[Wien] problem with run_lapw for complex cases

[Peter Blaha]

It could be, that you are using some WIEN2k_10 version, which has a bug 
in x_lapw. Either download the most recent version, or check the mailing 
list.
(Most likely a problem with the awk command, which should find inversion 
symmetry:
set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="c"};{if ($0 == "-1 0 
0") {getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c= 
""}}}}}};END{print c}'`
if !($?cmplx) then
   set cmplx=$cmplx1
endif


To recover, check which case.in* files are present. You have to delete 
case.in1 if it exists.

Am 22.10.2010 11:43, schrieb Maciej Pylak:
> Dear Wien2k Users,
> I am using Wien2k_10.01 version on Ubuntu 9.10 platform. I have met some
> difficulties during calculations of complex cases i.e. without inversion
> symmetry. First iteration of scf cycle goes without any problems, but in
> the second cycle instead of running lapw1c, lapw1 procedure started. I
> have noticed that in lapw2.def  the following lines are present (during
> the first iteration while lapw2c executing):
>
>   2,'case.nsh',    'unknown','formatted',0
>   3,'case.in1',   'unknown','formatted',0
>   4,'case.inso',           'unknown','formatted',0
>   5,'case.in2c',   'old',    'formatted',0
>
> I suppose there should be case.in1c file as unit 3, shouldn't it? So, my
> question is: how to fix it to get correct *.def files (I think that the
> problem is there, or maybe it is deeper)?
>
> I will be very grateful for all pieces of advice
>
> with best wishes
> Maciej Pylak
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671