Dear Yukio Watanabe,
I am taking this to the Wien2k mailing list for the benefit of other users.
On 07/03/2016 08:27 AM, Yukio Watanabe wrote:
> After the standard scf, I could go to "write_inwplot" without error
> messages. In the next step, I encountered the following error:
>
>
As posted previously, probably nobody can help you with the information
that you have provided [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14046.html ].
Error in LAPW2DM is usually because the calculation fails the spin orbit
determinant (so-det) check [
Hi dear wien users
When I run my calculations in GGA+U approach, I contact to a problem in
first sycle of my run: error in lapwdm
my calculations are in presence of spin orbit interaction and my case is
Np0.03Sc0.97PdBi. I send this email for the second time, please help and
guide me to solve this
Hi Dear all.
I did experimental research and simulation of solid materials: FeNi, FeNiCo,
AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate the structural ,
elastic, electronic and optical properties of some recently developed solid
materials. i downlaoded the latest version of
Please help!!
I have a work station Dell Precision T5500 with two processors each 6 core and
16 G-Ram.
The problem that i can not complete the Wien 2k setup on my system, my
operating system is Scientific Lunix 7.
Please help my to make this step.
Thank you
Yours
Mohammed Said Abu-Elmagd
You need to explain where you are in the setup and what the problem
(error message) is.
On 9/17/2015 9:51 AM, Mohammed S. Mohammed wrote:
Please help!!
I have a work station Dell Precision T5500 with two processors each 6 core and
16 G-Ram.
The problem that i can not complete the Wien 2k
Thanks sir F. Tran.
Please sir could you help me to provide the email address of any specialist who
can work here in Europe. So that i should contact with him/her for GW method.
With best regards
Kalsoom
On Thursday, February 6, 2014 1:38 PM, t...@theochem.tuwien.ac.at
Dear All
Please some one help me that can i do calculation using GW method in Wien2k. If
yes then how please help me.
with best regards
Kalsoom___
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There is no GW module officially included in WIEN2k, but a separate
GW code being developed by Mr. Hong Jiang:
http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html
Be aware that GW calculations require important computational ressources.
F. Tran
On Thu, 6 Feb 2014, kalsoom Khan wrote:
Dear All
In the attachment there is CIF file, i want to run the SCF but i failed, so
please some one help me that whats the problem.
with regards
K.K khan
413880.cif
Description: x-unknown/cif
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Did you enter the structure correctly into Wien2k for the R-3 spacegroup
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05100.html]?
Note: If you do cif2struct, setrmt, and save the structure in StructGen,
then you should see an incorrect structure with atoms overlapping in
Dear Wien Developers/ Mailing List Orgnaizers,
I have tried so many times to subscrib and recive from e-mails of mailing
list, but I just recive an e-mails as following context, all the times:
Send Wien mailing list submissions to
wien at zeus.theochem.tuwien.ac.at
To subscribe or
vahediha...@yahoo.com
To: wien at zeus.theochem.tuwien.ac.at
Sent: Tue, April 19, 2011 10:38:59 PM
Subject: [Wien] please help me
What can I do for investigating of system on antiferimagnetic state?
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What can I do for investigating of system on antiferimagnetic state?
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As I said in my previous mail:
A paramagnetic state of a 4f compound does NOT mean that one should do a
unpolarized calculation.
Even in the paramagnetic case, one has local moments on each Gd site, but
they are no longer long range ordered, but randomly oriented, thus there
is no net
Dear Prof Peter Blaha,
I have calculated spin polarised calculation in Gd(2*2*2)for Cd
impurity and the results,hyperfine field, magnetic moment,electric
field gradient reasonably matches with available literature.actually
I am interested to find out the electric field gradient of Cd in Gd at room
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