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Dean
School of Physical Sciences
Mizoram University
Aizawl 796004 Mizoram
INDIA
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Dear Wien2k users,
I am having a problem with a supercell calculation:
- I am running wien version 11.1 (Release 14/6/2011) on a Intel XEON
X5650 @ 2.67Ghz (2 Processors), 24Gb RAM with operating system Ubuntu
64bit, fortran compiler ifort 11.1.073 and math libraries R_LIB
(LAPACK+BLAS):
: 7707 bytes
Desc: not available
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It could be that there is some error in your file. One test might be
to use LAPW instead of APW+lo and see if that runs (a single
iteration). If it does then your structure is OK. Please check the UG
if you are unclear what to change in case.in1
Some comments that might be helpful:
I believe that
Thanks for the fast reply!
As suggested I tested using LAPW instead of APW+lo first (changed all
switches to 0 in case.in1_st) but it didn't work.
I have LO terms for d-levels and tested changing to LAPW only for them
(see below) - no success either...
here is the content of my .in1_st file (lines
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