Hi, Reem
> but when I have tried to run the calculation with your new
> parameters, I have had the same error.
I attached the input file, 'relax.in.txt’.
And only the ’scf accuracy’ lines of the output file are shown
below since the last my message including the large output file was
rejected by the ML server (over the 200 kB threshold).
The system achieved its first scf state in the 50
iterations. Note that only the first 2 ionic relaxation steps were
performed in this example (my additional CPU time is limited this
morning).
Also, it may be a good idear to apply larger value for the conv_thr
(something like conv_thr=1.0e-6) in this '1st' relaxation process
since the atomic geometry may be far from its equilibrium state.
And then, you can tune the conv_thr in the '2nd' relaxation process
adopting the relaxed geometry in the 1st relaxation as the starting
geometry.
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '../pseudo' ,
outdir = './work',
prefix= 'gr-sc-n',
tstress = .true. ,
tprnfor = .true. ,
etot_conv_thr = 1.d-5
forc_conv_thr = 1.d-4
wf_collect=.true.,
nstep = 100,
/
&SYSTEM
ibrav = 0,
celldm(1) = 27.89615,
nat = 66,
ntyp = 3,
starting_magnetization(1)= 0.5,
noncolin= .true. ,
lspinorb= .true. ,
ecutwfc = 60.0 ,
ecutrho = 600.0 ,
nbnd = 280,
occupations = 'smearing' ,
degauss = 0.02,
smearing = 'gaussian' ,
/
&ELECTRONS
conv_thr = 5.0e-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.25,
/
&IONS
ion_dynamics = 'damp',
pot_extrapolation = 'second_order',
wfc_extrapolation = 'second_order',
/
CELL_PARAMETERS
0.8660254037844386 -0.5 0.000000000
0.8660254037844386 0.5 0.000000000
0.000000000 0.000000000 1.05
ATOMIC_SPECIES
Sc 44.955912 Sc.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
C 12.01070 C.rel-pbe-n-kjpaw_psl.1.0.0.UPF
N 14.0067 N.rel-pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Sc -0.01172422 -0.00229281 1.57124774
C 1.40619419 -0.00231833 1.57398292
C 2.11189463 -1.25230193 1.57415806
C 2.11211866 1.24751828 1.57385102
C 3.54724982 -1.23888973 1.57401669
C 3.54741847 1.23404436 1.57384665
C 4.25567319 -2.46715404 1.57131900
C 4.27630343 -0.00242496 1.57381525
C 4.25634189 2.46202282 1.57127435
C 5.69899295 -2.44679380 1.57112957
C 5.70292486 -0.00267281 1.57434841
C 5.69977245 2.44143906 1.57146618
C 6.41091214 -3.67964743 1.57134275
C 6.45298022 -1.22842570 1.57600295
C 6.45359673 1.22275074 1.57625859
C 6.41140618 3.67441934 1.57168854
C 7.84319375 -3.63598265 1.57609072
C 7.90378882 -1.17051664 1.58989905
C 7.90434471 1.16424864 1.59009945
C 7.84356954 3.63046015 1.57614348
C 8.52976057 -4.89815882 1.57457762
C 8.61885920 -2.40868085 1.58989610
C 8.61896606 2.40284409 1.58999518
C 8.52952601 4.89308832 1.57430173
C 9.96634806 -4.86044795 1.57622484
N 8.62224356 -0.00352569 1.60945848
C 9.96605819 4.85586816 1.57578444
C 10.64456300 -6.12274136 1.57116181
C 10.64121306 -3.57475321 1.59016962
N 9.98894892 -2.36900225 1.60966830
N 9.98899376 2.36357974 1.60986006
C 10.64083251 3.56996111 1.58988193
C 10.64442875 6.11821000 1.57103463
C 12.06822408 -6.12316248 1.57119417
C 12.06814092 6.11860928 1.57144495
C 12.07125142 -3.57549776 1.59007931
N 12.72214780 -2.36949512 1.60934497
N 12.72146699 2.36452513 1.60849696
C 12.07102429 3.57096840 1.58990576
C 12.74630267 -4.86100258 1.57620788
C 12.74627243 4.85657646 1.57654720
N 14.08808356 -0.00301900 1.60631823
C 14.18270337 -4.89828823 1.57450407
C 14.09265959 -2.40804734 1.58964259
C 14.09212656 2.40299113 1.58947051
C 14.18257631 4.89339321 1.57486167
C 14.86864507 -3.63561595 1.57632099
C 14.86825362 3.63063195 1.57651482
C 14.80809766 -1.16968100 1.58839124
C 14.80728368 1.16430945 1.58835638
C 16.30097232 -3.67902282 1.57153397
C 16.25929249 -1.22777935 1.57556833
C 16.25865317 1.22250564 1.57546209
C 16.30042857 3.67395480 1.57154906
C 17.01314415 -2.44616926 1.57172504
C 17.00956055 -0.00250377 1.57399870
C 17.01244936 2.44090986 1.57154045
C 18.45670005 -2.46641261 1.57194370
