VASP 1st SCF is not done or OSZICAR/OUTCAR is broken

[Coiby Xu]

Dear USPEX Developers,

These days when I tried to run USPEX, it refused to continue for there are many scf calculation failures. When tracing the problem,  I find out it is caused by USPEX/src/FunctionFolder/AbinitCode/Read_VASP.m,

[nothing, results1] = unix('./getStuff OSZICAR " F= " 4');
[nothing, results2] = unix('grep F OSZICAR');
if isempty(results1) | findstr(results2,'Binary file')
%disp('VASP 1st SCF is not done or OSZICAR/OUTCAR is broken');
USPEXmessage(1102,'',0);
[nothing, nothing] = unix(['cp OUTCAR ERROR-OUTCAR-' ID]);

OSZICAR is a binary file and USPEX complains that it's broken. But when I look at OUTCAR ERROR-OUTCAR, it says SCF is finished. I don't know why this problem occurs. I can't get any information from OSZIAR.

  64 F= -.13425572E+03 E0= -.13425232E+03  d E =-.394235E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.113490873649E+03    0.20765E+02   -0.36351E+02   548   0.323E+02    0.207E+01
DAV:   2    -0.194403847953E+03   -0.80913E+02   -0.34230E+02   720   0.170E+02    0.699E+01
DAV:   3    -0.156839418025E+03    0.37564E+02   -0.14870E+02   718   0.929E+01    0.588E+01
DAV:   4    -0.139888801585E+03    0.16951E+02   -0.29515E+01   768   0.405E+01    0.294E+01
DAV:   5    -0.137458569042E+03    0.24302E+01   -0.89690E+00   736   0.228E+01    0.240E+01
DAV:   6    -0.136326005635E+03    0.11326E+01   -0.55000E+00   752   0.218E+01    0.225E+01
DAV:   7    -0.134944828301E+03    0.13812E+01   -0.62357E+00   792   0.195E+01    0.141E+01
DAV:   8    -0.134806737474E+03    0.13809E+00   -0.33888E+00   728   0.125E+01    0.110E+01
DAV:   9    -0.134632634130E+03    0.17410E+00   -0.22833E+00   824   0.117E+01    0.865E+00
DAV:  10    -0.134592311780E+03    0.40322E-01   -0.67150E-01   760   0.576E+00    0.836E+00
DAV:  11    -0.134478360848E+03    0.11395E+00   -0.11331E+00   824   0.705E+00    0.783E+00
DAV:  12    -0.134338373645E+03    0.13999E+00   -0.78075E-01   808   0.575E+00    0.379E+00
DAV:  13    -0.134413306361E+03   -0.74933E-01   -0.69636E-01   752   0.515E+00    0.642E+00
DAV:  14    -0.134299142477E+03    0.11416E+00   -0.46683E-01   783   0.452E+00    0.171E+00
DAV:  15    -0.134333020480E+03   -0.33878E-01   -0.19451E-01   752   0.332E+00    0.389E+00
DAV:  16    -0.134315234692E+03    0.17786E-01   -0.96534E-02   624   0.238E+00    0.305E+00
DAV:  17    -0.134295638480E+03    0.19596E-01   -0.40774E-02   440   0.162E+00    0.160E+00
DAV:  18    -0.134288744423E+03    0.68941E-02   -0.21956E-02   360   0.126E+00    0.452E-01
DAV:  19    -0.134289475738E+03   -0.73131E-03   -0.85749E-03   328   0.561E-01
  65 F= -.13428948E+03 E0= -.13428602E+03  d E =-.427991E+00

I also notice the if statement `findstr(results2,'Binary file')` is introduced after USPEX 9.4.4.

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Best regards,

Coiby

[Qiang Zhu]

I am suspecting that there was something wrong with your OSZICAR.

If you open OSZICAR, and check it carefully, you might observe something abnormal.

Perhaps, two vasp processes attempted to write some results in the same OSZICAR.

Therefore, the command of 'grep F OSZICAR' doesn't work.

This happens when you didn't set the checkStatus.m file correct. Although the Vasp job is still running, USPEX thought it has been done and submits another vasp job in the same directory, which makes OSZICAR is not readable.

Qiang

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Qiang Zhu (Research Assistant Professor)
ESS 365
Department of Geosciences
Stony Brook University
NY 11794-2100

http://uspex.stonybrook.edu/qzhu.html