Dear Users and developers
Space group of my structure is 38 /C2mm (orthorhombic). But this is not in
WIEN2k given space group. So what structure symmetry I should select?
Thank you in advance
Chami___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
st thing to check
would likely be: did
you add the -p switch to the run[sp]_lapw statement
in the optimize.job file that you are using for
the calculation?
On
2/27/2017 11:08 AM, shaymlal dayananda wrote:
> Dear developers
>
> I am using WIEN2k module which I am using
is in a
Dear developers
I am using WIEN2k module which I am using is in a supercomputer located
elseware and I remotely use it. I don't have a way to create my own machine
files, instead I use prepared machine files by them. They have linked those
scripts to my interface with different options. (such
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at]
Dear Developers and WIEN2k users
I am quite new to WIEN2k code even though have tried examples and have some
basic idea how to use it. I need your help to solve my problem regarding a
Hubbard U calculation.
I tried to include hubbard-U correction in the volume optimization of U2Mo, an
Dear developers and users
I was trying to do a volume optimization and scf calculation with spin
polarization in parallel mode. But my both the jobs crashes and I got the
following error file. However both cases run correctly when parallel mode is
removed.
the older WIEN2k versions (like 14.1) may have a
normalization issue. Therefore, it is up to you if want to take on the risk
and challenges yourself of using an old version instead of using 17.1. I
mentioned before about some of the headaches of trying to maintain an old
version of the code
x kram -up
Hope it helps. Ask me (preferably on my private email) if you also want to
check the input files.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 4 Jul 2017, shaymlal daya
Dear Dr. Abo And Dr. Bhamu
Thank you very much for your comments and advices. I was trying to follow your
instructions and waited to see their results before to reply.
After some efforts i could get case.vectorsoup, case.vectorsodn files are now
in my working directory. But still they are empty.
Dear Dr. Abo
Thank you very much for your advice. My calculation didn't crash when I change
case.inso with NX=0 and deleting NX1.So far I have run :
1. SCF with sp/hubbard-U/SO2. x kgen -so#changed TOT to FERMI in case.in2c
3. x lapw1 -up
4. x lapw1 -dn
5. x lapwso -up
6. x lapw2 -so -fermi -up
Dear Prof. Blaha and developers.
I am using Wien2k 14.1 version. I need to calculate the optical absorption
spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling and
hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.Now I want to
calculate the absorption
Dear Wien2k users
I am little bit confused with the definition of the calculated optical property
components. For instant, Im_epsilon_xx; what is the correct definition of this?
Is this the "IM_epsilon along x-direction when the external electric field is
parallel to x-direction?"
Further, if I
On Tuesday, June 19, 2018 5:52 PM, shaymlal dayananda
wrote:
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission script with interface, so I do it
manually.
I tested the scf calculation with
Dear Prof.Blaha
This is a reply to my original question
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But
I couldn't directly send the reply because it went for moderator approval two
times and didn't appear in the mailing list. So I am sending this as a new
mail.
Dear William
It is a error (messed up with another case.dayfile ) in the mail when I copy
the day file to the mail, other than that , the problem and the errors are the
same.
Thank youDaya
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission script with interface, so I do it
manually.
I tested the scf calculation with
orrtl errors
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html ]?
Kind Regards,
Gavin
On 6/19/2018 11:15 PM, shaymlal dayananda wrote:
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am try
On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda
wrote:
Dear Developers and users
I am in a trouble that I could not recover my problem yet.
I tried all of your suggestions. I am summarizing them below.
1. I finished runsp_lapw -NI -p -ec 0.0001 correctly and saved the files
Dear Developers and users
I am interested in calculating dielectric constant of several higher oxides.
Can I know which component of dielectric constant (electronic or ionic or
total) can be calculated by using WIEN2k.?
Also when will you release the new version of WIEN2k?
Thank you
Daya
Dear developers and users
I have a problem regarding the job script used to send the calculation to the
queuing system. I know that the formal job script for SRUM system is similar to
the one provided in the link here.
http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
However the job
Dear Prof. L. Marks
Thank you again. I will go through this.
Daya
On Friday, October 19, 2018 2:53 PM, Laurence Marks
wrote:
I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it
is not so easy!
On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda
wrote:
Dear
Dear developers and users
I need to generate a supercell for a CYZ structure for workfunction calculation
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b=
18 at 3:22 PM shaymlal dayananda
wrote:
Dear developers and users
I need to generate a supercell for a CYZ structure for workfunction calculation
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this
group. Hence I found two other methods to create the supercell.
: Re: [Wien] Qestion about DOS results
> Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
:MMI001: in 1=-0.00322
:MMI002: in 2= 0.71935
:MMI003: in 3=-0.00020 NM
...
10.12.2018 10:43, Peter Blaha wrote:
> I don't know the details, but for me it seems very unlikely, that the
> calculations a
Dear all
Sorry, my reply to the original mail chain is waiting for the moderator
approval! So I am sending this as a new email.
I have actually considered hubard-U (4.5 eV is included) and spin orbital
coupling also added. My
Dear Dr. Tran or any developer/user
I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA
calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC
method" section. I followed the following steps with TiC structure.
1. After creating the structure, I
Dear Dr. Tran and Dr. G.Abo
Thank you for your reply.
I noticed in :log that it has already completed with "Sat Dec 8 19:20:32 EST
2018> (x) lapw2 -all .5671450153 .5672550153"
Thank you
Shyam
On Sunday, December 9, 2018 9:45 AM, Gavin Abo wrote:
FYI, that error is probably
, not atom 1 ??
Did you apply U for atoms 2 ???
Please try the NiO example from the workshop exercises to understand how
to run GGA+U calculations.
Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:
> Dear developers and users
>
> I calculated the DOS for my system including spin polarization
:
What is the magnetic state that you obtained at the end of
the calculation? Is it really FM? What are the values of
the magnetic moments (:MMI in case.scf)?
On Sunday 2018-12-09 13:36, shaymlal dayananda wrote:
>Date: Sun, 9 Dec 2018 13:36:09
>From: shaymlal dayananda
>Reply-To: A Mail
is useless because the
discontinuity is zero.
F. Tran
On Friday 2018-12-07 22:14, shaymlal dayananda wrote:
>Date: Fri, 7 Dec 2018 22:14:39
>From: shaymlal dayananda
>Reply-To: A Mailing list for WIEN2k users
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] GLLB-SC pote
Dear developers and users
I calculated the DOS for my system including spin polarization, hubbard U and
SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS (
in literature they have a difference). But as in the attached picture I am
getting both are almost the same. Can
values included?
Can I do this manually by shifting the conduction band minimum obtained from
PBE calculation by a value of delta_x ?
Thank you
Shyam
On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda
wrote:
Dear Dr. Tran
Thank you very much. I got it.
On Saturday
33 matches
Mail list logo
