[QE-users] volume optimization

[dariusz.chrobak at us.edu.pl]

Dear Developer and Users, 

I am wondering if somebody encountered the error: 

"Error in routine checkallsym (1): some of the original symmetry
operations not satisfied" 

when using cell_dofree='volume' option with QE6.8 (openblas, scalapack,
gnu, openmpi).  Interestingly the error does not appear when use of
earlier versions of QE, eg. 6.7.  

The input file contains: 

&control
calculation='vc-relax', restart_mode='from_scratch',
prefix='si', pseudo_dir='../../pseudo', outdir='./out'
/
&system
ibrav= 1, celldm(1)= 10.2328, nat= 8, ntyp= 1,
ecutwfc = 30.0, occupations='tetrahedra'
/
&electrons
conv_thr = 1.0d-9,
/
&ions
/
&cell
cell_dofree='volume', press_conv_thr=0.1
/
ATOMIC_SPECIES
Si 1 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (crystal)
Si 0.00000 0.00000 0.00000 0 0 0
Si 0.50000 0.50000 0.00000 0 0 0
Si 0.50000 0.00000 0.50000 0 0 0
Si 0.00000 0.50000 0.50000 0 0 0
Si 0.25000 0.25000 0.25000 0 0 0
Si 0.75000 0.75000 0.25000 0 0 0
Si 0.75000 0.25000 0.75000 0 0 0
Si 0.25000 0.75000 0.75000 0 0 0
K_POINTS (automatic)
6 6 6 1 1 1 

If you know the problem, forget about this message :) 

Best regards, 

Dariusz Chrobak 

Faculty of Science and Materials Engineering, 

Uniwersity of Silesia in Katowice, Poland
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