I've optimized the initial structure setting forc_conv_thr＝1.0D-6 and etot_conv_thr＝1.0D-5, however, when I want to start MD with the optimized structure, QE failed with error at the first md step: task # 1
from checkallsym : error # 1
some of the original symmetry operations not satisfied.
I've tried to change several parameters such as scf_conv, the kind of thermostat, dt, etc., but nothing works!
Is there anyone could help me solve this problem? Answers will be appreciated.
Aadhityan Arivazhagan thank you for your advise. I've checked my structure and no problem exists. Instead, it's because in the latest QE version, "nosym" must be explicitly specified if one wants to perform MD, or QE will give several lines that "symmetry is not correct", "using the correct symmetry" after reading C6 in pp file. It's quite different from QE 6.4.
Thank you again. :)
Thanks for your information. Did you try with set nosym=.true keyword?
Yike Huang
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