I'll be waiting for Dr. Polak's code.
Dr. Sanjeev Kumar Srivastava
Department of Physics
Indian Institute of Technology Kharagpur
Ph.: 0091-3222-283854 (Office)
Can I still get help with the ubs_dots.m execution problem I mentioned earlier
so that I can at least run the tutorials on fold2Bloch? The contents of the .m
file I have got are appended below as suggested earlier.
During initialization I got the following problem, please help me in fixing
the following error
WARNING:0.383 Mo CORE electrons leak out of MT-sphere
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation
Dear WIEN2k users,
I would like to ask a question about the DOS calculations with WEIN2k.
I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the user
Also, I tried to check wether or not the integral of DOS is
Sending the struct file alone might not help, because how should we know
"what you want to do" ?
You have to describe your problem, say where you got the "input" to your
struct file and then attach it to the mail.
PS: Make sure to send everything only as text, no html, as there is a
Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file to
On Wed, May 18, 2016 at 3:09 AM, Peter Blaha
> Your sphere radii are much too small (RMT of Mo ??).
> This comes because your
Your sphere radii are much too small (RMT of Mo ??).
This comes because your structure is wrong: Bohr/angstroem; wrong
positions, coordinates in wrong setting, ...
On 05/18/2016 10:17 AM, sikander Azam wrote:
During initialization I got the following problem, please help me in
The DOS does not include the core electrons.
28 electrons minus 12 core electrons = 16
On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote:
Date: Wed, 18 May 2016 15:46:54
From: Toshiyuki Fukumoto
Reply-To: A Mailing list for WIEN2k
Dear usersI have just finish installation of wien2k code, but when I start with
x nn it writes x nn failed. Please can someone help me. Thanks for your help
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I am working on six cubic metallic systems. I did total energy calculations
with including spin-orbit coupling and without including spin-orbit
coupling. The energy difference between these two type of calculations is
0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry,
Dear WIEN2k users,
Thank you very much for your kind answer, Dr. Tran.
Now, please let me ask some other questions.
In the non-spin polarized case,
I also calculated DOS of Ca3SnO with the spin-orbit interaction.
Then, I got the "case.outputt" file with following statements,
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