The WIEN2k 19.1 usersguide [1] on page 67 under section 5.1.4 has:
-dm -> calculate the density matrix (when -so is set, but -orb
is not)
That seems to indicate that the -dm needs -so to work (e.g., runsp_lapw
-dm -so). If you use "runsp_lapw -dm -orb", the program will probably
ignore the -dm switch and run fine. However, if you care about proper
usage it would seem to be "runsp -orb" without the -dm based on that
description in the usersguide.
On 21 June 2020, it looks like it was advised in the post [2] to use
-min [3,4]. Based on that, you might want to reconsider your use of the
min_lapw optimize.job line (min -I -j "run_lapw -I -fc 1.0 -i 40 ") in
your email below.
It looks like it would be fine to use for -orb [5,6] and spin
polarization, in optimize.job for simultaneous optimization of lattice
parameters and atomic positions [7], the following line:
runsp_lapw -orb -ec 0.0001 -cc 0.01 -fc 1 -min
However, if you encounter convergence problems, you might have to take
the advice [8,9] to try a crude convergence followed by a more refined
convergence such as:
runsp_lapw -orb -ec 0.1 -cc 0.01 -fc 4
save_lapw -d ${i}PreMin
runsp_lapw -orb -ec 0.0001 -cc 0.001 -fc 1 -min
[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html
[4]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html
[6]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html
[7]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html
[8]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html
[9]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html
On 6/22/2020 7:40 AM, shamik chakrabarti wrote:
Dear Wien2k users,
Whether this is the correct approach for
editing optimize.job to run simultaneous force optimization with *-dm
-orb and spin polarization* *on*;
runsp_lapw -dm -orb -ec 0.0001
min -I -j "run_lapw -I -fc 1.0 -i 40 "
# run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min
Looking forward to your response in this regard.
with regards,
On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti
<shamik15041...@gmail.com <mailto:shamik15041...@gmail.com>> wrote:
Should I edit the optimize.job file by the following way;
runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min
to run simultaneous optimization of force with -dm -orb switch on
On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti
<shamik15041...@gmail.com <mailto:shamik15041...@gmail.com>> wrote:
Thank you Sir. Your advice will be helpful.
With regards ,
On Sun, Jun 21, 2020, 12:50 Peter Blaha
<pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
YES ! Force optimization is MUCH more important than
anything else.
Lattice parameters are usually well known from experiment
(and more
accurate than DFT), but atomic positions are often NOT
well known
experimentally.
Exception: Some structures like NaCl have "fixed positions
by symmetry".
So you have to find out yourself, if you have forces.
How to do: Simply edit optimize.job and activate the
-min switch in
the run_lapw line.
ad 2): If your minimum is close enough to one of your
relaxed structures: no
However, whenever you change a,b or c, do a force
optimization.
On 6/21/20 9:01 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>
> I have two queries;
>
> (1) Should we have to do force minimization
*simultaneously* for each
> step (a) V optimization, (b) c/a optimization, (c) b/a
optimization for
> a orthorhombic crystal?
>
> (2) After a, b, c optimization should we have to do
force minimization
> again? (I think yes!)
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> _______________________________________________
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>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k:
http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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