Quantum ESPRESSO

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QE Maillist

12:40 AM

users: [QE-users] epw erro size mismatch

posted on July 22, 2021

2021/07/22 -- 王绍菲

10 hours later…

QE Maillist

10:20 AM

users: Re: [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

posted on July 22, 2021

2021/07/22 -- Lorenzo Paulatto

QE Maillist

10:45 AM

users: Re: [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

posted on July 22, 2021

2021/07/22 -- Paolo Giannozzi

7 hours later…

EspressoFinder

5:47 PM

Q: Bloch wave function extraction for the specific k points and specific band from QE calculation

I would like to use QE to obtain u_K(r), which is the Bloch wave function of spin-up maximum valance band at K point. If I define the K point in the input file and do a scf calculation by QE including spin-orbit coupling, I was wondering how I can extract the mentioned Bloch wave function? I have...