Thanks for bringing this issue up. I made modifications to the MATLAB
script that plots the unfolded band structure. It contains now a variable
FOLDS = [1 2 3] that represents an arbitrary multiplicity selected when
constructing a supercell. The updated script is located at
https://github.com/rubel
If the error is really caused by gfortran and not by an "user-error",
you can fix it by:
cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by "write(21".
Then recompile:
make and
cp mixer ..
Peter Blaha
On 01/21/2016 12:49 PM, said chibani wrote:
So thank
Dear WIEN2k users,
please find below an annoucement for the SPSSM 2016 conference in Nantes in
July.
Best regards
Florent
Message transféré
Sujet : SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second
announcement
Date : Tue, 12 Jan 2016 17:10:08 +
De :SPS
What almost certainly happened is that there was an earlier error, before
the mixer. Do "cat *.error" to find out what failed.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.
So thank you but I don't understand this solution give me simple ou easy
solution if you have another compiler like ifort please pass to me because
I have just gfortran it does not work
2016-01-21 7:42 GMT+01:00 Gavin Abo :
> I don't have a code fix.
>
> However, my understanding from the inform
In addition to what Fabien was saying:
If you are using 14.2 there was a fix for the off-diagonal
matrix-elements and when doing LDA+U AND spin-orbit, one should
probably change
runsp -orb -so to
runsp -orb -so -orbdu
This is a suggestion from Jan Kunes, personally I have no experienc
Resp. Karel Vyborny
Thanks sir for the reply,
Regards
Sikander
On Thu, Jan 21, 2016 at 2:16 AM, sikander Azam
wrote:
> Resp. Gavin Abo
> Thanks sir for the reply, I got the point.
> Regards
> Sikander
>
> On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo wrote:
>
>> If you have the calculated rho/tau
Resp. Gavin Abo
Thanks sir for the reply, I got the point.
Regards
Sikander
On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo wrote:
> If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated,
> and the experimental conductivity, rho_experimental, you could use the
> equation given in th
With solids containing open d-shell, it is usually possible
to stabilize several solutions corresponding to different
occupations of the d-orbitals. Which solution one finds, may
depends on the electron density used at the beginning of the
SCF procedure. A good criteria is to choose the solution
This recipe should be taken with caution though. It effectively relies on
a single band picture of transport. In reality, relaxation times can
(and typically are) different for different bands crossing the Fermi
level. The plasma frequencies for individual bands should then be weighted
with the
If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated,
and the experimental conductivity, rho_experimental, you could use the
equation given in the "How can I calculate the conductivity" in the "1.3
Frequently Asked Question" section of the BoltzTraP UserGuide to
estimate what
Dear all,
I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the
results with different sequence of doing +U and SOC were different, i.e.,
if you first do +U calculation and then +SOC, the result is different from
that of first doing SOC and then +U. Shouldn't that be the same
Dear All
How i can obtain the value of tau from my calculated electronic
conductivity and from the experimental electronic conductivity.
Regards
Azam
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