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

[Antonio Cammarata]

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

Antonio



Vahid Askarpour <vh261281 at dal.ca> ha scritto:

> 1. You are using FD smearing of 0.01Ry. Are you expecting a metallic silicon?
>
> 2. Forces on the atoms are large. Are you sure your supercell is  
> generated correctly?
>
> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of Physics
> Dalhousie University
> Halifax, NS
> CANADA
>
> On May 31, 2024, at 4:13 AM, Daniel Rothchild via users  
> <users at lists.quantum-espresso.org> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> Also, you said you're doing a gamma-only calculation, but I don't  
> see the line "gamma-point specific algorithms are used" in your  
> output file, which suggests you may be manually specifying a 1x1x1  
> kpoint grid instead of using "K_POINTS gamma". The latter roughly  
> halves CPU and memory requirements compared to the former  
> (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)
>
> Daniel Rothchild
>
> On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE  
> <nisidate at iwate-u.ac.jp<mailto:nisidate at iwate-u.ac.jp>> wrote:
> Dear Antonio Cammarata
>
> Did you set an ‘artificial number’ for the number of bands (nbnd)?
>
> In your output file, the energy of the top four bands are
>     -3.4287  -3.4224  -3.4224  -3.4063
>
> While the Fermi energy is    -3.2274 ev.
>
> Then the occupation numbers at the top four bands are
>      0.8144   0.8074   0.8074   0.7882
>
> This means that the system has no conduction bands.
> Wrong setting.
>
> Do not specify the nbnd and just use the default setting.
>
>
>
>> 2024/05/30 16:02、Antonio Cammarata via users  
>> <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>のメール:
>>
>> Dear all,
>>
>> I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3  
>> nodes using 32 cores per node, where each node has 256 GB RAM. The  
>> system is a cluster of 512 Si atoms, so only the gamma point is  
>> used. After the scf, forces on atoms are written but then the  
>> calculation stops without writing the new atomic positions. Please,  
>> attached you find the output in the case more details are needed.  
>> Could you suggest some optimal parameters for the parallelization  
>> (for the input and the command line) to avoid the memory issue? I  
>> guess that this would help to solve also this issue
>>
>> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
>>
>> Thanks a lot in advance for your kind help.
>>
>> Antonio
>>
>> --
>> _______________________________________________
>> doc. 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<http://orcid.org/0000-0002-5691-0682>
>> WoS ResearcherID: A-4883-2014
>> <qe.out>_______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX  
>> (www.max-centre.eu<http://www.max-centre.eu/>)
>> users mailing list  
>> users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> 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<mailto:kazume.nishidate at gmail.com>,  
> nisidate at iwate-u.ac.jp<mailto:nisidate at iwate-u.ac.jp>
> https://sites.google.com/site/nisidatelab/
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX  
> (www.max-centre.eu<http://www.max-centre.eu/>)
> users mailing list  
> users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX  
> (www.max-centre.eu<http://www.max-centre.eu/>)
> users mailing list  
> users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users


-- 
_______________________________________________
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
ResearcherID: A-4883-2014