[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

hassan jamnejad hassan.jamnejad at gmail.com
Fri Jan 1 21:14:14 CET 2016


Dear Prof. Peter Blaha,

I want to do a LDA+U calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my cluster . But the job
terminates with the following errors

in dayfile:

***  LAPW2 crashed!*

*1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w*

*error: command   /home/pars/wien2k/13.1/lapw2para -up uplapw2.def   failed*

in Lapw2.error file:
***  testerror: Error in Parallel LAPW2*

in upsumpara.error file:



*Error in SUMPARA *
in the same time if I run LDA+U calculation in serial mode the  SCF
calculation was run successfully. Also when  I just run LDA calculation in
parallel mode the  SCF  calculation was run successfully too. This means
neither LDA+U calculation nor parallel calculation have problem. Meanwhile
I searched in the mail list. I found some similar errors, but I could not
find my answer. Please suggest me how to rectify above errors?

Thanks in advance

Regards
H. Jamnejad
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