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

[Kazume NISHIDATE]

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/