Only 'case.symmat1up' was written. Why?
Might be because you have K in case.inop, and the Wien2k user guide
says For K, L1, and M1 edges, *only* case.symmat1up is written
...why X Joint in the later step giving error.
Might be due to the problem in the joint section of x_lapw in Wien2k
Dear WIEN2k Users and Prof Blaha,
Thank you very much for your useful discussion. After
going
through the solutions given by you, I performed my calculations, and found
out the following things:
*1. For XANES: If my structure file contains atoms with**
1. For XANES: If my structure file contains atoms with
multicplicity 1 (in my case, 3), then after making the supercell
(1x1x2), if I remove one 1s electron from Fe1, it actually creating 3
core-holes instead of 1 (inside the supercell). So How should I create
the case.struct
I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of
time making the fixes to the 11.1 source code that have already been
corrected in 12.1.
I see the following possible problems that can be avoided by using 12.1
instead 11.1.
In your step 4, you are using runsp_lapw for a
run_lapw and runsp_lapw are different script files. Are both your runs
with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so that it
is always normal unless you manually change it in
2013 15:23:08 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs with
runsp_lapw with a case.in1c file
: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your
runs with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
Ok, it looks like -so always runs as complex with runsp_lapw, but it could
affect a complex runsp_lapw calculation without -so
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