[Pw_forum] no scf started for huge system

Thu Jul 9 15:28:42 CEST 2015

Hello,

I would like to check convergency but my scf calculations do not start...

I need a huge cutoff because my cell contains 236 atoms and is pretty huge.

On my own Pc (with just 4 procs) I found out that with cutoffs lower than 200 I'm far, far away from convergence.

Thanks and Regards

Stephan

-----Original message-----
From: Gabriel Greene <gabriel.greene at tyndall.ie>
Sent: Thursday 9th July 2015 12:53
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] no scf started for huge system

Why do you need such a big wavefunction cutoff?  

ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence? 

--------------------------------
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Ludwig, Stephan [stephan.ludwig at pi1.physik.uni-stuttgart.de]
Sent: Thursday, July 09, 2015 11:48 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] no scf started for huge system

Hello,

I tried found out that when I increase ecutwfc to 400 I receive an error message:

Initial potential from superposition of free atoms

starting charge 875.99411, renormalised to 876.00000

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine diropn (3):
wrong record length
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
------------------------------------------------------------

Does anybody know what this means?

Thanks and Regards

Stephan

-----Original message-----
From: Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de>
Sent: Thursday 9th July 2015 12:42
To: Forum, PWSCF (pw_forum at pwscf.org) <pw_forum at pwscf.org>
Subject: [Pw_forum] no scf started for huge system

Hello

I try to do scf calculation for an organic salt with 236 atoms in a unit cell.

I'm working on a cluster using 45 procs for the calculation.

Within the allowed time span (2 days) these procs do not even start the scf cycles.

The last part of the output data is:

Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
NL pseudopotentials 20098.38 Mb ( 935488, 1408)
Each V/rho on FFT grid 243.00 Mb (15925248)
Each G-vector array 57.08 Mb ( 7481721)
G-vector shells 14.43 Mb ( 1891088)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
Each subspace H/S matrix 67.55 Mb ( 2104, 2104)
Each <psi_i|beta_j> matrix 11.30 Mb ( 1408, 526)
Arrays for rho mixing 1944.00 Mb (15925248, 8)

Check: negative/imaginary core charge= -0.000001 0.000000

Initial potential from superposition of free atoms

starting charge 875.99411, renormalised to 876.00000
Starting wfc are 704 randomized atomic wfcs

Then the job cancels due to time limit.

I want to be sure that this happens just because of the fact that the system is too huge and not because I made some bad mistake.

My input file looks like this:

