40 1.74 3.46 4.99 6.66 7.91 8.14
8.17 8.34 8.47 8.61 8.99 16.31 17.10 21.01 23.51 27.36
28.61 28.99 31.41 32.13 32.35 35.12 35.74 44.45 54.09 57.44
152.03 152.18 152.78 153.59 153.77 154.40 155.30 158.64 161.43
91 2 -15.87 -7.98 -6.54 -6.40 1.60 3.54 5.15 6.60 7.90 8.11
8.15 8.37 8.47 8.65 9.04 16.50 17.38 21.11 23.44 27.17
28.53 28.94 31.92 32.28 32.41 35.07 36.67 44.09 54.56 57.89
151.96 152.24 152.73 153.58 153.75 154.47 155.26 159.06 160.27
92 2 -15.87 -8.04 -6.51 -6.39 1.46 3.63 5.32 6.53 7.90 8.08
8.13 8.40 8.46 8.71 9.08 16.71 17.75 21.18 23.38 26.88
28.46 28.96 32.26 32.46 32.74 35.05 37.79 43.79 55.05 58.30
151.89 152.28 152.68 153.56 153.71 154.51 155.23 159.05 159.47
93 2 -15.86 -8.09 -6.49 -6.39 1.34 3.71 5.47 6.46 7.89 8.04
8.11 8.42 8.46 8.78 9.11 16.94 18.22 21.24 23.34 26.51
28.38 29.02 32.38 32.51 33.59 35.04 39.10 43.58 55.57 58.69
151.81 152.31 152.63 153.53 153.64 154.53 155.21 157.93 159.79
94 2 -15.86 -8.14 -6.47 -6.38 1.23 3.80 5.61 6.38 7.88 8.00
8.09 8.44 8.45 8.85 9.14 17.17 18.79 21.29 23.31 26.10
28.30 29.09 32.46 32.55 34.62 35.14 40.56 43.51 56.12 59.08
151.73 152.33 152.56 153.48 153.55 154.51 155.19 156.89 160.07
95 2 -15.86 -8.18 -6.44 -6.38 1.14 3.88 5.73 6.30 7.88 7.97
8.08 8.45 8.45 8.93 9.16 17.39 19.46 21.36 23.32 25.68
28.20 29.17 32.52 32.58 34.95 36.21 42.09 43.72 56.67 59.53
151.65 152.33 152.48 153.35 153.48 154.40 155.17 156.06 160.30
96 2 -15.85 -8.21 -6.43 -6.38 1.05 3.96 5.83 6.23 7.87 7.94
8.07 8.44 8.46 9.01 9.18 17.59 20.15 21.44 23.35 25.25
28.11 29.23 32.56 32.60 34.99 37.67 43.56 44.59 57.18 60.07
151.58 152.30 152.37 153.13 153.44 154.15 155.14 155.54 160.47
97 2 -15.85 -8.23 -6.41 -6.38 0.98 4.04 5.92 6.17 7.87 7.91
8.06 8.44 8.47 9.08 9.19 17.77 20.81 21.54 23.42 24.84
28.01 29.28 32.60 32.62 35.01 38.85 44.85 46.64 57.60 60.74
151.51 152.20 152.23 152.85 153.39 153.84 155.12 155.30 160.57
98 2 -15.85 -8.25 -6.40 -6.38 0.92 4.10 5.98 6.12 7.87 7.89
8.06 8.44 8.48 9.14 9.20 17.91 21.33 21.67 23.53 24.47
27.91 29.32 32.63 32.64 35.02 39.49 45.96 49.90 57.91 61.51
151.46 152.00 152.02 152.64 153.35 153.59 155.10 155.21 160.61
99 2 -15.85 -8.26 -6.39 -6.38 0.88 4.15 6.02 6.08 7.87 7.88
8.05 8.43 8.48 9.18 9.21 18.01 21.69 21.80 23.67 24.15
27.83 29.34 32.64 32.65 35.04 39.77 46.79 53.74 58.10 62.24
151.42 151.74 151.76 152.55 153.32 153.43 155.09 155.16 160.61
100 2 -15.85 -8.27 -6.38 -6.38 0.86 4.18 6.04 6.06 7.86 7.87
8.05 8.43 8.49 9.20 9.21 18.08 21.89 21.91 23.79 23.93
27.78 29.36 32.65 32.66 35.04 39.88 47.29 56.95 58.21 62.75
151.39 151.54 151.55 152.51 153.30 153.33 155.09 155.12 160.58
101 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.10 21.95 21.95 23.84 23.84
27.76 29.36 32.66 32.66 35.05 39.90 47.45 58.23 58.23 62.93
151.37 151.46 151.46 152.50 153.29 153.29 155.10 155.10 160.57
102 2 -15.85 -8.27 -6.38 -6.38 0.85 4.18 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.09 21.93 21.93 23.83 23.87
27.78 29.36 32.65 32.65 35.05 39.94 47.37 57.89 58.29 62.89
151.37 151.49 151.49 152.50 153.29 153.30 155.09 155.10 160.57
103 2 -15.85 -8.27 -6.38 -6.38 0.86 4.17 6.04 6.06 7.86 7.87
8.05 8.43 8.49 9.20 9.21 18.07 21.87 21.89 23.77 23.97
27.80 29.35 32.65 32.65 35.04 39.90 47.21 56.57 58.31 62.70
151.39 151.57 151.57 152.51 153.31 153.33 155.09 155.11 160.58
104 2 -15.85 -8.26 -6.38 -6.38 0.88 4.16 6.02 6.08 7.86 7.88
8.05 8.43 8.48 9.19 9.21 18.03 21.78 21.81 23.66 24.13
27.81 29.35 32.65 32.65 35.04 39.77 46.96 54.55 58.27 62.43
151.40 151.69 151.70 152.53 153.34 153.37 155.09 155.17 160.60
105 2 -15.85 -8.25 -6.39 -6.38 0.89 4.13 6.00 6.11 7.86 7.89
8.06 8.43 8.48 9.17 9.20 17.98 21.68 21.70 23.52 24.35
27.81 29.35 32.65 32.65 35.03 39.52 46.58 52.30 58.19 62.11
151.42 151.83 151.86 152.56 153.39 153.42 155.08 155.27 160.62
106 2 -15.85 -8.24 -6.39 -6.38 0.91 4.10 5.96 6.15 7.87 7.90
8.07 8.44 8.48 9.15 9.19 17.90 21.55 21.57 23.37 24.60
27.81 29.35 32.64 32.65 35.02 39.09 46.05 50.27 58.07 61.75
151.44 151.97 152.03 152.58 153.47 153.47 155.08 155.44 160.62
107 2 -15.86 -8.23 -6.39 -6.38 0.94 4.06 5.92 6.19 7.87 7.91
8.08 8.44 8.48 9.12 9.19 17.78 21.35 21.46 23.23 24.90
27.81 29.35 32.64 32.66 35.01 38.46 45.35 48.80 57.92 61.36
151.47 152.09 152.20 152.61 153.53 153.57 155.08 155.70 160.60
108 2 -15.86 -8.21 -6.39 -6.38 0.97 4.02 5.87 6.25 7.87 7.92
8.10 8.44 8.47 9.09 9.18 17.63 21.13 21.35 23.12 25.22
27.80 29.35 32.63 32.66 35.00 37.65 44.64 47.86 57.73 60.93
151.50 152.19 152.38 152.64 153.60 153.67 155.09 156.08 160.56
109 2 -15.87 -8.19 -6.40 -6.38 1.00 3.97 5.81 6.31 7.87 7.93
8.12 8.44 8.47 9.05 9.17 17.43 20.91 21.25 23.04 25.57
27.79 29.34 32.63 32.66 34.98 36.77 44.08 47.23 57.53 60.47
151.53 152.27 152.55 152.65 153.67 153.75 155.09 156.58 160.50
110 2 -15.87 -8.16 -6.40 -6.38 1.03 3.92 5.73 6.38 7.87 7.94
8.14 8.45 8.46 9.00 9.15 17.20 20.72 21.15 22.99 25.95
27.78 29.33 32.62 32.66 34.97 35.92 43.70 46.75 57.32 59.97
151.57 152.32 152.66 152.71 153.75 153.82 155.11 157.21 160.43
111 2 -15.88 -8.14 -6.41 -6.38 1.07 3.86 5.64 6.45 7.87 7.95
8.16 8.45 8.45 8.96 9.14 16.96 20.58 21.06 22.96 26.34
27.77 29.32 32.62 32.66 34.95 35.19 43.44 46.37 57.10 59.45
151.61 152.36 152.67 152.85 153.84 153.86 155.12 157.94 160.33
112 2 -15.88 -8.11 -6.41 -6.38 1.11 3.81 5.55 6.53 7.88 7.96
8.19 8.45 8.45 8.91 9.13 16.72 20.49 20.98 22.95 26.75
27.75 29.29 32.61 32.66 34.59 34.93 43.26 46.04 56.89 58.90
151.65 152.39 152.69 152.97 153.88 153.94 155.15 158.77 160.22
113 2 -15.89 -8.07 -6.42 -6.38 1.15 3.75 5.45 6.61 7.88 7.97
8.22 8.44 8.46 8.86 9.11 16.51 20.44 20.90 22.96 27.18
27.73 29.27 32.61 32.64 34.11 34.91 43.12 45.79 56.69 58.33
151.69 152.40 152.70 153.07 153.88 154.05 155.18 159.66 160.10
114 2 -15.89 -8.04 -6.43 -6.38 1.19 3.68 5.34 6.69 7.88 7.97
8.24 8.43 8.46 8.82 9.09 16.33 20.42 20.83 22.99 27.61
27.71 29.23 32.60 32.62 33.75 34.89 42.99 45.61 56.50 57.73
151.73 152.40 152.73 153.15 153.88 154.17 155.22 159.97 160.62
115 2 -15.90 -8.01 -6.44 -6.38 1.23 3.62 5.23 6.78 7.89 7.97
8.27 8.41 8.47 8.78 9.08 16.20 20.42 20.76 23.03 27.67
28.04 29.20 32.58 32.59 33.48 34.86 42.86 45.52 56.35 57.11
151.78 152.38 152.77 153.22 153.86 154.29 155.27 159.83 161.61
116 2 -15.91 -7.97 -6.45 -6.38 1.27 3.56 5.13 6.86 7.89 7.98
