In addition, check other past posts in the WIEN2k mailing list archive
and other WIEN2k outputs to that of the error files, such as the
dayfile, as they might provide additional hints on what is causing the
error. For example, one of the posts that might help with parallel
calculation troubleshooting is:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html
On 2/3/2021 3:44 AM, Peter Blaha wrote:
It is a bit hard to guess what could go wrong, since you are not
telling us how you parallelize (how your .machines file looks)
Since you say:
a) for smaller systems it works
b) sometimes it works
it could be a memory problem. Try to use less k-parallel processes and
while it is running, check with eg. "top" how much memory is used/free
in the lapw1 step.
Am 2/3/21 um 11:03 AM schrieb Murat Aycibin:
have been trying to run SCF of ZnO with Mg. I have built ZnO supercell
and replace one Zn with Mg. after that, i have done initial calculation.
everything is fine and no error. when i go for SCF i am getting below
error . I checked several times my inputs, everything looks like
fine, without supercell is working perfectly. And sometime with same
set up it is working also.
aycibin@aycibin-CELSIUS-M740:/media/aycibin/depo/Wien2k/znom$ cat
*.error
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
** Error in Parallel LAPW1
** LAPW1 STOPPED at Çrş 27 Oca 2021 15:40:55 +03
** check ERROR FILES!
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
Error in LAPW1
--
Yrd Doc Dr. Murat Aycibin
Van Yuzuncu Yil Universitesi
Fizik Bolumu
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