First of all thank you very much sir for replying me . I have run lapw1
-up -p and lapw1 -dn -p before entering into the lapw2 as you per your
suggestion in archive. Still I am facing the same problem . But I would
like to let you know that
I have run x *lapw1 -up -p *and x* lapw1 -dn -p
Dear Blaha
Yes, case.in2c file exist
--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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Ref: Electronic Structure, Chemical Bonding, and Finite-Temperature
Magnetic Properties of Full Heusler Alloys
Authors: YASEMIN KURTULUS, MICHAEL GILLEßEN, RICHARD DRONSKOWSKI*
DOI 10.1002/jcc.20308
online in Wiley InterScience (www.interscience.wiley.com).
Ref to the article (Page 93)
Dear wein 2k users,
Greetings.
I have been working on full heusler alloys. I have performed optimization
calculation for a compound in non magnetic and in spin polarisation (FM
state). I
I also wanted to perform AFM calculation. With the help of the user guide
and with some mail threads in the
Dear all,
While doing *DOS* calculation in *spin-orbit coupling *case, I encounter
with an error with message
running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w
I ran all the command prompt systematically but
Dear Peter,
I apologize for late reply - I was travelling with a very limited access to
email ...
Thank you very much for your clarification. Yes, I understand now, I was
really mixing 2 different concepts - the spectrum quality (profile) and the
energy of the core levels. If I understand you
Dear Laurence Marks
I put 4 spaces before the 496 in case.in2, my problem Did not solve.
please help me again
--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
As far as I know, KTP is a material for frequency-doubling due to
non-linear optical effects. This implies, that there should be no
inversion symmetry.
Consequently, the relevant file is case.in2c and not case.in2.
In fact, a case.in2 file should not even exist !
lsi
What do you see ?
Dear Wien2k community,
I would like to thank so many hints !
The problem is solved ! The solution was one suggested by Lyudmila
Dobysheva : reboot the nodes. We will never know the origin of the problem,
but, honestly, I do not care !
"There are more things in heaven and earth, Horatio,
Did you run the lapw1 steps before that [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
]?
On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
Dear all,
While doing *DOS* calculation in *spin-orbit coupling *case, I
encounter with an error with message
running
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