Dear SIESTA users,
I need to model STM image of clean Si surface, i.e. to get LDOS.
All important calculations I did in AIMPRO code and now I need only STM
image,
so the calculation does not need to be very accurate.
I moved to SIESTA since AIMPRO has no STM utility.
But I am new to SIESTA and have problems:
the energy does not converge with default settings,
E_KS is increasing. I also tried settings
from Si(100)-2x1 example supplied with SIESTA - same result.
I am really under time pressure now and don't have much time
to experiment with settings. Would you please recommend me settings
in *.fdf file? Or may be you can give me working file for Si(111) or
Si(100)?
Kind regards
Ruslan
P.S. Below my settings in fdf-file and energy output.
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SystemName Si(331)-6x2 8 layers (H-saturated)
SystemLabel si331-6x2h
NumberOfAtoms 236
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 14 Si
2 1 H
%endblock ChemicalSpeciesLabel
PAO.BasisType split
PAO.BasisSize SZ
PAO.EnergyShift 200 meV
PAO.SplitNorm 0.30
LatticeConstant 3.8184 Ang # a_s = a_0 / sqrt(2) , a_0 = 5.40 Ang
%block LatticeParameters
5.99996326 4.358872252 5.548812529 90. 90. 90.
%endblock LatticeParameters
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
...
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
1 0 0 0
0 1 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
XC.functional LDA
XC.authors PW92
MeshCutoff 100. Ry
SolutionMethod diagon
SaveRho .true.
DM.UseSaveDM .true.
MaxSCFIterations 100
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siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -10293.5245 -18387.9596 -18387.9596 39.2247 -9.9574
timer: Routine,Calls,Time,% = IterSCF 1 37.658 95.72
elaps: Routine,Calls,Wall,% = IterSCF 1 37.692 95.72
siesta: 2 -24903.4350 -8417.4347 -8417.5263 55.7538 24.8388
siesta: 3 -23744.8206 -6710.2454 -6710.2582132.0438-22.8577
siesta: 4 -25715.1888 -5269.3298 -5269.3455109.6834 17.8547
siesta: 5 -32569.5596 -2991.4576 -2991.4587120.3343-29.8815
siesta: 6 -37500.3774 -1563.4077 -1563.4393131.0197 20.0054
siesta: 7 -60987.2247 2134.5137 2134.5031130.5195-36.8346
siesta: 8 -70536.8649 4834.3615 4834.3614119.1813-22.8774
siesta: 9 -66968.5819 6005.1926 6005.1925107.5111-20.1685
siesta: 10 -69600.9538 7580.9637 7580.9637101.0159-20.0225
siesta: 11 -67620.2106 8289.0519 8289.0361 94.5098-18.8568
siesta: 12 -68928.8321 9159.2476 9159.2476 90.8177-18.8121
siesta: 13 -68101.5102 9611.8608 9611.8608 87.1919-18.0999
siesta: 14 -68515.5355 10058.5608 10058.5608 85.0174-17.9100
siesta: 15 -68411.4895 10369.6033 10369.6033 83.0737-17.6606
siesta: 16 -68259.0937 10565.9087 10565.9084 81.7494-17.4708
siesta: 17 -68601.0289 10799.2390 10799.2380 80.7570-17.4470
siesta: 18 -68108.1258 10851.3690 10851.3652 80.0616-17.2712
siesta: 19 -68712.6695 11041.7687 11041.7661 79.4536-17.3420
siesta: 20 -68022.8858 11012.2359 11012.2246 79.3095-17.1831
siesta: 21 -68776.7078 11178.5825 11178.5794 78.8785-17.2876
siesta: 22 -67975.9084 11103.1920 11103.1833 78.8865-17.1553
siesta: 23 -68812.4692 11255.7950 11255.7928 78.7109-17.2591
siesta: 24 -67949.7595 11154.5979 11154.5940 78.6484-17.1297
siesta: 25 -68831.8803 11299.2326 11299.2303 78.6164-17.2398
siesta: 26 -67933.5880 11183.1185 11183.1132 78.5144-17.0983
siesta: 27 -68843.4828 11323.5025 11323.4989 78.5627-17.2307
siesta: 28 -67923.3745 11198.7808 11198.7678 78.4420-17.0777
siesta: 29 -68850.4320 11337.0026 11336.9977 78.5321-17.2292
siesta: 30 -67918.0174 11207.5758 11207.5532 78.4645-17.0710
siesta: 31 -68854.6054 11344.6449 11344.6397 78.5151-17.2292
siesta: 32 -67915.8684 11212.7607 11212.7413 78.4777-17.0978
siesta: 33 -68857.7092 11349.3021 11349.2993 78.5063-17.2319
siesta: 34 -67917.0052 11216.5287 11216.5256 78.4850-17.1247
siesta: 35 -68856.9331 11351.9299 11351.9287 78.5016-17.2263
siesta: 36 -67916.1147 11218.2936 11218.2915 78.4889-17.0919
