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
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
Thank you very much for your consideration.___
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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
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
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
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
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
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.
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
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.
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
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
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