8.29 8.40 8.47 8.75 9.06 16.11 20.44 20.71 23.09 27.63
28.46 29.16 32.53 32.59 33.29 34.84 42.72 45.51 56.22 56.47
151.82 152.36 152.81 153.27 153.84 154.40 155.33 159.68 162.62
117 2 -15.91 -7.94 -6.46 -6.38 1.32 3.49 5.03 6.94 7.90 7.98
8.30 8.38 8.47 8.72 9.04 16.06 20.47 20.65 23.16 27.58
28.88 29.12 32.47 32.58 33.15 34.81 42.57 45.60 55.82 56.12
151.87 152.34 152.85 153.31 153.82 154.52 155.39 159.52 163.64
118 2 -15.92 -7.91 -6.47 -6.38 1.36 3.43 4.93 7.03 7.90 7.99
8.32 8.37 8.47 8.70 9.03 16.04 20.50 20.61 23.25 27.51
29.08 29.28 32.40 32.57 33.05 34.79 42.42 45.77 55.15 56.05
151.91 152.31 152.90 153.34 153.79 154.63 155.46 159.37 164.64
119 2 -15.92 -7.87 -6.48 -6.38 1.40 3.37 4.85 7.10 7.91 7.99
8.33 8.34 8.47 8.69 9.01 16.04 20.53 20.57 23.35 27.43
29.04 29.65 32.32 32.55 32.98 34.76 42.29 46.01 54.46 56.00
151.95 152.29 152.95 153.36 153.75 154.74 155.52 159.21 165.60
120 2 -15.93 -7.84 -6.49 -6.38 1.44 3.31 4.77 7.17 7.92 7.99
8.32 8.34 8.46 8.68 9.00 16.07 20.53 20.56 23.45 27.35
29.01 29.99 32.25 32.54 32.92 34.74 42.17 46.33 53.76 55.98
151.98 152.26 153.00 153.37 153.72 154.84 155.58 159.06 166.51
121 2 -15.93 -7.82 -6.50 -6.38 1.48 3.25 4.71 7.24 7.93 7.99
8.30 8.35 8.46 8.67 8.98 16.10 20.50 20.59 23.57 27.25
28.98 30.30 32.18 32.53 32.88 34.71 42.07 46.70 53.06 55.98
152.02 152.24 153.05 153.38 153.68 154.94 155.63 158.92 167.33
122 2 -15.93 -7.80 -6.51 -6.38 1.51 3.20 4.66 7.30 7.94 7.99
8.28 8.35 8.45 8.67 8.97 16.14 20.48 20.61 23.68 27.15
28.96 30.56 32.12 32.51 32.85 34.69 41.99 47.14 52.36 55.99
152.05 152.22 153.09 153.39 153.64 155.03 155.67 158.80 168.03
123 2 -15.94 -7.78 -6.51 -6.38 1.54 3.16 4.62 7.34 7.95 7.99
8.25 8.36 8.45 8.67 8.96 16.17 20.46 20.63 23.78 27.06
28.95 30.78 32.06 32.49 32.83 34.67 41.93 47.62 51.67 56.01
152.07 152.21 153.14 153.39 153.61 155.11 155.70 158.69 168.61
124 2 -15.94 -7.76 -6.52 -6.38 1.57 3.13 4.59 7.38 7.96 8.00
8.23 8.36 8.44 8.68 8.96 16.20 20.45 20.64 23.87 26.99
28.93 30.94 32.03 32.48 32.82 34.66 41.89 48.13 51.01 56.03
152.09 152.19 153.17 153.40 153.58 155.17 155.72 158.61 169.04
125 2 -15.94 -7.75 -6.52 -6.38 1.58 3.11 4.57 7.40 7.97 8.00
8.22 8.36 8.44 8.68 8.95 16.22 20.44 20.65 23.92 26.93
28.93 31.04 32.00 32.47 32.81 34.65 41.86 48.63 50.43 56.04
152.10 152.19 153.20 153.40 153.55 155.21 155.74 158.56 169.31
126 2 -15.94 -7.75 -6.52 -6.38 1.58 3.11 4.56 7.40 7.98 8.00
8.21 8.36 8.44 8.68 8.95 16.23 20.44 20.65 23.94 26.92
28.93 31.07 31.99 32.46 32.81 34.65 41.85 48.89 50.13 56.05
152.10 152.19 153.21 153.40 153.55 155.22 155.74 158.55 169.40
127 2 -15.96 -7.74 -6.47 -6.37 1.41 3.15 4.71 7.42 8.00 8.00
8.23 8.35 8.47 8.68 8.95 16.23 20.49 20.89 24.23 26.62
28.91 31.27 32.11 32.66 32.77 34.65 43.90 49.06 51.01 55.07
152.08 152.27 153.18 153.21 153.52 155.27 156.23 158.90 169.29
128 2 -15.98 -7.73 -6.42 -6.36 1.23 3.21 4.87 7.45 8.01 8.03
8.24 8.34 8.51 8.68 8.94 16.25 20.57 21.08 24.48 26.35
28.90 31.47 32.24 32.72 32.82 34.69 45.07 49.24 52.64 54.15
152.09 152.36 153.01 153.15 153.51 155.28 156.69 159.24 169.08
129 2 -16.00 -7.70 -6.37 -6.34 1.05 3.30 5.02 7.49 8.02 8.05
8.26 8.34 8.54 8.69 8.95 16.28 20.66 21.23 24.65 26.09
28.89 31.68 32.39 32.66 32.94 34.76 45.49 49.41 53.31 54.53
152.13 152.44 152.82 153.13 153.50 155.28 157.06 159.58 168.77
130 2 -16.03 -7.66 -6.32 -6.32 0.86 3.42 5.19 7.54 8.04 8.08
8.28 8.33 8.58 8.69 8.95 16.32 20.77 21.36 24.75 25.84
28.88 31.88 32.55 32.57 33.01 34.87 45.54 49.58 52.57 56.03
152.20 152.52 152.61 153.10 153.50 155.26 157.31 159.92 168.37
131 2 -16.06 -7.61 -6.29 -6.27 0.67 3.56 5.35 7.60 8.06 8.11
8.29 8.32 8.63 8.69 8.97 16.38 20.89 21.48 24.77 25.61
28.87 32.09 32.47 32.72 33.04 35.00 45.43 49.75 51.94 56.79
152.30 152.41 152.60 153.07 153.50 155.22 157.40 160.26 167.88
132 2 -16.09 -7.55 -6.26 -6.23 0.48 3.74 5.53 7.67 8.08 8.14
8.31 8.32 8.67 8.69 8.99 16.44 21.03 21.60 24.70 25.40
28.87 32.30 32.35 32.90 33.04 35.14 45.26 49.93 51.44 56.79
152.21 152.43 152.67 153.04 153.50 155.16 157.36 160.59 167.29
133 2 -16.12 -7.48 -6.23 -6.18 0.28 3.96 5.72 7.74 8.10 8.17
8.31 8.32 8.69 8.72 9.02 16.52 21.18 21.72 24.56 25.21
28.87 32.21 32.50 33.01 33.10 35.27 45.07 50.10 51.08 56.17
152.02 152.60 152.74 153.01 153.51 155.09 157.22 160.90 166.63
134 2 -16.15 -7.40 -6.20 -6.13 0.08 4.22 5.91 7.83 8.13 8.20
8.31 8.34 8.69 8.77 9.08 16.60 21.34 21.84 24.35 25.03
28.87 32.05 32.70 32.96 33.30 35.39 44.90 50.27 50.88 55.17
151.84 152.79 152.80 152.98 153.51 155.00 157.04 161.20 165.89
135 2 -16.18 -7.31 -6.17 -6.09 -0.12 4.52 6.12 7.91 8.16 8.24
8.30 8.35 8.70 8.82 9.16 16.70 21.51 21.97 24.08 24.87
28.87 31.87 32.90 32.92 33.50 35.49 44.78 50.44 50.82 53.99
151.67 152.84 152.98 153.00 153.52 154.90 156.85 161.48 165.09
136 2 -16.21 -7.21 -6.13 -6.05 -0.32 4.89 6.34 7.98 8.18 8.28
8.30 8.36 8.71 8.88 9.27 16.82 21.69 22.10 23.78 24.72
28.86 31.68 32.89 33.09 33.71 35.57 44.74 50.62 50.92 52.81
151.52 152.85 153.00 153.23 153.52 154.80 156.66 161.74 164.22
137 2 -16.25 -7.10 -6.10 -6.01 -0.52 5.31 6.57 8.05 8.20 8.29
8.32 8.37 8.73 8.95 9.43 16.97 21.88 22.23 23.48 24.59
28.84 31.48 32.89 33.28 33.90 35.65 44.78 50.79 51.16 51.73
151.38 152.83 153.04 153.46 153.52 154.68 156.49 161.98 163.30
138 2 -16.28 -6.99 -6.06 -5.97 -0.71 5.80 6.83 8.10 8.23 8.29
8.35 8.39 8.76 9.03 9.65 17.15 22.07 22.37 23.20 24.48
28.82 31.27 32.95 33.46 34.09 35.74 44.92 50.80 50.97 51.52
151.25 152.80 153.09 153.52 153.70 154.57 156.34 162.20 162.33
139 2 -16.31 -6.88 -6.02 -5.94 -0.91 6.36 7.10 8.13 8.25 8.28
8.38 8.40 8.83 9.14 9.92 17.39 22.27 22.52 22.97 24.38
28.79 31.06 33.08 33.63 34.26 35.86 45.14 50.04 51.14 51.99
151.13 152.77 153.14 153.51 153.93 154.47 156.20 161.33 162.41
140 2 -16.34 -6.76 -5.99 -5.91 -1.10 6.94 7.37 8.16 8.27 8.28
8.41 8.41 8.96 9.29 10.25 17.72 22.47 22.69 22.84 24.31
28.75 30.84 33.31 33.80 34.41 36.06 45.43 49.48 51.31 52.55
151.03 152.74 153.19 153.50 154.09 154.43 156.08 160.30 162.59
141 2 -16.37 -6.63 -5.95 -5.88 -1.29 7.49 7.64 8.19 8.27 8.29
8.42 8.42 9.25 9.51 10.62 18.19 22.66 22.78 22.94 24.26
28.71 30.64 33.62 33.95 34.55 36.41 45.74 49.13 51.48 53.19
150.93 152.71 153.23 153.49 154.09 154.54 155.97 159.26 162.75
142 2 -16.39 -6.51 -5.92 -5.85 -1.47 7.86 7.87 8.21 8.27 8.32
