[Wien] parameters in case.inso for RLO

Bo Qiu 200210qb at gmail.com
Sun Mar 30 17:24:48 CEST 2008


Dear Users and Developlers,

I'm trying to consider the effect of RLO and include it in the calculations.
However, I'm not clear about two questions (take PbTe for instance):
1. PbTe conventional cell has 8 atoms, when I edit the case.inso, should I
list 8 lines for every atom or just two for inequivalent atom Pb and Te
respectively?

2. For " 1   -4.97      0.005       atom number,e-lo,de (case.in1), repeat
NX times", how can I choose e-lo value? Because it seems whatever value I
chose or no matter how many atoms (lines) I included, the calculation will
crash after several cycles:

>   lapw2 -c -so -p 	(00:55:42) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.267u 0.215s 0:16.16 2.9%	0+0k 0+0io 0pf+0w
error: command   /home/nanoenergy/a/qiub/WIEN2k/lapw2cpara -c -so
lapw2.def   failed

>   stop error


By the way, I'm using Wien2k_08, thanks a lot!


Sincerely,
Bo
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