[Wien] problem with run_lapw for complex cases

Maciej Pylak m.pylak at ipj.gov.pl
Fri Oct 22 11:43:16 CEST 2010


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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