8.43 8.44 9.81 9.85 11.04 18.89 22.83 22.83 23.31 24.25
28.67 30.45 33.95 34.09 34.67 37.05 45.99 49.03 51.64 53.90
150.85 152.69 153.27 153.47 154.00 154.71 155.86 158.22 162.90
143 2 -16.42 -6.38 -5.89 -5.83 -1.65 8.03 8.05 8.22 8.26 8.34
8.44 8.45 10.32 10.60 11.48 19.92 22.91 22.99 23.98 24.34
28.62 30.30 34.22 34.23 34.78 38.14 46.13 49.21 51.79 54.69
150.78 152.66 153.30 153.44 153.90 154.86 155.74 157.17 163.03
144 2 -16.44 -6.26 -5.86 -5.81 -1.82 8.13 8.14 8.24 8.26 8.37
8.44 8.45 10.91 11.45 11.94 21.35 23.01 23.12 24.72 25.12
28.58 30.22 34.34 34.42 34.90 39.78 46.19 49.60 51.94 55.57
150.71 152.64 153.33 153.40 153.80 154.97 155.60 156.15 163.14
145 2 -16.46 -6.15 -5.83 -5.80 -1.97 8.19 8.20 8.25 8.26 8.40
8.45 8.46 11.57 12.21 12.38 22.63 23.10 23.22 26.12 27.00
28.53 30.40 34.44 34.55 35.03 41.99 46.26 50.12 52.07 56.60
150.65 152.62 153.32 153.36 153.71 155.00 155.16 155.42 163.23
146 2 -16.48 -6.04 -5.81 -5.78 -2.11 8.20 8.23 8.26 8.26 8.43
8.45 8.46 12.23 12.79 12.80 23.14 23.19 23.29 28.27 28.49
29.86 32.12 34.53 34.62 35.29 44.63 46.45 50.68 52.19 57.91
150.60 152.60 153.15 153.38 153.62 154.28 154.93 155.19 163.31
147 2 -16.49 -5.95 -5.79 -5.77 -2.23 8.21 8.25 8.26 8.26 8.44
8.46 8.46 12.81 13.14 13.22 23.26 23.30 23.34 28.46 28.91
33.18 34.60 34.67 36.43 37.62 47.10 47.36 51.22 52.31 59.73
150.55 152.58 152.66 153.40 153.55 153.74 154.72 154.85 163.36
148 2 -16.50 -5.87 -5.78 -5.77 -2.33 8.20 8.26 8.27 8.27 8.45
8.46 8.47 13.26 13.43 13.51 23.32 23.36 23.37 28.43 29.00
34.39 34.66 34.70 40.20 45.80 49.51 49.68 51.69 52.49 62.24
150.50 151.86 152.57 153.42 153.49 153.55 154.30 154.36 163.41
149 2 -16.51 -5.81 -5.77 -5.76 -2.40 8.20 8.27 8.27 8.27 8.46
8.46 8.47 13.58 13.65 13.69 23.36 23.38 23.38 28.40 29.00
34.63 34.70 34.72 42.72 51.24 52.04 52.06 56.14 56.22 65.16
150.44 151.08 152.56 153.43 153.43 153.48 153.67 153.68 163.43
150 2 -16.52 -5.77 -5.76 -5.76 -2.45 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.76 13.78 13.79 23.39 23.39 23.39 28.39 28.98
34.71 34.72 34.73 43.48 52.08 52.27 52.31 64.62 64.82 67.60
150.35 150.50 152.56 152.91 152.92 153.43 153.45 153.45 163.45
151 2 -16.52 -5.76 -5.76 -5.76 -2.46 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.82 13.82 13.82 23.40 23.40 23.40 28.39 28.98
34.73 34.73 34.73 43.64 52.34 52.34 52.34 68.55 68.55 68.55
150.28 150.28 152.55 152.55 152.55 153.43 153.43 153.43 163.45
siesta: Eigenvalues (eV):
ik is eps
1 1 -15.99 -7.54 -6.33 -6.33 -4.67 -4.61 -4.61 -4.53 -4.46 -4.17
-4.17 -0.06 4.33 7.92 7.92 17.10 20.36 22.21 22.21 25.99
25.99 26.86 27.81 28.62 37.98 37.98 40.81 50.23 50.23 52.24
140.23 142.36 142.44 142.44 142.57 143.97 143.97 145.90 147.50
1 2 -16.07 -7.43 -6.12 -6.12 0.64 4.94 7.09 7.09 7.99 8.11
8.37 8.37 8.46 9.86 9.86 17.96 23.21 23.21 27.42 27.42
28.09 29.67 29.83 31.58 40.24 40.24 42.48 51.74 51.74 52.62
151.26 153.16 153.24 153.24 153.60 155.21 155.21 157.07 158.33
2 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
2 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
3 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34
-4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76
22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60
140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53
3 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01
8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02
24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21
151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51
4 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
4 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
5 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
5 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69
6 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
6 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
7 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
7 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
8 1 -16.28 -7.00 -6.16 -6.16 -4.62 -4.61 -4.61 -4.57 -4.27 -4.04
-4.04 -1.55 7.04 7.98 7.98 18.99 18.99 19.87 20.71 23.75
23.75 26.74 30.14 33.06 33.06 34.02 34.95 49.43 49.43 59.69
140.59 141.06 142.53 143.20 143.20 144.46 144.46 147.78 151.82
8 2 -16.33 -6.84 -5.89 -5.89 -1.09 7.68 7.68 8.09 8.29 8.34
8.36 8.37 8.37 9.84 9.84 19.64 19.64 20.92 24.75 24.75
28.44 29.82 32.98 34.94 35.75 35.75 37.49 51.28 51.28 60.72
151.48 152.14 153.34 154.04 154.04 155.77 155.77 158.87 162.96
9 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01
25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67
140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78
9 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25
8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04
27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52
151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84
10 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.15 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.70 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
10 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
11 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
11 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
12 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
12 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
13 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34
-4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76
22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60
140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53
13 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01
8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02
24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21
151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51
14 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01
25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67
140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78
14 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25
8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04
27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52
151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84