C 18.45608798 2.46154984 1.57171898
C 18.43623296 -0.00234742 1.57429762
C 19.16582548 -1.23855761 1.57455791
C 19.16568451 1.23394473 1.57446677
C 20.60119317 -1.25205088 1.57419693
C 20.60101196 1.24723637 1.57429256
C 21.30718967 -0.00229704 1.57414896
C 22.72509988 -0.00217042 1.57107333
K_POINTS automatic
1 1 1 0 0 0
—————
[tmp] grep 'estimated scf accuracy' relax.out.txt
estimated scf accuracy < 10.18037730 Ry
estimated scf accuracy < 7.53375007 Ry
estimated scf accuracy < 2.23298757 Ry
estimated scf accuracy < 14.77058056 Ry
estimated scf accuracy < 3.40508054 Ry
estimated scf accuracy < 0.17214475 Ry
estimated scf accuracy < 0.68408372 Ry
estimated scf accuracy < 0.03561432 Ry
estimated scf accuracy < 0.24713851 Ry
estimated scf accuracy < 0.03367497 Ry
estimated scf accuracy < 0.02529377 Ry
estimated scf accuracy < 0.00745656 Ry
estimated scf accuracy < 0.00328774 Ry
estimated scf accuracy < 0.00035679 Ry
estimated scf accuracy < 0.00033916 Ry
estimated scf accuracy < 0.00025517 Ry
estimated scf accuracy < 0.00041791 Ry
estimated scf accuracy < 0.00003276 Ry
estimated scf accuracy < 0.00003476 Ry
estimated scf accuracy < 0.00004892 Ry
estimated scf accuracy < 0.00000436 Ry
estimated scf accuracy < 0.00000590 Ry
estimated scf accuracy < 0.00000310 Ry
estimated scf accuracy < 0.00000347 Ry
estimated scf accuracy < 0.00000242 Ry
estimated scf accuracy < 0.00000100 Ry
estimated scf accuracy < 0.00000049 Ry
estimated scf accuracy < 0.00000029 Ry
estimated scf accuracy < 0.00000025 Ry
estimated scf accuracy < 0.00000029 Ry
estimated scf accuracy < 0.00000025 Ry
estimated scf accuracy < 0.00000018 Ry
estimated scf accuracy < 0.00000013 Ry
estimated scf accuracy < 0.00000009 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000009 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000005 Ry <<< ionic relaxation
estimated scf accuracy < 0.29854116 Ry
estimated scf accuracy < 0.94801017 Ry
estimated scf accuracy < 0.01419749 Ry
estimated scf accuracy < 0.01224214 Ry
estimated scf accuracy < 0.00359861 Ry
estimated scf accuracy < 0.00677469 Ry
estimated scf accuracy < 0.00170974 Ry
estimated scf accuracy < 0.00322202 Ry
estimated scf accuracy < 0.00129044 Ry
estimated scf accuracy < 0.00013832 Ry
estimated scf accuracy < 0.00022157 Ry
estimated scf accuracy < 0.00005879 Ry
estimated scf accuracy < 0.00002687 Ry
estimated scf accuracy < 0.00000430 Ry
estimated scf accuracy < 0.00001116 Ry
estimated scf accuracy < 0.00000391 Ry
estimated scf accuracy < 0.00000100 Ry
estimated scf accuracy < 0.00000150 Ry
estimated scf accuracy < 0.00000166 Ry
estimated scf accuracy < 0.00000172 Ry
estimated scf accuracy < 0.00000062 Ry
estimated scf accuracy < 0.00000048 Ry
estimated scf accuracy < 0.00000036 Ry
estimated scf accuracy < 0.00000026 Ry
estimated scf accuracy < 0.00000019 Ry
estimated scf accuracy < 0.00000018 Ry
estimated scf accuracy < 0.00000021 Ry
estimated scf accuracy < 0.00000021 Ry
estimated scf accuracy < 0.00000020 Ry
estimated scf accuracy < 0.00000020 Ry
estimated scf accuracy < 0.00000020 Ry
estimated scf accuracy < 0.00000019 Ry
estimated scf accuracy < 0.00000017 Ry
estimated scf accuracy < 0.00000017 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000015 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000013 Ry
estimated scf accuracy < 0.00000015 Ry
estimated scf accuracy < 0.00000016 Ry
estimated scf accuracy < 0.00000013 Ry
estimated scf accuracy < 0.00000012 Ry
estimated scf accuracy < 0.00000011 Ry
estimated scf accuracy < 0.00000011 Ry
estimated scf accuracy < 0.00000010 Ry
estimated scf accuracy < 0.00000011 Ry
estimated scf accuracy < 0.00000010 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000005 Ry << ionic relaxation
estimated scf accuracy < 28.34151923 Ry
estimated scf accuracy < 17.16187708 Ry
------
best regards
kazume NISHIDATE
敬具 西館数芽
nisid...@iwate-u.ac.jp
kazume.nishid...@gmail.com
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