&CONTROL
title = 'etot_vs_ecutwfc' ,
calculation = 'scf' ,
wf_collect = .FALSE.,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
/
&SYSTEM
ibrav = -12,
A = 32.783 ,
B = 7.995 ,
C = 11.170 ,
cosAB = 0 ,
cosAC = -0.132602381688 ,
cosBC = 0 ,
nat = 236,
ntyp = 5,
ecutwfc = 200,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
conv_thr = 1.0D-8
/
ATOMIC_SPECIES
H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
S 5.52835 0.29521 2.16999
S 21.91985 4.29246 2.16999
S 4.78777 7.69929 7.70567
S 21.17927 3.70204 7.70567
S 8.91117 6.37745 3.91040
S 25.30267 2.38020 3.91040
S 8.17058 1.61705 9.44608
S 24.56208 5.61430 9.44608
S 8.53628 0.30838 1.68728
S 24.92778 4.30563 1.68728
S 7.79569 7.68612 7.22296
S 24.18719 3.68887 7.22296
S 5.91488 6.35256 4.41083
S 22.30638 2.35531 4.41083
S 5.17429 1.64194 9.94651
S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
S 22.77175 0.24544 7.42335
S 6.38025 4.24269 7.42335
S 23.51233 7.74906 1.88767
S 7.12083 3.75181 1.88767
S 22.41272 6.31548 5.17143
S 6.02122 2.31823 5.17143
S 21.67213 1.67902 10.70711
S 5.28063 5.67627 10.70711
S 19.75130 0.27959 7.86510
S 3.35980 4.27684 7.86510
S 20.49188 7.71491 2.32941
S 4.10038 3.71766 2.32941
S 19.39879 6.33792 5.62425
S 3.00729 2.34067 5.62425
S 20.13937 1.65658 0.08857
S 3.74787 5.65383 0.08857
S 25.96310 0.08881 6.99046
S 9.57160 4.08606 6.99046
S 26.70368 7.90569 1.45478
S 10.31218 3.90844 1.45478
S 25.56056 6.28376 4.68983
S 9.16906 2.28651 4.68983
S 24.81997 1.71074 10.22551
S 8.42848 5.70799 10.22551
S 12.08748 6.57702 3.54505
S 28.47898 2.57977 3.54505
S 11.34689 1.41748 9.08073
S 27.73839 5.41473 9.08073
S 11.74373 0.68898 1.53781
S 28.13523 4.68623 1.53781
S 11.00315 7.30552 7.07349
S 27.39465 3.30827 7.07349
C 2.50124 7.97352 2.72134
C 18.89274 3.97627 2.72134
C 1.76066 0.02098 8.25702
C 18.15215 4.01823 8.25702
H 2.98979 0.63970 2.22534
H 19.38129 4.63695 2.22534
H 2.24920 7.35480 7.76102
H 18.64071 3.35755 7.76102
H 1.85588 0.41427 3.28266
H 18.24738 4.41152 3.28266
H 1.11530 7.58023 8.81834
H 17.50680 3.58298 8.81834
H 2.05231 7.38359 2.11352
H 18.44381 3.38634 2.11352
H 1.31173 0.61091 7.64920
H 17.70323 4.60816 7.64920
F 32.09159 6.20228 3.55280
F 15.70009 2.20503 3.55280
F 31.35101 1.79222 9.08848
F 14.95951 5.78947 9.08848
F 31.99917 0.61481 3.45094
F 15.60767 4.61206 3.45094
F 31.25859 7.37969 8.98662
F 14.86709 3.38244 8.98662
F 30.39326 0.65482 5.22458
F 14.00176 4.65207 5.22458
F 29.65268 7.33968 10.76026
F 13.26118 3.34243 10.76026
F 30.47339 6.23106 5.35854
F 14.08189 2.23381 5.35854
F 29.73280 1.76344 10.89422
F 13.34130 5.76069 10.89422
F 29.96030 7.30601 3.28598
F 13.56880 3.30876 3.28598
F 29.21972 0.68849 8.82166
F 12.82821 4.68574 8.82166
F -0.26088 7.52461 5.52461
F 16.13062 3.52736 5.52461
F -1.00147 0.46989 11.06029
F 15.39003 4.46714 11.06029
C 4.77264 7.25965 3.40666
C 21.16414 3.26240 3.40666
C 4.03205 0.73485 8.94234
C 20.42355 4.73210 8.94234
C 7.12868 7.79932 2.56191
C 23.52018 3.80207 2.56191
C 6.38809 0.19518 8.09759
C 22.77959 4.19243 8.09759
C 24.86295 7.22306 5.97079
C 8.47145 3.22581 5.97079
C 25.60353 0.77144 0.43510
C 9.21203 4.76869 0.43510
C 18.61690 7.45190 6.77235
C 2.22540 3.45465 6.77235
C 19.35749 0.54260 1.23667
C 2.96599 4.53985 1.23667
C 11.00638 7.55584 2.60731
C 27.39788 3.55859 2.60731
C 10.26580 0.43866 8.14299
C 26.65730 4.43591 8.14299
C 9.65436 7.44215 2.72245
C 26.04587 3.44490 2.72245
C 8.91378 0.55235 8.25813
C 25.30528 4.54960 8.25813
C 16.66566 0.56358 7.82192
