As far as I remember, xcrysden does not support -so
It wants to read the eigenvalues from a filecase.output1
However, with spin-orbit the program lapwso creates case.outputso.
Thus, try to fool xcrysden by cp case.outputso case.output1
(and use a similar trick for parallel calc.)
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1) a first clue you find in the usersguide (Sec. 7.4.3, description of
lines 5 and 6)
2) if more explanation is needed, you might google the mailing list
archive for relativistic local orbital (many hits)
3) and in the collection of papers at www.wien2k.at/papers/index.html
you can search
Dear Jian-Xin,
The Fermi surface can not be plotted from a parallel calculation because
XCrysden needs the eigenvalues from a single case.output1* file. From a
parallel calculation a separate case.output1* file is produced for each cpu.
So to solve the problem you need to write a small script
Thanks for the good clues, Stefaan.
I got my answers.
Suddhasattwa
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Friday, January 15, 2010 5:16 PM
To: A Mailing list for WIEN2k
Dear David and Prof. Blaha,
I used cat command to glue all files case.output1_* into a single file
case.output1 and it worked fine.
I didn't use the awk program yet. If David have such a program, I
would like to have it.
You may send it directly to jxzhu at lanl.gov.
Thanks a lot for the
Dear Prof. Blaha,
It works!
Do you have a comment on my following observation?
Also I noticed in the case folder, the case.in1c is empty but the
case.in2c is not empty.
It was just because of the file case.in1c being empty that I failed
to run x kgen -so.
Of course, I also failed to
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