15 1 -16.48 -6.09 -6.09 -6.09 -4.60 -4.60 -4.60 -4.59 -3.91 -3.91
-3.91 -2.97 12.42 12.42 12.42 20.37 22.46 22.46 22.46 25.84
31.95 31.95 31.95 41.99 50.45 50.45 50.45 63.37 63.37 63.37
139.46 139.46 141.44 141.44 141.44 142.62 142.62 142.62 152.36
15 2 -16.52 -5.76 -5.76 -5.76 -2.46 8.20 8.27 8.27 8.27 8.47
8.47 8.47 13.82 13.82 13.82 23.40 23.40 23.40 28.39 28.98
34.73 34.73 34.73 43.64 52.34 52.34 52.34 68.55 68.55 68.55
150.28 150.28 152.55 152.55 152.55 153.43 153.43 153.43 163.45
16 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01
25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67
140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78
16 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25
8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04
27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52
151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84
17 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34
-4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76
22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60
140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53
17 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01
8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02
24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21
151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51
18 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.72 21.72 21.94
21.94 27.11 29.95 29.95 32.27 39.86 45.49 56.07 56.07 61.74
140.32 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62
18 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.09 21.95 21.95 23.84 23.84
27.78 29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96
151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56
19 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
19 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
20 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.15 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.70 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
20 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
21 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01
25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67
140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78
21 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25
8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04
27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52
151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84
22 1 -16.28 -7.00 -6.16 -6.16 -4.62 -4.61 -4.61 -4.57 -4.27 -4.04
-4.04 -1.55 7.04 7.98 7.98 18.99 18.99 19.87 20.71 23.75
23.75 26.74 30.14 33.06 33.06 34.02 34.95 49.43 49.43 59.69
140.59 141.06 142.53 143.20 143.20 144.46 144.46 147.78 151.82
22 2 -16.33 -6.84 -5.89 -5.89 -1.09 7.68 7.68 8.09 8.29 8.34
8.36 8.37 8.37 9.84 9.84 19.64 19.64 20.92 24.75 24.75
28.44 29.82 32.98 34.94 35.75 35.75 37.49 51.28 51.28 60.72
151.48 152.14 153.34 154.04 154.04 155.77 155.77 158.87 162.96
23 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
23 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
24 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
24 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
25 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
25 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69
26 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
26 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
27 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34
-4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76
22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60
140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53
27 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01
8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02
24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21
151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51
28 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
28 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
29 1 -15.99 -7.54 -6.33 -6.33 -4.67 -4.61 -4.61 -4.53 -4.46 -4.17
-4.17 -0.06 4.33 7.92 7.92 17.10 20.36 22.21 22.21 25.99
25.99 26.86 27.81 28.62 37.98 37.98 40.81 50.23 50.23 52.24
140.23 142.36 142.44 142.44 142.57 143.97 143.97 145.90 147.50
29 2 -16.07 -7.43 -6.12 -6.12 0.64 4.94 7.09 7.09 7.99 8.11
8.37 8.37 8.46 9.86 9.86 17.96 23.21 23.21 27.42 27.42
28.09 29.67 29.83 31.58 40.24 40.24 42.48 51.74 51.74 52.62
151.26 153.16 153.24 153.24 153.60 155.21 155.21 157.07 158.33
30 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
30 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
31 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
31 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
32 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
32 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
33 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.72 21.72 21.94
21.94 27.11 29.95 29.95 32.27 39.86 45.49 56.07 56.07 61.74
140.32 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62
33 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.09 21.95 21.95 23.84 23.84
27.78 29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96
151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56
34 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
34 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
35 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
35 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
36 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21
-4.21 -0.06 4.18 8.53 8.53 19.84 22.12 22.94 25.23 25.23
25.37 28.08 28.08 29.59 42.21 46.65 47.32 47.32 73.54 73.54
139.79 139.97 139.97 141.91 142.27 142.30 142.30 143.44 143.69
36 2 -16.00 -7.19 -6.20 -6.20 1.06 3.91 7.29 7.29 7.97 8.37
8.37 8.54 8.55 10.14 10.14 22.33 23.29 26.66 26.66 28.41
29.40 30.20 30.20 32.51 43.46 47.52 48.85 48.85 74.68 74.68
150.65 150.65 150.79 152.40 153.06 153.44 153.44 154.54 154.88
37 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
37 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
38 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
38 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
39 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