C 0.27416 4.56083 7.82192
C 17.40624 7.43092 2.28624
C 1.01474 3.43367 2.28624
H 17.33387 0.90270 8.42088
H 0.94237 4.89995 8.42088
H 18.07446 7.09180 2.88520
H 1.68295 3.09455 2.88520
H 15.99844 0.08734 8.32234
H -0.39307 4.08459 8.32234
H 16.73902 7.90716 2.78666
H 0.34752 3.90991 2.78666
H 16.25380 1.29452 7.35581
H -0.13770 5.29177 7.35581
H 16.99438 6.69998 1.82013
H 0.60288 2.70273 1.82013
C 2.84149 6.31548 4.62008
C 19.23299 2.31823 4.62008
C 2.10091 1.67902 10.15576
C 18.49241 5.67627 10.15576
H 3.50975 5.72019 4.96440
H 19.90125 1.72294 4.96440
H 2.76917 2.27431 10.50008
H 19.16067 6.27156 10.50008
H 2.12009 5.80314 4.23922
H 18.51159 1.80589 4.23922
H 1.37951 2.19136 9.77491
H 17.77101 6.18861 9.77491
H 2.49999 6.86149 5.33308
H 18.89149 2.86424 5.33308
H 1.75941 1.13301 10.86876
H 18.15091 5.13026 10.86876
C 16.35379 6.90785 5.93536
C -0.03771 2.91060 5.93536
C 17.09438 1.08665 0.39968
C 0.70288 5.08390 0.39968
H 16.84589 6.32182 5.35300
H 0.45439 2.32457 5.35300
H 16.10531 1.67268 10.88868
H -0.28619 5.66993 10.88868
H 15.86389 7.54510 5.40947
H -0.52761 3.54785 5.40947
H 15.12331 0.44940 10.94515
H -1.26819 4.44665 10.94515
H 15.74245 6.39404 6.46678
H -0.64905 2.39679 6.46678
H 16.48303 1.60046 0.93110
H 0.09153 5.59771 0.93110
C 17.30660 7.62854 6.82992
C 0.91510 3.63129 6.82992
C 18.04719 0.36596 1.29424
C 1.65569 4.36321 1.29424
C 3.44486 7.19037 3.56498
C 19.83636 3.19312 3.56498
C 2.70427 0.80413 9.10066
C 19.09577 4.80138 9.10066
C 7.30907 6.93029 3.56166
C 23.70057 2.93304 3.56166
C 6.56849 1.06421 9.09734
C 22.95999 5.06146 9.09734
C 23.51465 7.25282 6.17782
C 7.12315 3.25557 6.17782
C 24.25523 0.74168 0.64214
C 7.86373 4.73893 0.64214
C 21.16001 7.74028 6.99710
C 4.76851 3.74303 6.99710
C 21.90060 0.25422 1.46142
C 5.50910 4.25147 1.46142
C 21.00252 6.87857 5.99071
C 4.61102 2.88132 5.99071
C 21.74310 1.11593 0.45503
C 5.35160 5.11318 0.45503
C 27.41664 7.76370 5.98186
C 11.02514 3.76645 5.98186
C 28.15722 0.23080 0.44618
C 11.76572 4.22805 0.44618
H 27.59489 0.54455 5.42718
H 11.20339 4.54180 5.42718
H 26.85431 7.44995 10.96286
H 10.46280 3.45270 10.96286
H 28.18126 7.63147 6.56310
H 11.78976 3.63422 6.56310
H 28.92184 0.36303 1.02742
H 12.53034 4.36028 1.02742
C 27.26323 6.60922 5.13933
C 10.87173 2.61197 5.13933
C 26.52265 1.38528 10.67501
C 10.13115 5.38253 10.67501
H 27.61795 5.83339 5.59879
H 11.22645 1.83614 5.59879
H 28.35854 2.16111 0.06311
H 11.96704 6.15836 0.06311
H 27.78169 6.73853 4.33001
H 11.39019 2.74128 4.33001
H 27.04111 1.25597 9.86569
H 10.64961 5.25322 9.86569
C 13.44202 0.18298 1.85556
C 29.83352 4.18023 1.85556
C 12.70144 7.81152 7.39124
C 29.09294 3.81427 7.39124
H 13.72839 7.55876 1.16581
H 30.11989 3.56151 1.16581
H 12.98780 0.43574 6.70150
H 29.37930 4.43299 6.70150
H 14.02273 0.95930 1.82235
H 30.41423 4.95655 1.82235
H 13.28214 7.03520 7.35803
H 29.67364 3.03795 7.35803
C 13.55775 7.53144 3.17416
C 29.94925 3.53419 3.17416
C 12.81716 0.46306 8.70984
C 29.20866 4.46031 8.70984
H 13.68661 0.21518 3.85616
H 30.07811 4.21243 3.85616
H 12.94602 7.77932 9.39184
H 29.33752 3.78207 9.39184
H 14.33307 6.94883 3.18191
H 30.72457 2.95158 3.18191
H 13.59248 1.04567 8.71759
H 29.98398 5.04292 8.71759
K_POINTS automatic
1 2 2 0 0 0

Has anybody made similar experiences? Any ideas how to come at least to a scf calculation?

Does anybody know any tricks and hints for huge systems?

Thanks and regards

Stephan

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