dear users
I am working on Mn2NbAs compound. I set the starting spin configuration u-d-d
for Mn, Zr and As respectively. When i run the program the charge fluctuates
around 0.02 for more than 1000 iterations and finally do not converge (I stop
it). I change all of the initial parameters like
dear WIEN2K users
I am working on Mn2NbAs compound. I can volume optimize the structure
successfully and then obtain equilibrium lattice parameter. But i have a
problem when i want to run the compound with the equilibrium lattice
parameter. actually the charge convergence fluctuate around
On 02.07.2015 14:22, Seyyed Amir Abbas Emami wrote:
When i run the program the charge
fluctuates around 0.02 for more than 1000 iterations and finally do not
converge (I stop it).
...
But when i change the lattice parameter from 6.04 to 6.08 or
5.98 Angstrom the charge converged rapidly.
This
Thank you very much dear Lyudmila.
I think your suggestion is correct. But i have a question about
clmextrapol_lapw. How can i use this script. Is the below steps correct?
1- First i run the program with lattice parameter 6.08 or 6.98
2- save_lapw -d xxx
3-changing struct file (lattice paramete
You can probably figure out how to use clmextrapol_lapw by looking at an
optimize.job script:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html
http://www.mail-archive.com/wien%40zeus.theochem.t
Thank you very much for your consideration.___
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Now i have another question. What about if i suppose to change for example
RKmax or k-point or other parameter. I mean what is the procedure for running
clmextrapol_lapw. Is the following sequence correct?
1- First i run the program with lattice parameter 6.08 or 6.98
2- save_lapw -d xxx
3- x ds
Perhaps, someone with more experience using clmextrapol_lapw will
comment later. It is the weekend and in some places it may be a holiday
(Fourth of July weekend in the US).
Though, you can probably get the answer to your question through trial
and error. If you try the procedure and the scf
clmextrapol is only needed/used if the lattice and/or positions change.
RKMAX changes require nothing.
k-point sampling requires nothing except with -HF
RMT changes require clminter.
Best/safest is to always save the old version
---
Professor Laurence Marks
Department of Materials Science and
dear Gavin
On what you said about clmextrapol_lapw when only lattice parameter is changed
( i mean the procedure that you mentioned):
I read somewhere, that after run save_lapw , just changing the lattice
parameter to new one and running run_lapw, is sufficient. I do that and the
new l
Any converged result is valid.
Any method that works to obtain a converged result is correct - some
methods may be faster than others.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI
Frequently this is because there is something wrong with how you have setup
the physical model, e.g. RMT, RKMAX, k-points, U etc. However, since you
did not provide any of this information it is impossible to say anything
useful.
On Tue, Jun 23, 2015 at 12:16 PM, Seyyed Amir Abbas Emami <
a.a.em..
thank you dear Laurence for your reply.
I used these parameters:
RMT (Mn)=2.20 RMT (Nb)=2.32 RMT (As)=2.25 a.u.
RKmax=8
k-point=8000 points which lead to 256 special k-points.
cut-off energy = -6.5 and 7 Ry
mixing factor = default value.
and finally i do not use U potential.
__
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