Dear Users
I am running optimization for a ternary half metallic ferromagnet at 75
doping. But I am unable to get the minimum energy point in the parabolic
curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated
k-points were 12 like this:
symmetry operations without
Dear Laurence Marks and other members.
I installed ifort compiler in system files as root and after successful
installation of wien2k in home, I get this message while configuring w2web.
bash: /home/masood/wien2k/w2web: /usr/bin/perl: bad interpreter: No such
file or directory
There are some
You likely need to install perl (Ubuntu: sudo apt-get install perl).
On 1/22/2014 5:12 AM, Naseem Hassan wrote:
Dear Laurence Marks and other members.
I installed ifort compiler in system files as root and after
successful installation of wien2k in home, I get this message while
configuring
Thanks a lot Sir. It worked like charm.
On Wed, Jan 22, 2014 at 8:24 PM, Gavin Abo gs...@crimson.ua.edu wrote:
You likely need to install perl (Ubuntu: sudo apt-get install perl).
On 1/22/2014 5:12 AM, Naseem Hassan wrote:
Dear Laurence Marks and other members.
I installed ifort
The changes is ETEST/CTEST are not relevant, ignore them.
You probably setup the cell badly, with inappropriate lattice parameters or
symmetry. Use a viewer (e.g. Xcrygen) to look at it and check the
interatomic distances.
__
Laurence Marks
Dept Mat Sci Eng
Dear Prof. Blaha,
Please let me know why there is not a program for finding minimum of c/a or b/a
ratio with Wien2k Package when we optimize c/a or b/a.
eplot program can show curve of Energy Vs. c/a but it doesn't find minimum of
c/a.
Please guide me
With best
Mahdi
Yes, in the future, this type of question should be asked in the
xcrysden mailing list [http://www.xcrysden.org/XCrySDen.html#mailing-list].
However, it should be fairly obvious what is wrong. It cannot find the
libXss.so.1 library, so you need to install it with sudo apt-get
install libXss1
Dear all,
I noticed that for paramagnetic calculations with orthorhombic unit cell
and sometimes also for tetragonal unit cell Wien2k seems to work with
Spin-down files.
I use Wien2k v.13, example system is orthorhombic FeSe,
nonmagnetic/nonspinpolarized calculation. All values initialized to
Dear Sir,
Sorry for becoming greedy. Thanks a million.
Your's Obediently
Naseem
On Wed, Jan 22, 2014 at 9:25 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Yes, in the future, this type of question should be asked in the xcrysden
mailing list [http://www.xcrysden.org/XCrySDen.html#mailing-list].
No, wien2k does NOT use *dn files in a non-spinpolarized calculation.
Therefore you either do not see these files, or if present, they are empty
(some programs test if such a file is non-empty, therefore they may be present).
As you noticed, the only exception are the *rspdn and vspdn_st files,
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