[QE-users] vc-relax: symmetry issue

[Pedro Augusto Franco Pinheiro Moreira]

Thank you very much for your attention, Kazume.

I found out that my error wasn't with QE, but rather a numerical error in
the compilation of parallel processing libraries. Since it was a small
system, I ran it on a single core and it worked. So, it wasn't an issue
with QE.

Best regards,

Pedro
--
Prof. Dr. *Pedro A. F. P. Moreira*

Departamento de Física (DF)
Universidade Federal de São Carlos (UFSCar)
Tel.: (+55 16) 3351-8474
*pmoreira at ufscar.br <pmoreira at ufscar.br>*


Em seg., 3 de jun. de 2024 às 19:43, Kazume NISHIDATE <
nisidate at iwate-u.ac.jp> escreveu:

> Dear Pedro,
>
> I can't reproduce your error.
>
> Calculations using your input file with the QE v.7.2 and the
> QE v.7.3.1 were normally finished.
>
> test-7.3] grep bfgs al.out
>      number of bfgs steps    =   0
>      number of bfgs steps    =   1
>      number of bfgs steps    =   2
>      bfgs converged in   4 scf cycles and   3 bfgs steps
>      File ./work/al.bfgs deleted, as requested
>
> test-7.2] grep bfgs al.out
>      number of bfgs steps    =   0
>      number of bfgs steps    =   1
>      number of bfgs steps    =   2
>      bfgs converged in   4 scf cycles and   3 bfgs steps
>      File ./work/al.bfgs deleted, as requested
>
>
>
> > 2024/06/03 22:07、Pedro Augusto Franco Pinheiro Moreira via users <
> users at lists.quantum-espresso.org>のメール:
> >
> > Dear all.
> >
> > I'm trying to relax an Al cell using vc-relax, but the following
> symmetry error keeps popping up:
> >
> > %% Error in routine checkallsym (1): some of the original symmetry
> operations not satisfied %%%
> >
> > The QE version is 7.3.1. The pseudopotential was copied from the SSSP
> library, and as you can see, I used the parameters that were suggested
> there. I've tried several suggestions from the user list, but none of them
> have worked. In fact, I changed the "cell_dofree" variable to both "all"
> and "xyz", and both had the same errors. My input is below.
> >
> > Does anyone know why this error occurs and how to fix it?
> >
> > Thanks in advance,
> >
> > Pedro
> >
> > &CONTROL
> >    calculation   = 'vc-relax'
> >    pseudo_dir    = '../pseudo_SSSP'
> >    outdir        = './tmp'
> >    prefix        = 'al'
> >    etot_conv_thr = 1.0D-5
> >    forc_conv_thr = 1.0D-4
> > /
> > &SYSTEM
> >    ibrav         = 0
> >    nat           = 4
> >    ntyp          = 1
> >    occupations   = 'smearing'
> >    smearing      = 'mv'
> >    degauss       = 0.02
> >    ecutwfc       = 30.0
> >    ecutrho       = 240.0
> > /
> > &ELECTRONS
> >    mixing_beta   = 0.7
> >    conv_thr      = 1.0D-7
> > /
> > &IONS
> >    ion_dynamics  = 'bfgs'
> > /
> > &CELL
> >    cell_dynamics = 'bfgs'
> >    cell_dofree   = 'all'
> >    press_conv_thr= 0.05
> > /
> > ATOMIC_SPECIES
> >    Al 26.9815 Al.pbe-n-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS crystal
> > Al      0.0000   0.0000   0.0000
> > Al      0.0000   0.5000   0.5000
> > Al      0.5000   0.0000   0.5000
> > Al      0.5000   0.5000   0.0000
> > K_POINTS automatic
> >    5 5 5 0 0 0
> > CELL_PARAMETERS angstrom
> >       4.0390       0.0000       0.0000
> >       0.0000       4.0390       0.0000
> >       0.0000       0.0000       4.0390
> >
> >
> > --
> > Prof. Dr. Pedro A. F. P. Moreira
> >
> > Departamento de Física (DF)
> > Universidade Federal de São Carlos (UFSCar)
> > Tel.: (+55 16) 3351-8474
> > pmoreira at ufscar.br
> > _______________________________________________
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>
>
> 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/
>
>
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