/usr/local/codes/v13.1/opticcpara -c -so optic.def failed
,Thank you
Mitra Narimani
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com
I used number 2 for line switch, the problem of my band structure is that
in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I change the jatom or jtype or size of heavior plotting, my band
structure doesnt have any change and remain same as defult and s, p, d, f
characters not be
Hi dear Belaha
I carried out anything that you and your coworkers said but I didnt reach
to any conclusion aboat my problem, I work with wien2k version 13.1. Is
maybe this problem from this version of wien2k? I used number 2 for line
switch, the problem of my band structure is that in line
0 1
Hi dear all
I want to calculate the electronic properties of
Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and
substitute one of Sc atom by Np, for band structur calculation dont have
problem, but when I want to characterize the s, p, d and f orbitals on band
structure, the
Hi yes, I change the first character corresponding to different atoms and
second corresponding to the s, p, d and f orbitals and change the size of
heavier plotting but the band structure is the same as before and defult of
wien.
Note, my supercell has 96 atoms and calculations are carried out by
I have tried the simple systems and nanolayers, and I calculated the band
structure of them but I have never run to this problem. please help me
Best regard.
2015-11-22 12:53 GMT+03:30 mitra narimani <m.nariman...@gmail.com>:
> yes I run x lapw2 -p -c -so -band -qtl, run of each step g
yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time
for example x lapw1 -up ... and x lapwso ...
while DOS of this calculation is carried out very well and the s, p, d and
f characters are determined very well.
2015-11-21 23:29 GMT+03:30 mitra narimani <m.nariman...@gmail.
Subject: Error in lapwdm in GGA+U approach
To: wien@zeus.theochem.tuwien.ac.at
Dear Gavin abo
Thank you for your reply
I run my calculations with version 13.1 of wien2k and RmtKmax= 8.5,
Gmax=12.5, k-point=350. Please guid me about any change in files. My case.
inso is:
WFFIL
4 0 0
-- Forwarded message --
From: mitra narimani <m.nariman...@gmail.com>
Date: 2016-04-13 12:54 GMT+04:30
Subject: Fwd: Error in lapwdm in GGA+U approach
To: wien@zeus.theochem.tuwien.ac.at
Subject: Error in lapwdm in GGA+U approach
To: wien@zeus.theochem.tuwien.
-- Forwarded message --
From: mitra narimani <m.nariman...@gmail.com>
Date: 2016-04-13 13:02 GMT+04:30
Subject: Fwd: Error in lapwdm in GGA+U approach
To: wien@zeus.theochem.tuwien.ac.at
-- Forwarded message --
Subject: Error in lapwdm in GGA+U app
Hi dear all,
I have a problem about my case in GGA+U calculations. My case is
Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is
in presence of spin-orbit interaction. I had an Error in lapwdm in first
sycle of my calculations. I referenced to this link in mailinglist : "
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 Gavin abo
I sent for you 3 email including case.inso and case.struct and version
of wien which I run with, but you did not any reply. please help and
guid me about this error
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Hello dear users
I have a problem about mBJ running of monolayer quantum well. I relax my
structure and run it within GGA approach. This process doesnt have any
error and everything goes well. But when I run this monolayer within mBJGGA
approach, in cycles after 8 or 9 the errors occur in lcore
I relaxed my structure within GGA and then run it by the GGA. When I run
mBJ on GGA runining, these errors occur.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
I relaxed my structure within GGA and then run it by the GGA. When I run
mBJ on GGA runining, these errors occur.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
Thank you for your response. But I have some questions? you say that the
mBJ is not technologically appropriate for monolayers or nanolayers with
vacuum. Are the results of mBJ for these cases unreliable? If we remove
case.in0_grr and correct the value in case.grr, are the results unreliable
Hello dear Wien2k users
I want obtain the changes of Seebeck coefficient versus temperature
in the special carrier concentration. Does anybody know how to get the
carrier concentration (n or p) in cm-3
for the strucure and what changes must be done in case. intranse for
this purpose. please help
Hello wien users
I have a question about the error bar in the band structure of monolayers?
How we can calculate the error bar in band structure? How can we calculate
the possible systematical/statistical error for the DFT simulations. My
calculations are based on DFT by wien2k within only GGA
Thank you for your response but I mentioned that I don't have any
experimental results to compare with. Do you mean I must also do my
calculations within LDA and compare the results with our previous results?
On Mon, Nov 4, 2019, 19:23 mitra narimani wrote:
> Hello wien users
>
20 matches
Mail list logo
