Dear Edo,
I tested the "set lindep: n_dep 0" in input file. It's work with SCF calculation. But another problem arises. The shock appears in scf calculation. I don't know what lead to it.
The input file is:
echo
start Au58
title "tutorial demonstrating the use of a ecp"
memory total 5000 mb
charge -1
geometry
Au -4.98544600 -0.98923700 2.30981600
Au -0.66274400 -4.18034800 3.01643800
Au 2.71783000 2.25122700 3.75253300
Au -1.77135600 2.89784900 3.96533800
Au -4.23659800 -1.60923500 -3.28153700
Au 5.12739700 0.07880400 0.22656300
Au -2.71251600 -2.32859300 3.43227400
Au 2.00832400 4.28713600 1.91235200
Au -4.32049200 3.48343300 -1.10087700
Au 4.93343700 0.52383500 3.07552100
Au 4.25324700 2.12898600 -1.63909300
Au -1.98939900 4.91181000 -0.73756800
Au 0.18067800 1.98701400 2.23581500
Au 4.33925700 -2.49802300 -0.85146700
Au -3.22418900 -3.54293000 -1.47330400
Au -0.38867200 4.71941000 -3.07478200
Au 0.43882200 -0.82334500 -4.60311400
Au 0.43805400 1.07164200 4.90607900
Au -1.31641800 -2.55130400 0.70832300
Au 2.56747100 -0.73001700 4.28807600
Au -4.24126700 1.55062600 3.35867800
Au 4.96036800 -0.36068800 -2.63657400
Au 1.66252300 -2.34383300 0.68329700
Au -3.37325900 3.59039300 1.60008200
Au 2.01442700 -3.38164900 3.30321700
Au -4.83819400 1.28457500 0.56301700
Au 2.07570000 3.47923100 -2.90458800
Au 2.20753900 -4.25171900 -1.61478200
Au -0.00819200 -1.26170200 3.15051800
Au 2.47098200 0.30128600 1.64238500
Au 2.60443300 0.87995400 -3.88592200
Au 4.26509000 -2.01001700 2.09986700
Au 2.49074700 -0.20361400 -1.17796200
Au 0.05764600 2.22844900 -4.64637600
Au 0.02080300 -0.08837000 0.34878100
Au -4.11989800 -3.39323000 1.20155500
Au -2.38979100 2.81262300 -3.08082100
Au 0.26873900 -1.97542300 -1.81803100
Au -2.17291400 0.22238500 -4.15239800
Au -4.41562700 0.97347200 -2.28858000
Au -5.02377100 -1.32760400 -0.54389200
Au -1.73783400 -2.64626000 -3.78989000
Au 2.89259100 -2.01783100 -3.44758500
Au 0.73499200 5.19709400 -0.51760500
Au -2.14875700 0.12445400 4.67530700
Au -2.29161700 -0.65739400 -1.24146200
Au -0.01666800 0.95957500 -2.26623300
Au 3.44428900 4.59843800 -0.61830200
Au 4.27018700 2.63868300 1.25813100
Au -2.34548900 0.09932300 1.78174600
Au -2.09049300 -5.23968500 0.63928700
Au 0.74358400 -5.09420900 0.73725800
Au -0.79338100 4.64768100 1.87123600
Au -0.65043800 -4.70008700 -1.78805500
Au 0.79829300 -3.71041500 -4.06584600
Au -1.71905400 2.09360700 -0.22041300
Au 1.49571700 2.38091000 -0.27899500
Au 3.50130800 -4.48714400 1.00256400
end
basis
Au S
2.4651000 1.0000000
Au S
1.9431000 1.0000000
Au S
0.5613000 1.0000000
Au S
0.1452000 1.0000000
Au S
0.0503900 1.0000000
Au P
3.5306000 1.0000000
Au P
2.6122000 1.0000000
Au P
0.9813000 1.0000000
Au P
0.4266000 1.0000000
Au P
0.1475000 1.0000000
Au D
1.3366000 1.0000000
Au D
0.5035000 1.0000000
Au D
0.1940000 1.0000000
Au D
0.0756000 1.0000000
end
ECP
Au nelec 60
Au ul
2 2.07069993 -0.90820301
2 5.28779984 -13.97286034
2 13.28610039 -78.04593658
2 38.22499847 -150.67013550
2 120.82949829 -433.79324341
1 415.27328491 -53.92461777
Au S
2 2.81620002 -45.11843872