39 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
40 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
40 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
41 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
41 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
42 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
42 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
43 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
43 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
44 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.96 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
44 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.85 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
45 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.15 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.70 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
45 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
46 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.96 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
46 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
47 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
47 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
48 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.89
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
48 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
49 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
49 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
50 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.15 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.70 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
50 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
51 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01
25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67
140.35 140.35 142.40 142.79 142.79 143.46 145.07 145.07 151.78
51 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25
8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04
27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.11 46.17 53.52
151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84
52 1 -16.28 -7.00 -6.16 -6.16 -4.62 -4.61 -4.61 -4.57 -4.27 -4.04
-4.04 -1.55 7.04 7.98 7.98 18.99 18.99 19.87 20.71 23.75
23.75 26.74 30.14 33.06 33.06 34.02 34.95 49.43 49.43 59.69
140.59 141.06 142.53 143.20 143.20 144.46 144.46 147.78 151.82
52 2 -16.33 -6.84 -5.89 -5.89 -1.09 7.68 7.68 8.09 8.29 8.34
8.36 8.37 8.37 9.84 9.84 19.64 19.64 20.92 24.75 24.75
28.44 29.82 32.98 34.94 35.75 35.75 37.49 51.28 51.28 60.72
151.48 152.14 153.34 154.04 154.04 155.77 155.77 158.87 162.96
53 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
53 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
54 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
54 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
55 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
55 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
56 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.96 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
56 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.85 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
57 1 -16.28 -7.00 -6.16 -6.16 -4.62 -4.61 -4.61 -4.57 -4.27 -4.04
-4.04 -1.55 7.04 7.98 7.98 18.99 18.99 19.87 20.71 23.75
23.75 26.74 30.14 33.06 33.06 34.02 34.95 49.43 49.43 59.69
140.59 141.06 142.53 143.20 143.20 144.46 144.46 147.78 151.82
57 2 -16.33 -6.84 -5.89 -5.89 -1.09 7.68 7.68 8.09 8.29 8.34
8.36 8.37 8.37 9.84 9.84 19.64 19.64 20.92 24.75 24.75
28.44 29.82 32.98 34.94 35.75 35.75 37.49 51.28 51.28 60.72
151.48 152.14 153.34 154.04 154.04 155.77 155.77 158.87 162.96
58 1 -16.31 -6.89 -6.14 -6.14 -4.62 -4.62 -4.59 -4.58 -4.20 -4.06
-4.06 -1.68 6.43 8.98 8.98 18.32 20.65 22.41 22.41 23.01
25.41 25.41 27.79 32.03 34.77 34.77 40.08 40.08 44.70 51.67
140.35 140.35 142.40 142.79 142.79 143.46 145.08 145.08 151.78
58 2 -16.36 -6.65 -5.92 -5.92 -1.28 7.00 8.16 8.16 8.25 8.25
8.26 8.47 8.98 10.60 10.60 19.31 23.09 23.09 23.36 27.04
27.04 28.79 30.62 34.81 37.28 37.28 42.10 42.10 46.17 53.52
151.27 151.27 153.20 153.66 153.66 154.70 156.33 156.33 162.84
59 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.14 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.69 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
59 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
60 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
60 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
61 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
61 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
62 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
62 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
63 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
63 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
64 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.14 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.69 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
64 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
65 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
65 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.49 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
66 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
66 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
67 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
67 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
68 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.89
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
68 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
69 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
69 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
70 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
70 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
71 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
71 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
72 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
72 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
