[Wien] Bug in WIEN2k for more than 100 atoms running with SOC+OP

[Hernandez, Sarah Christine]

Hello!

I wanted to bring to your attention a bug in WIEN2k. I haven't upgraded to the newest version and maybe this has been fixed, but I would like to bring it to your attention. I am currently using version 17.1.

I have been trying to run a 107 atom system with SOC and orbital polarization. When the "x orb -up" and "x orb -dn" commands are invoked  the *.vorbup and *.vorbdn files read at the top "2  1107  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up" and "2 -1107  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin down," respectively. This can easily be fixed if there is a space between the 1 and 107, such that it reads "2 1 107  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up." I have tried this small fix and I am able to finish the SCF cycle without getting an error in lapwso -up -orb, but it is bothersome to fix it every time before it reaches lapwso -up -orb.

Please let me know if this has been fixed in the most updated version 19.1, if you will consider fixing this in a future version, or if there is another fix instead of me manually putting in the space while it is running.

Thank you,
Sarah Hernandez


Sarah C. Hernandez, Ph.D.
Los Alamos National Laboratory
MST-16: Nuclear Materials Science
P.O. Box 1663 MS E574
Los Alamos, NM  87545
Office: 505-667-9520
Cell: 505-500-2788

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