Hi Kazume,
Il 01. 06. 24 14:10, Kazume NISHIDATE ha scritto:
Hi, Antonio
After few geometric steps, I'll start to reduce the spread gradually
until zero and decrease the number of bands to speedup the
calculation.
This may be the origin of your problem.
You should go back to your previous setting.
Which problem do you refer to exactly? The memory problem?
my last comment:
You should not apply 'peculiar setting' until you can fully
understand what you are doing.
Can you please be more precise? This would help me to understand what I
am missing here. If you refer to the reduction of the number of bands,
of course, I will keep into account the accuracy of the converged
solution and keep in mind that, depending on the algorithm, the last
bands (usually 2 unless otherwise specified) are used as a buffer and
converged with a tolerance larger than that specified in the input.
Also, the number of bands will be such that few empty bands are present
above the Fermi level.
Antonio
2024/06/01 19:27、Antonio Cammarata <[email protected]>のメール:
Dear Kazume,
thanks for your reply. Yes, I tried the default settings as very first run.
Since in the first geometric steps I expect a metallic cluster due to the
unsaturated bonds, I had to use a large gaussian spread; for this, I increased
the number of empty bands. Since this spread is large, the number of bands is
still not enough to see null occupation in the last bands. After few geometric
steps, I'll start to reduce the spread gradually until zero and decrease the
number of bands to speedup the calculation. I will still need a couple of empty
bands to have an idea of the band gap about the Fermi level.
Antonio
Il 31. 05. 24 14:37, Kazume NISHIDATE ha scritto:
Hi, Antonio
a note from the manual:
-----------------
nbnd INTEGER
Default: for an insulator, nbnd = number of valence bands (nbnd = # of
electrons /2);
for a metal, 20% more (minimum 4 more)
————————
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277
You should try to use the default setting as much as possible
for first. It is a best way to untangle a confused problem.
good luck
2024/05/31 20:07、Antonio Cammarata via users
<[email protected]>のメール:
1. Yes, once the bulk structure is truncated, the dangling bonds have the
effect to close the gap; so in the first steps of the optimisation I expect the
system to be metallic until surface reconstruction occurs. I'll reduce it
during the relaxation.
2. Yes, because the structure in the input is obtained by truncating the
periodic bulk and atoms are not at the equilibrium yet.
Can you please advide on how to solve the memory issue and to provide optimal
parallel parameters?
Thanks a lot in advance
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
[email protected], [email protected]
https://sites.google.com/site/nisidatelab/
--
_______________________________________________
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax: +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResercherID: A-4883-2014
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
[email protected], [email protected]
https://sites.google.com/site/nisidatelab/
--
_______________________________________________
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax: +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResercherID: A-4883-2014
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