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<p>Thank you for quick and kind reply. Thanks to you and your colleagues for QE.</p>
<p>BR,</p>
<p>DCh </p>
<p>W dniu 2021-11-25 18:36, Paolo Giannozzi napisał(a):</p>
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<div>Thank you for reporting this, it will be fixed in the next version. Meanwhile, do not set all forces to zero. Explanation: the new code no longer computes the forces (because you set all of them to zero). Unfortunately it still uses them, but they are not initialized and produce funny numbers.</div>
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<div>Hint: if something that used to work doesn't work any longer, a "diff" between the old and new output may sometimes quickly reveal why.</div>
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<div>Paolo</div>
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<div class="gmail_attr" dir="ltr">On Thu, Nov 25, 2021 at 3:06 PM <<a href="mailto:dariusz.chrobak@us.edu.pl">dariusz.chrobak@us.edu.pl</a>> wrote:</div>
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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>
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<p>If you know the problem, forget about this message :)</p>
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<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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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br />Phone +39-0432-558216, fax +39-0432-558222<br /><br /></div>
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<div class="pre" style="margin: 0; padding: 0; font-family: monospace">_______________________________________________<br /> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br /> users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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