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
> <[email protected]>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
> [email protected]
> _______________________________________________
> 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)
> users mailing list [email protected]
> 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
[email protected], [email protected]
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)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
