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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