[QE-users] vc-relax: symmetry issue

[Pedro Augusto Franco Pinheiro Moreira]

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 <pmoreira at ufscar.br>*
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