2 3.12030005 109.24782562
2 4.16239977 -184.75865173
2 6.38819981 436.13348389
2 10.11999989 -356.46279907
2 17.04649925 411.84240723
1 50.50329971 31.95258903
0 39.28239822 6.79167795
Au P
2 2.41569996 -30.62415695
2 2.79209995 101.11966705
2 3.67700005 -210.51446533
2 5.37360001 435.37313843
2 8.36999989 -396.14450073
2 13.32330036 368.87313843
1 37.15980148 31.59367371
0 37.42219925 5.83880520
Au D
2 1.87390006 -34.10911942
2 2.11870003 100.58750153
2 2.69359994 -172.30566406
2 3.81640005 290.82238770
2 5.69740009 -292.96429443
2 8.62959957 275.67791748
1 19.68020058 30.37005806
0 25.98660088 7.86203289
Au F
2 1.43149996 40.06137466
2 1.65450001 -128.38630676
2 2.16300011 247.77139282
2 3.08719993 -342.54879761
2 4.65740013 359.27548218
2 6.90420008 -182.27494812
1 10.14780045 53.49130630
0 47.02579880 4.28036213
END
SO
Au p
2 2.415700 20.831138
2 2.792100 -55.173904
2 3.677000 67.313564
2 5.373600 -17.020942
2 8.370000 -45.124680
2 13.323300 23.440232
1 37.159800 -5.458496
0 37.422200 .156970
Au d
2 1.873900 1.020373
2 2.118700 -1.781020
2 2.693600 -.987213
2 3.816400 10.584266
2 5.697400 -18.154486
2 8.629600 10.498401
1 19.680200 -.745309
0 25.986600 .038670
Au f
2 1.431500 1.100953
2 1.654500 -3.519561
2 2.163000 6.730668
2 3.087200 -9.073041
2 4.657400 7.478326
2 6.904200 -3.261827
1 10.147800 .076227
0 47.025800 -.007474
Au g
2 2.070700 -.006998
2 5.287800 .008684
2 13.286100 .074875
2 38.225000 .601742
2 120.829500 1.616524
1 415.273300 2.676910
END
dft
mult 2
xc pbe0
direct
convergence diis 2
convergence nolevelshifting
- semidirect memsize 100000000
iterations 1000
end
set lindep:n_dep 0
- set lindep:tol 1.0d-6
task sodft energy
The output file is:
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 163.54 163540250
Stack Space remaining (MW): 111.66 111660032
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -7884.5863206700 -6.44D+04 2.98D+01 8.94D+01 6334.7
1.69D-01 8.94D+01
d= 0,ls=0.0,diis 2 -7891.9981962670 -7.41D+00 6.89D+02 1.25D+01 12275.9
6.76D+02 1.25D+01
d= 0,ls=0.0,diis 3 -6930.9339644882 9.61D+02 7.68D+01 5.41D+05 21069.9
9.15D+01 5.41D+05
d= 0,ls=0.0,diis 4 -6687.3234788920 2.44D+02 1.04D+03 7.06D+05 30131.9
1.04D+03 7.06D+05
d= 0,ls=0.0,diis 5 3967.3284565419 1.07D+04 8.79D+02 2.86D+05 38647.1
8.78D+02 2.86D+05
d= 0,ls=0.0,diis 6 19803.8589373688 1.58D+04 5.16D+02 6.55D+05 46846.8
5.16D+02 6.55D+05
d= 0,ls=0.0,diis 7 1860.5124113727 -1.79D+04 6.37D+02 5.01D+05 55291.2
6.37D+02 5.01D+05
d= 0,ls=0.0,diis 8 17618.2307018081 1.58D+04 3.24D+02 3.24D+05 63667.0
3.24D+02 3.24D+05
d= 0,ls=0.0,diis 9 22353.0393877535 4.73D+03 2.66D+02 9.29D+04 72428.4
2.66D+02 9.29D+04
d= 0,ls=0.0,diis 10 6648.7050728123 -1.57D+04 1.61D+02 9.48D+04 80767.0
1.61D+02 9.48D+04
d= 0,ls=0.0,diis 11 1688.8423437193 -4.96D+03 1.44D+02 4.62D+04 89204.5
1.44D+02 4.62D+04
d= 0,ls=0.0,diis 12 22821.3011819762 2.11D+04 1.51D+02 7.85D+04 97802.3
1.51D+02 7.85D+04
d= 0,ls=0.0,diis 13 17166.4101493446 -5.65D+03 1.48D+02 7.24D+04106162.9
1.48D+02 7.24D+04
best wishes,
Hugh
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