[Wien] parameters in case.inso for RLO

[Bo Qiu]

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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