[Wien] Optimization of monoclinic structure

Shalika R. Bhandari prakas8 at gmail.com
Mon Oct 16 04:26:05 CEST 2017


Dear all, Thank you for your suggestions .
 Now I have a bit confusion like while optimizing monoclinic structure does
A, B,C,and GAMMA changes at the same time or we need to do them separately?
Also while running optimization, after first cycle it shows ERROR and stops
running. LIKE THIS..
46.9u 0.0s 0:47.75 98.4% 0+0k 3696+40656io 12pf+0w
1.3u 0.0s 0:01.59 89.3% 0+0k 73552+35336io 6pf+0w
clmextrapol_lapw has generated a new RELAX.clmdn
hup: Command not found.
changing RELAX.in2c
changing RELAX.in2_ls
changing RELAX.in2_st
changing RELAX.in2_sy
 LAPW0 END
SELECT - Error

>   stop error
ERROR status in RELAX_mon____1.00

I Want some more suggestions to resolve this problem sir.
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