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<p>Dear Developer and Users,</p>
<p>I am wondering if somebody encountered the error:</p>
<p>"Error in routine checkallsym (1): some of the original symmetry operations not satisfied"</p>
<p>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. </p>
<p>The input file contains:</p>
<p>&control<br /> calculation='vc-relax', restart_mode='from_scratch',<br /> prefix='si', pseudo_dir='../../pseudo', outdir='./out'<br />/<br />&system<br /> ibrav= 1, celldm(1)= 10.2328, nat= 8, ntyp= 1,<br /> ecutwfc = 30.0, occupations='tetrahedra'<br />/<br />&electrons<br /> conv_thr = 1.0d-9,<br />/<br />&ions<br />/<br />&cell<br /> cell_dofree='volume', press_conv_thr=0.1<br />/<br />ATOMIC_SPECIES<br />Si 1 Si.pbe-rrkj.UPF<br />ATOMIC_POSITIONS (crystal)<br />Si 0.00000 0.00000 0.00000 0 0 0<br />Si 0.50000 0.50000 0.00000 0 0 0<br />Si 0.50000 0.00000 0.50000 0 0 0<br />Si 0.00000 0.50000 0.50000 0 0 0<br />Si 0.25000 0.25000 0.25000 0 0 0<br />Si 0.75000 0.75000 0.25000 0 0 0<br />Si 0.75000 0.25000 0.75000 0 0 0<br />Si 0.25000 0.75000 0.75000 0 0 0<br />K_POINTS (automatic)<br />6 6 6 1 1 1</p>
<p> </p>
<p>If you know the problem, forget about this message :)</p>
<p> </p>
<p>Best regards,</p>
<p>Dariusz Chrobak</p>
<p>Faculty of Science and Materials Engineering,</p>
<p>Uniwersity of Silesia in Katowice, Poland</p>
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