? Thanks in advance.
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Could you post the case.struct, the details of the initialization and
your run_lapw command?
I would like to try to reproduce this, as we are facing a similar
problem with 12.1 in some large cells that are not so comfortable for
further testing (in our case, it happens only with FOR in
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I don't understand your question.
You cannot do a calculation with one electron more or less on some atom.
It will come out. This is what is called ab initio.
Am 01.10.2012 18:03, schrieb mostefa djermouni:
Dear Prof. Peter Blaha sir,
/I asked this quetion/ in past messages, but with
I'd expect something else went wrong. The error in line 518 in fermi.F is
atypical.
Are your input files ok ? Are your eigenvalues from lapw1 reasonable ?
Am 01.10.2012 15:43, schrieb yedu kondalu:
Dear users and experts,
So far, we are doing calculations using WIEN2k 11.1 version and we
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