: binshao1118 at gmail.com
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Hi Wei,
Thank you for your comments.
But, how you could fix the compilation error #5012 Cannot open include file
'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?
Seems to be a limitation of the Vector Math Library (VML) and Vector
Statistical Library (VSL) functions in intel@ MKL@:
But, how you could fix the compilation error #5012 Cannot open include file
'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?
You have to setup your environment properly by sourcing two setup files for
compiler
and mkl.
I guess, siteconfig even recommends this to you, otherwise search the
It works. Thanks you.!
-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: viernes, 19 de noviembre de 2010 14:46
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] wien2k flags
Hi there.
For the potential (Delta-sol) in the reference
Phys. Rev. Lett. 105, 196403
(http://prl.aps.org/abstract/PRL/v105/i19/e196403)
Is possible use this potential in Wien2k?
Regards
Amilcar
Dear users
I'm starting my study of multilayer, I wonder if anyone has struct to help
me.
Phd Antonio Vanderlei dos Santos
We are running WIEN2k 2010 in Linux (binary version).
We have the this problem:
We are trying to run a example without inverse symmetry (GaAs).
The Wien2k generate the file $case.in1c and in2.c , but in the script
run_lapw in the part
lapw1c:
total_exec lapw1 $it0 -c $para $nohns
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local rotation matrix -
New local rotation matrix in global orthogonal system
new x new y new z
LOCAL ROT MATRIX: -0.7643046 0.6448554 0.000
0.6042329 0.7161574 0.3493153
0.2252578 0.2669833-0.9370053
---
correct and calculated the total Energy in a field along z. The MAE now is
the difference between that value and the one calculated with the field
perpendicular z. So you do a second calculation with that field
orientation.
And that's where things get tricky: you have to subtract two large
latest WIEN2k version. Maybe upgrading helps ?br
br
br
br
Am 05.06.2011 16:05, schrieb shamik chakrabarti:br
blockquote class=3Dgmail_quote style=3Dmargin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1exdiv class=3Dim
Dear Dr. Peter Blaha Sir,br
br
=A0 =A0 =A0As you have told we have
latest WIEN2k version. Maybe upgrading helps ?
Am 05.06.2011 16:05, schrieb shamik chakrabarti:
Dear Dr. Peter Blaha Sir,
As you have told we have tried the part of the calculations:
x lapw1 -c -up
x lapw1 -c -dn
.there is no
Thanks in advance
R.K.Thapa
India
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