[QE-users] vc-relax: symmetry issue

[Kazume NISHIDATE]

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/