[QE-users] calculation stops after bfgs step without writing atom coordinates

[Antonio Cammarata]

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 <users at lists.quantum-espresso.org>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
> kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
> 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