Dear WIEN2k users
I am using WIEN2k 13.1 version. I have a small doubt regarding plotting the
DOS.
Is it possible to plot t2g and eg states in different color? I am using
grace for plotting software.
Thanks Regards
Vijeta Singh
Research - Scholar
___
Sorry, in siteconfig, add to the end of your Compiler options:
-I/opt/intel/composer_xe_2013.0.079/mkl/include
-
I found in at least one module that mkl_vml.fi is needed earlier in the
compile stage:
Thank sir, i have copied the two file mkl_vml.fi and mkl_vml.f90 in the
directories lapw0, lapw1, lapw2, hf, mixer, and vecpratt, and the probleme is
resolved.Thank you for your help.
BOUTAIBA FaroukDepartement of PhysicsFaculty of ScienceUniversity of Science
and Technology of
Hello,
This is document in the FAC on wien2k website.
Two possibilities:
1- Either your mkl libraries do not have this file and you have to follow the
recommandation in the FAC;
2- Or, for some reason this file exists (search it in mkl directories) but is
not found when you build wien2k. This
Yes, you can plot...See User guide..
On 3/26/15, Vijeta Singh vijetasing...@gmail.com wrote:
Dear WIEN2k users
I am using WIEN2k 13.1 version. I have a small doubt regarding plotting the
DOS.
Is it possible to plot t2g and eg states in different color? I am using
grace for plotting
I do not think that there is a mistake in the flags. See what I have in the
OPTIONS file:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
Yes, this space group has 2 different settings.
Wien2k needs the one with inversion symmetry (it has a (-x,-y,-z)
operation (in the general 16h position), while the wrong setting has a
(1/2-x,1/2-y,1/2-z) instead.
when you compare the positions, you also see what you have to change:
2a:
Good, that means that the file mkl_vml.fi exists and can be opened.
However, I don't know why you still have the error that it cannot open
the file, when it can be opened.
The only things I can currently think of that could cause that are:
a) When you added the -I line in siteconfig to the
On Thu, Mar 26, 2015 at 02:51:13PM +0100, Ary Ferreira wrote:
Please,
I'm trying to use the makestruct script to build the structure of
tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the space
group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c =5.27 Ang.,
and
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