Thank you for your reply and have a great day
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"Quantum ESPRESSO users Forum"
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????: Re: [QE-users] problem with ph.x in calculating x-point phonon
Possibly too few bands at point 746 0.00000 0.50000
0.00000 What is the cause of this, The perturbation theory used by the
phonon code includes a sum over the partially occupied states around the
Fermi energy. The code is warning you that there may not be enough bands
over the Fermi energy for this sum to be properly converged. I.e. that the
occupation of the higher band is still significantly higher than zero.
how to solve this problem, Increase nbnd in the input of
pw.x and repeat this part of the phonon calculation
will it have an impact on the final result?
The only way to know for sure, is to repeat the calculation with more
bands.
hth
Thanks and Regards Liu R F The Research Scholar, LZJTU China
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Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Universit?? / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ -
https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05_______________________________________________________________________________
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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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