Dear All
Can we use WIEN2K fto know about breaking point of material? I know to
calculate phonon spectrum (using phonopy) for the stability of material
but not breaking. Also some information from elastic constant (like C11 =
Young Mod.).
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Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAU
Dear users
I am trying to obtain transport properties of a magnetic material by BoltZtrap.
In case.intrans need to specify the valence electron.
Now in spin polarize calculation, the valence electron must split to up and dn
or the total valence electron must insert.
thanks.
Did you use run calculation with the -orb flag: runsp_lapw -orb
On Wed, 25 Nov 2015, Jihoon Park wrote:
Dear users,
I have tried to add GGA+U with different U values, but always get the same
total energies.
The steps that I did are as follows:
1. Do spin-polarized calculation.
2. setup spin-o
Dear users,
I have tried to add GGA+U with different U values, but always get the same
total energies.
The steps that I did are as follows:
1. Do spin-polarized calculation.
2. setup spin-orbit coupling and orbital pot (DFT+U) together.
3. Run
This procedure is very simple and straightforward, b
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 0.
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On 11/25/2015 02:11 PM, emami seyyed amir abbas wrote:
> Dear users
>
> I am trying to construct the case.energy as an input file for
> BlotZtraP. My normal calculations were performed in parallel. Now I
> want to use gather_energy.pl to generate case
Dear users
I am trying to construct the case.energy as an input file for BlotZtraP. My
normal calculations were performed in parallel. Now I want to use
gather_energy.pl to generate case.energy. Now, how can i run this program. What
is the command for doing this?
thanks
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Without more information it is unlikely that anyone can help. How many
k-pts, what RKMAX, did you check error files for lapw1, is it the struct
you sent earlier?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
C
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