siesta: 37 -68856.8392 11353.2432 11353.2402 78.4982-17.2197
siesta: 38 -67912.7995 11218.4452 11218.4354 78.4906-17.0633
siesta: 39 -68857.6862 11353.5746 11353.5692 78.4951-17.2241
siesta: 40 -67910.9798 11218.2440 11218.2104 78.4899-17.0285
siesta: 41 -68854.8057 11352.6590 11352.6494 78.4864-17.2389
siesta: 42 -67912.7490 11217.9446 11217.9348 78.4863-17.1597
siesta: 43 -68853.6133 11352.2588 11352.1927 78.4843-17.3401
siesta: 44 -67913.2303 11217.8785 11217.8778 78.4894-17.0292
siesta: 45 -68841.0871 11348.9757 11348.9737 78.4948-17.2516
siesta: 46 -67916.8293 11216.0375 11216.0305 78.4925-17.2258
siesta: 47 -68862.0098 11352.6999 11352.6999 78.4970-17.2660
siesta: 48 -67917.6022 11219.2036 11219.2036 78.4937-17.1878
siesta: 49 -68858.9379 11354.4328 11354.4328 78.4956-17.2101
siesta: 50 -67914.7832 11219.8341 11219.8339 78.4939-17.0891
siesta: 51 -68859.2735 11354.9860 11354.9843 78.4946-17.2115
siesta: 52 -67911.0837 11219.3200 11219.3146 78.4936-17.0678
siesta: 53 -68859.8575 11354.7650 11354.7610 78.4936-17.2209
siesta: 54 -67910.5845 11219.0383 11219.0182 78.4935-17.0626
siesta: 55 -68859.8295 11354.5494 11354.5441 78.4932-17.2255
siesta: 56 -67911.4831 11219.1038 11219.0795 78.4939-17.0822
siesta: 57 -68860.6284 11354.7829 11354.7791 78.4938-17.2290
siesta: 58 -67914.0733 11219.9188 11219.9135 78.4942-17.1291
siesta: 59 -68859.1016 11355.0267 11355.0257 78.4947-17.2293
siesta: 60 -67915.6889 11220.5058 11220.5043 78.4941-17.1012
siesta: 61 -68857.6104 11355.0865 11355.0842 78.4945-17.2189
siesta: 62 -67912.8103 11219.8326 11219.8264 78.4937-17.0688
siesta: 63 -68858.0639 11354.7072 11354.7024 78.4934-17.2221
siesta: 64 -67910.7336 11219.0351 11219.0083 78.4923-17.0334
siesta: 65 -68856.4512 11353.6670 11353.6591 78.4872-17.2329
siesta: 66 -67912.0976 11218.5262 11218.5009 78.4874-17.1475
siesta: 67 -68852.9775 11352.4984 11352.4326 78.4825-17.3317
siesta: 68 -67913.0893 11218.0368 11218.0365 78.4901-17.0517
siesta: 69 -68838.7387 11348.5187 11348.5153 78.4941-17.2570
siesta: 70 -67917.3539 11215.8574 11215.8462 78.4929-17.1941
siesta: 71 -68863.1203 11352.8344 11352.8343 78.4969-17.2742
siesta: 72 -67916.8704 11219.1168 11219.1168 78.4938-17.1936
siesta: 73 -68859.1558 11354.4152 11354.4152 78.4955-17.2093
siesta: 74 -67914.9062 11219.8453 11219.8452 78.4940-17.0904
siesta: 75 -68859.2917 11354.9994 11354.9978 78.4946-17.2109
siesta: 76 -67911.1958 11219.3607 11219.3559 78.4937-17.0687
siesta: 77 -68859.8220 11354.7871 11354.7832 78.4936-17.2205
siesta: 78 -67910.6165 11219.0675 11219.0485 78.4935-17.0636
siesta: 79 -68859.8467 11354.5780 11354.5729 78.4932-17.2253
siesta: 80 -67911.5409 11219.1328 11219.1095 78.4939-17.0832
siesta: 81 -68860.5874 11354.7964 11354.7927 78.4938-17.2289
siesta: 82 -67914.0790 11219.9308 11219.9255 78.4942-17.1274
siesta: 83 -68859.0704 11355.0297 11355.0286 78.4946-17.2289
siesta: 84 -67915.6071 11220.4879 11220.4863 78.4941-17.1006
siesta: 85 -68857.6462 11355.0825 11355.0802 78.4945-17.2192
siesta: 86 -67912.7996 11219.8255 11219.8191 78.4937-17.0692
siesta: 87 -68858.0938 11354.7093 11354.7045 78.4934-17.2222
siesta: 88 -67910.7903 11219.0477 11219.0213 78.4924-17.0348
siesta: 89 -68856.5860 11353.7272 11353.7194 78.4876-17.2324
siesta: 90 -67911.8837 11218.5236 11218.4946 78.4875-17.1414
siesta: 91 -68852.4702 11352.3722 11352.3064 78.4823-17.3273
siesta: 92 -67913.1419 11217.9538 11217.9535 78.4901-17.0573
siesta: 93 -68838.4840 11348.4031 11348.3988 78.4939-17.2581
siesta: 94 -67917.3422 11215.7799 11215.7674 78.4929-17.1835
siesta: 95 -68863.5404 11352.8682 11352.8681 78.4969-17.2764
siesta: 96 -67916.5563 11219.0627 11219.0626 78.4938-17.1953
siesta: 97 -68859.2521 11354.3984 11354.3984 78.4955-17.2092
siesta: 98 -67914.9680 11219.8450 11219.8448 78.4940-17.0909
siesta: 99 -68859.2711 11354.9964 11354.9948 78.4946-17.2107
siesta: E_KS(eV) = 11219.3681