73 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
73 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69
74 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
74 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
75 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
75 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.68
76 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
76 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
77 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
77 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69
78 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.36
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
78 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.06 165.73
79 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
79 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
80 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
80 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
81 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
81 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
82 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
82 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
83 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
83 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
84 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
84 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
85 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
85 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69
86 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.02 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
86 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
87 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34
-4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76
22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60
140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53
87 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01
8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02
24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21
151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51
88 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
88 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
89 1 -15.99 -7.54 -6.33 -6.33 -4.67 -4.61 -4.61 -4.53 -4.46 -4.17
-4.17 -0.06 4.33 7.92 7.92 17.10 20.36 22.21 22.21 25.99
25.99 26.86 27.81 28.62 37.98 37.98 40.81 50.23 50.23 52.24
140.23 142.36 142.44 142.44 142.57 143.97 143.97 145.90 147.50
89 2 -16.07 -7.43 -6.12 -6.12 0.64 4.94 7.09 7.09 7.99 8.11
8.37 8.37 8.46 9.86 9.86 17.96 23.21 23.21 27.42 27.42
28.09 29.67 29.83 31.58 40.24 40.24 42.48 51.74 51.74 52.62
151.26 153.16 153.24 153.24 153.60 155.21 155.21 157.07 158.33
90 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
90 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
91 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
91 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
92 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
92 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
93 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
93 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.50 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
94 1 -16.11 -7.53 -6.30 -6.26 -4.66 -4.62 -4.60 -4.56 -4.33 -4.28
-4.20 -0.45 4.14 5.40 7.62 15.96 19.77 21.01 21.03 23.87
24.73 29.06 29.99 30.35 30.78 32.89 42.89 48.61 48.69 53.56
140.81 141.77 141.78 142.12 142.69 144.05 145.61 150.40 153.76
94 2 -16.17 -7.34 -6.18 -6.11 -0.04 4.40 6.04 7.88 8.15 8.23
8.31 8.34 8.70 8.80 9.12 16.66 21.45 21.92 24.19 24.93
28.87 31.94 32.83 32.93 33.43 35.45 44.82 50.38 50.83 54.44
151.73 152.83 152.92 152.98 153.51 154.94 156.92 161.38 165.39
95 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
95 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.49 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
96 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
96 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
97 1 -15.81 -7.62 -6.96 -6.43 -4.67 -4.63 -4.57 -4.53 -4.46 -4.45
-4.42 2.30 2.65 3.43 7.38 15.70 16.38 20.03 20.46 22.75
26.72 27.40 28.39 28.64 29.87 29.91 33.06 46.46 49.71 62.40
140.76 141.79 141.87 142.22 143.08 143.30 143.61 144.89 155.17
97 2 -15.89 -7.45 -6.87 -6.37 2.82 3.26 3.33 7.44 7.96 8.09
8.15 8.26 8.44 8.63 9.11 16.45 17.08 21.14 22.68 28.57
29.69 29.77 30.17 30.91 31.97 32.75 35.49 47.76 50.91 64.15
151.49 152.93 152.94 153.36 153.94 154.13 154.71 155.67 166.69
98 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
98 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
99 1 -15.99 -7.54 -6.33 -6.33 -4.67 -4.61 -4.61 -4.53 -4.46 -4.17
-4.17 -0.06 4.33 7.92 7.92 17.10 20.36 22.21 22.21 25.99
25.99 26.86 27.81 28.62 37.98 37.98 40.81 50.23 50.23 52.24
140.23 142.36 142.44 142.44 142.57 143.97 143.97 145.90 147.50
99 2 -16.07 -7.43 -6.12 -6.12 0.64 4.94 7.09 7.09 7.99 8.11
8.37 8.37 8.46 9.86 9.86 17.96 23.21 23.21 27.42 27.42
28.09 29.67 29.83 31.58 40.24 40.24 42.48 51.74 51.74 52.62
151.26 153.16 153.24 153.24 153.60 155.21 155.21 157.07 158.33
100 1 -16.03 -7.69 -6.33 -6.26 -4.66 -4.63 -4.60 -4.55 -4.40 -4.26
-4.21 -0.13 4.39 5.91 7.04 16.95 18.52 19.84 20.42 23.88
23.89 28.81 29.47 30.04 30.91 34.47 37.62 40.79 49.71 57.68
140.85 141.62 142.16 142.64 143.09 143.15 144.25 148.04 150.41
100 2 -16.10 -7.53 -6.22 -6.10 0.34 4.84 6.68 6.78 7.95 8.20
8.32 8.39 8.45 8.69 9.47 17.64 19.33 20.52 24.68 24.97
28.84 31.08 32.29 32.49 33.53 37.04 39.11 42.68 51.28 58.40
151.91 152.54 152.99 153.81 153.99 153.99 155.49 159.16 161.55
101 1 -15.96 -8.03 -6.27 -6.27 -4.67 -4.67 -4.59 -4.57 -4.39 -4.34
-4.34 0.07 3.67 6.52 6.52 17.33 20.20 21.68 21.68 22.76
22.76 25.27 31.28 31.28 31.88 32.19 41.14 41.14 47.50 55.60
140.48 140.48 141.37 141.96 142.62 142.62 145.35 145.35 150.53
101 2 -16.03 -7.82 -6.23 -6.23 0.40 4.23 6.61 6.61 8.01 8.01
8.27 8.48 8.51 9.26 9.26 18.45 22.30 22.30 24.02 24.02
24.77 29.53 33.83 33.83 33.92 34.97 43.43 43.43 48.90 57.21
151.43 151.43 152.48 152.73 153.50 153.50 156.59 156.59 161.51
102 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
102 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.35
