[QE-users] [SPAM] 回复： problem with ph.x in calculating x-point phonon

[LL]

Thank you for your reply and have a great day




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发件人:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <lorenzo.paulatto at cnrs.fr>;
发送时间: 2025年5月26日(星期一) 凌晨0:20
收件人: "users"<users at lists.quantum-espresso.org>;

主题: 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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