[solved] 'LOPW' - Plane waves exhausted
Many thanks for the help!
It seems I was able to solve the problem by removing the LOs AND
setting the d-levels to LAPW for all atoms:
--
WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 104 (R-MT*K-MAX;
elements) for heavy elements at various volume changes for a
fixed spin moment.
Thanks and regards
Suddhasattwa
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Dear users.
I am needing to get a version prior to wien2k.
how can I
get
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This is not quite a solution, it instead verifies that there are
perhaps no other errors in your files.
I downloaded your file this morning and tested it myself, and I do not
reproduce the problem. I have an idea what the issue is, but I am not
certain so some questions:
a) What is the value of
N.B., to see what value it is using do grep -e :RKM *.scf
On Thu, May 3, 2012 at 8:37 AM, Laurence Marks l-marks at northwestern.edu
wrote:
This is not quite a solution, it instead verifies that there are
perhaps no other errors in your files.
I downloaded your file this morning and tested
I used your struct file,
init -b -numk 200
run -p -i 3
and I do NOT have any problems.
I can see that some check is active for k-point nr.10, but finally, by
automatically relaxing the orthogonality constrains, it runs without
problems.
Are you sure you applied the fixes supplied in the
Many thanks for your reply - the problem was that I did not
successfully update the lapw1 files in wienroot after compiling the
'new' lopw.f file in SRC_lapw1/ using 'make all'
(see my earlier email to the mailing list)
Sorry for the inconvenience!
2012/5/3 Peter Blaha pblaha at
Dear Sir/Madam,
I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo
for valence electrons. I got a warning message at the first iteration.
As I understand it, I need to change energy parameters in the case.in1
so as to avoid ghost band. However, the error message only appears in
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