103 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.36
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
103 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.06 165.73
104 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
104 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
105 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
105 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
106 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
106 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
107 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
107 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.35
108 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61
108 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
109 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
109 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.35
110 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
110 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
111 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
111 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
112 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
112 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
113 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.36
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
113 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.06 165.73
114 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61
114 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
115 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
115 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
116 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
116 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
117 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
117 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
118 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.89
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
118 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
119 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
119 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
120 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
120 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
121 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
121 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
122 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
122 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
123 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.72 21.72 21.94
21.94 27.11 29.95 29.95 32.27 39.86 45.49 56.07 56.07 61.74
140.32 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62
123 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.09 21.95 21.95 23.84 23.84
27.78 29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96
151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56
124 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
124 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
125 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
125 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
126 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21
-4.21 -0.06 4.18 8.53 8.53 19.84 22.12 22.94 25.23 25.23
25.37 28.08 28.08 29.59 42.21 46.65 47.32 47.32 73.54 73.54
139.79 139.97 139.97 141.91 142.27 142.30 142.30 143.44 143.69
126 2 -16.00 -7.19 -6.20 -6.20 1.06 3.91 7.29 7.29 7.97 8.37
8.37 8.54 8.55 10.14 10.14 22.33 23.29 26.66 26.66 28.41
29.40 30.20 30.20 32.51 43.46 47.52 48.85 48.85 74.68 74.68
150.65 150.65 150.79 152.40 153.06 153.44 153.44 154.54 154.88
127 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
127 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
128 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.89
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.37
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
128 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.05 165.73
129 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.44
24.50 26.56 29.15 29.45 30.13 32.66 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.60
129 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
130 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
130 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.34
131 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
131 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
132 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
132 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
133 1 -15.81 -7.68 -6.78 -6.55 -4.66 -4.65 -4.56 -4.53 -4.45 -4.45
-4.44 2.35 2.53 3.96 6.41 15.09 15.70 19.26 20.35 23.90
25.73 27.04 27.90 29.17 29.25 30.40 33.15 45.55 50.19 53.36
140.86 141.23 141.96 142.34 142.64 143.17 144.45 145.32 154.21
133 2 -15.89 -7.51 -6.70 -6.49 2.59 3.14 4.15 6.74 7.94 8.16
8.22 8.37 8.46 8.50 8.68 15.76 16.42 19.77 24.09 27.62
28.97 29.93 30.07 31.42 31.80 33.16 35.57 46.61 51.55 54.72
151.58 152.22 153.05 153.51 153.61 154.01 155.62 156.06 165.73
134 1 -15.85 -7.12 -6.91 -6.66 -4.68 -4.62 -4.56 -4.51 -4.48 -4.38
-4.37 1.32 3.82 4.53 6.37 15.17 17.73 18.68 20.60 24.27
26.28 26.86 27.49 29.00 29.59 31.16 35.62 46.50 48.54 55.07
140.13 141.02 141.75 142.15 142.19 142.78 143.01 144.63 153.29
134 2 -15.93 -7.02 -6.76 -6.52 2.37 3.61 4.51 6.82 8.02 8.08
8.21 8.52 8.54 8.54 8.61 15.73 18.51 19.22 24.99 28.51
29.23 29.30 29.84 31.69 32.51 32.67 37.77 47.57 49.81 56.34
150.80 152.10 152.63 152.73 153.30 153.84 153.85 155.79 164.74
135 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
135 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
136 1 -15.88 -7.75 -6.56 -6.46 -4.67 -4.63 -4.59 -4.53 -4.47 -4.36
-4.34 1.10 3.82 4.02 6.95 15.67 16.38 20.31 22.83 23.69
25.71 27.79 28.70 28.88 30.00 34.14 35.14 47.32 47.81 52.02
140.61 141.55 141.99 142.20 143.57 143.74 144.47 146.93 151.35
136 2 -15.96 -7.60 -6.42 -6.40 1.60 4.02 4.46 7.25 7.99 8.11
8.26 8.38 8.44 8.69 8.72 16.33 17.11 23.97 24.06 27.01
28.76 30.32 31.31 31.71 32.88 36.21 37.08 48.50 49.33 52.88
151.62 152.35 152.81 153.36 154.60 154.65 155.69 157.78 162.80
137 1 -15.85 -8.10 -6.52 -6.38 -4.68 -4.66 -4.59 -4.55 -4.44 -4.43
