Dear Yasir Ali
Please use XCrysden for calculating the 3D electron density distribution
in WIEN2k. It can handle spin polarized cases as well.
Regards
Sharat Chandra
On Thu, 18 Jul 2013, Yasir Ali wrote:
Date: Thu, 18 Jul 2013 22:16:35 -0700 (PDT)
From: Yasir Ali yasiralikhan...@yahoo.com
What do you think if you apply a field of 100 Ry ???
Am 18.07.2013 08:40, schrieb Yasir Ali:
Hi dear wien2k users and dear P. Blaha
I am just struck with error. i am using an external electric field and
during run_lapw it gives CORE error. when i opend the error file, it
gives a message like
I suppose you used -orb ???
initso told you, that you have to deal with indmc/inorb yourself.
I suppose you have a case.indm ??
SO needs a case.indmc.
cp case.indm case.indmc
However, when so has splitted your atoms, it could be that you need to
edit the indmc (and inorb) file and add
Dear Peter,
When we prepare for case.inso, there is one line for the direction of
magnetization denoted by h, k, l, which have values like
0 0 1.
For fcc or bcc cubic lattice, are these values defined with respect to the
vectors of primitive cell or the vectors of the conventional unit cell?
Dear All,
I found a bug in the qtl package.
SRC_qtl/transf.f should be debugged as following
==
In the very beginning, the definitions of s3, s5 are missing
s2=sqrt(2.)
*
Respected Users
I am applying GGA+U technique to considered compounds. In order to select
proper value of U for specific material, I am changing the value of U from
2eV to 10eV with a step of 1eV. I was expecting that on increasing U value
in the range 2-10eV, a value of U will appear where the
Hi,
I have never heard that the proper value of U is the one when the band gap
starts to decrease. Usually the value of U is chosen such that the
calculated properties (e.g., band gap or magnetic moment) agree with
experiment.
F. Tran
On Sat, 20 Jul 2013, Zaid wrote:
Respected Users
I am
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