I hope you know that forces with hybrid-DFT are not supported.
So if you use MSR1a (optimizing Positions) and -hf I can well imagine
that you get overlapping spheres.
Go back to your original struct file. You can optimize Positions ONLY in
PBE (or DFT+U or EECE).
You MUST NOT use -hf -min switches at the same time.
Am 25.01.2022 um 09:48 schrieb shamik chakrabarti:
Dear Prof. Marks,
I think there is a huge misunderstanding. I am
patient enough to see the simulation converging. However, using MSR1a
I am getting "error in mixer, check RMT & model". Is it due to that
the RMT's are too close during the optimization of both density &
atomic coordinates?.. Should I eradicate the error by reducing the RMT
more, say by 8%?
Looking forward to hear you soon.
with regards,
On Tue, 25 Jan 2022 at 13:19, Laurence Marks
<laurence.ma...@gmail.com> wrote:
1. Most of your questions have already been answered.
2. I doubt that any of your calculations are converged. You are
being very impatient. Run more iterations.
3. Some of your questions such as comparing hybrid fractions of
0.05 & 0.25 are equivalent to comparing skiing and eating samosa.
4. Stop fiddling in the hope that your calculations will match
expt. What is the point?
Do not use Pratt
DO NOT use Pratt
DO NOT USE PRATT
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern
University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think
what nobody else has thought" Albert Szent-Györgyi
On Tue, Jan 25, 2022, 12:12 AM shamik chakrabarti
<shamik15041...@gmail.com> wrote:
Dear Wien2k users,
In some calculations, I have
noticed that while MSR1 is failing to achieve convergence we
are getting fine convergence by using PRATT. However, I am
reaching the final convergence by using MSR1. Is this process
correct?
I have another query, to change the scheme from MSR1 to PRATT
or PRATT to MSR1 should I need to stop the calculation & edit
case.inm or we can change it during the running of SCF cycle.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Dr. Shamik Chakrabarti
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Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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