-4.39 1.02 3.13 4.50 6.82 15.29 19.33 20.07 20.33 23.34
26.19 26.88 29.54 29.99 30.61 32.18 41.03 45.49 53.46 54.42
140.82 141.58 141.82 142.24 142.87 143.75 144.36 148.60 152.81
137 2 -15.92 -7.91 -6.45 -6.38 1.29 3.46 5.00 7.02 7.91 7.98
8.31 8.37 8.48 8.71 9.03 16.05 20.63 20.65 23.23 27.44
29.10 29.25 32.47 32.62 33.08 34.80 42.88 46.33 55.55 55.59
151.89 152.35 152.88 153.25 153.76 154.64 155.59 159.52 164.35
138 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61
138 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
139 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61
139 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
140 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
140 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
141 1 -15.91 -7.30 -6.41 -6.41 -4.69 -4.59 -4.59 -4.51 -4.49 -4.21
-4.21 -0.06 4.18 8.53 8.53 19.84 22.12 22.94 25.23 25.23
25.37 28.08 28.08 29.59 42.21 46.65 47.32 47.32 73.54 73.54
139.79 139.97 139.97 141.91 142.27 142.30 142.30 143.44 143.69
141 2 -16.00 -7.19 -6.20 -6.20 1.06 3.91 7.29 7.29 7.97 8.37
8.37 8.54 8.55 10.14 10.14 22.33 23.29 26.66 26.66 28.41
29.40 30.20 30.20 32.51 43.46 47.52 48.85 48.85 74.68 74.68
150.65 150.65 150.79 152.40 153.06 153.44 153.44 154.54 154.88
142 1 -15.88 -7.44 -6.68 -6.39 -4.68 -4.60 -4.59 -4.52 -4.48 -4.33
-4.27 0.79 3.86 5.44 7.96 16.37 18.87 20.56 23.02 24.72
25.83 25.96 27.82 29.47 30.48 36.07 37.55 45.57 50.60 57.86
140.36 140.80 141.61 142.24 142.76 143.39 144.42 144.78 146.37
142 2 -15.96 -7.31 -6.54 -6.24 1.67 3.95 5.54 7.22 8.05 8.30
8.30 8.37 8.44 8.63 9.68 17.06 19.76 23.95 24.94 27.49
28.53 29.40 30.12 32.21 33.22 37.64 39.65 46.38 51.97 59.22
151.36 151.52 152.43 153.23 153.91 154.41 155.13 155.93 157.57
143 1 -15.81 -8.17 -6.54 -6.37 -4.68 -4.65 -4.59 -4.55 -4.47 -4.44
-4.40 1.24 3.03 5.03 6.69 16.04 16.52 20.28 20.59 24.45
24.50 26.56 29.15 29.45 30.13 32.67 36.85 43.01 51.09 54.67
140.78 141.53 141.71 142.05 143.25 143.82 144.51 145.34 148.61
143 2 -15.89 -7.97 -6.52 -6.34 1.45 3.62 5.43 6.57 7.96 8.03
8.18 8.40 8.48 8.59 9.22 16.99 17.37 20.88 24.45 26.30
28.05 29.25 32.20 32.30 32.56 35.26 38.83 43.78 52.88 56.06
151.83 152.30 152.79 153.01 154.12 154.90 155.71 156.48 159.52
144 1 -15.77 -8.50 -6.34 -6.34 -4.69 -4.69 -4.59 -4.57 -4.45 -4.45
-4.45 0.67 3.39 6.06 6.06 16.68 20.58 21.72 21.72 21.94
21.94 27.11 29.95 29.95 32.27 39.86 45.49 56.07 56.07 61.74
140.32 140.50 140.50 141.74 142.38 142.38 143.98 143.98 149.62
144 2 -15.85 -8.27 -6.38 -6.38 0.85 4.19 6.05 6.05 7.86 7.86
8.05 8.43 8.49 9.21 9.21 18.09 21.95 21.95 23.84 23.84
27.78 29.36 32.65 32.65 35.05 39.95 47.43 58.32 58.32 62.96
151.37 151.46 151.46 152.50 153.29 153.29 155.09 155.09 160.56
siesta: Fermi energy = -4.333857 eV
siesta: Program's energy decomposition (eV):
siesta: Eions = 940.829733
siesta: Ena = 150.578605
siesta: Ekin = 952.913840
siesta: Enl = -698.831069
siesta: DEna = -3.958240
siesta: DUscf = 1.031610
siesta: DUext = 0.000000
siesta: Exc = -169.546227
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -708.641224
siesta: Etot = -708.641213
siesta: FreeEng = -708.664101
siesta: Final energy (eV):
siesta: Kinetic = 952.913840
siesta: Hartree = 140.954901
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -169.546227
siesta: Ion-electron = -1111.933927
siesta: Ion-ion = -521.029801
siesta: Ekinion = 0.000000
siesta: Total = -708.641213
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.000049 0.000014 0.000014
siesta: 0.000014 0.000049 0.000014
siesta: 0.000014 0.000014 0.000049
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: 0.000049 0.000014 0.000014
siesta: 0.000014 0.000049 0.000014
siesta: 0.000014 0.000014 0.000049
siesta: Cell volume = 55.585574 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000053 -0.00000105 Ry/Bohr**3
siesta: -0.00004878 -0.00009631 eV/Ang**3
siesta: -0.07815076 -0.15431445 kBar
siesta: Total spin polarization (Qup-Qdown) = 6.000000
* Maximum dynamic memory allocated : Node 0 = 63 MB
* Maximum memory occured during vmat
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 1185.310 1185.310 100.00
timer: Setup 1 1.050 1.050 0.09
timer: bands 3 0.817 2.450 0.21
timer: writewave 1 0.000 0.000 0.00
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 13 90.898 1181.680 99.69
timer: hsparse 14 1.022 14.310 1.21
timer: overfsm 26 0.967 25.130 2.12
timer: IterSCF 94 12.087 1136.170 95.85
timer: kinefsm 26 0.936 24.340 2.05
timer: nlefsm 26 4.593 119.410 10.07
timer: DHSCF 94 5.099 479.319 40.44
timer: DHSCF1 13 0.595 7.730 0.65
timer: DHSCF2 13 9.384 121.990 10.29
timer: REORD 872 0.000 0.270 0.02
timer: POISON 107 0.012 1.290 0.11
timer: DHSCF3 94 3.068 288.430 24.33
timer: rhoofd 94 1.659 155.900 13.15
timer: cellXC 94 0.067 6.300 0.53
timer: vmat 94 1.321 124.210 10.48
timer: diagon 81 6.216 503.510 42.48
timer: cdiag 46958 0.002 92.969 7.84
timer: cdiag1 46958 0.000 4.380 0.37
timer: cdiag2 46958 0.000 15.220 1.28
timer: cdiag3 46958 0.001 69.440 5.86
timer: cdiag4 46958 0.000 1.200 0.10
timer: DHSCF4 13 4.693 61.010 5.15
timer: dfscf 13 4.398 57.170 4.82
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 1199.398 1199.398 100.00
elaps: Setup 1 1.094 1.094 0.09
elaps: bands 3 0.816 2.448 0.20
elaps: writewave 1 0.001 0.001 0.00
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 13 91.763 1192.922 99.46
elaps: hsparse 14 1.045 14.625 1.22
elaps: overfsm 26 0.968 25.177 2.10
elaps: IterSCF 94 12.191 1145.940 95.54
elaps: kinefsm 26 0.942 24.496 2.04
elaps: nlefsm 26 4.604 119.707 9.98
elaps: DHSCF 94 5.133 482.464 40.23
elaps: DHSCF1 13 0.599 7.790 0.65
elaps: DHSCF2 13 9.446 122.792 10.24
elaps: REORD 872 0.000 0.271 0.02
elaps: POISON 107 0.012 1.305 0.11
elaps: DHSCF3 94 3.090 290.505 24.22
elaps: rhoofd 94 1.668 156.824 13.08
elaps: cellXC 94 0.067 6.292 0.52
elaps: vmat 94 1.333 125.305 10.45
elaps: diagon 81 6.290 509.467 42.48
elaps: cdiag 46958 0.002 93.332 7.78
elaps: cdiag1 46958 0.000 4.516 0.38
elaps: cdiag2 46958 0.000 15.072 1.26
elaps: cdiag3 46958 0.001 69.878 5.83
elaps: cdiag4 46958 0.000 1.278 0.11
elaps: DHSCF4 13 4.705 61.164 5.10
elaps: dfscf 13 4.409 57.314 4.78
elaps: optical 1 0.001 0.001 0.00
>> End of run: 26-AUG-2006 19:39:20
