Re: [Pw_forum] Quantum ESPRESSO Output
Hi Ian, Those are Kohn-Sham eigenstates, coefficients of plane waves written in binary. Cheers On Sun, Jun 19, 2016 at 9:30 PM, Ian Dunn wrote: > Please revise the last question in my previous email to read: "Also, are > the wave functions outputted here the Bloch eigenstates of the > noninteracting Schrodinger equation, or are they Kohn-Sham eigenstates?" > Thanks! > > Regards, > Ian Dunn > Columbia University > > On Sun, Jun 19, 2016 at 6:23 PM Ian Dunn wrote: > >> To Whom It May Concern: >> >> For a generic band structure calculation, I'd like to know the >> eigenfunctions at several k points. When I set wf_collect=.true. I believe >> this information is printed in the K* directories in the files evc.dat and >> gkvectors.dat. Is there a manual anywhere on how to interpret these output >> files? Also, are the wave functions outputted here the Bloch eigenstates >> of the many-body Schrodinger equation, or are they Kohn-Sham eigenstates? >> Thanks so much! >> >> Regards, >> Ian >> > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Quantum ESPRESSO Output
Please revise the last question in my previous email to read: "Also, are the wave functions outputted here the Bloch eigenstates of the noninteracting Schrodinger equation, or are they Kohn-Sham eigenstates?" Thanks! Regards, Ian Dunn Columbia University On Sun, Jun 19, 2016 at 6:23 PM Ian Dunn wrote: > To Whom It May Concern: > > For a generic band structure calculation, I'd like to know the > eigenfunctions at several k points. When I set wf_collect=.true. I believe > this information is printed in the K* directories in the files evc.dat and > gkvectors.dat. Is there a manual anywhere on how to interpret these output > files? Also, are the wave functions outputted here the Bloch eigenstates > of the many-body Schrodinger equation, or are they Kohn-Sham eigenstates? > Thanks so much! > > Regards, > Ian > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Quantum ESPRESSO Output
To Whom It May Concern: For a generic band structure calculation, I'd like to know the eigenfunctions at several k points. When I set wf_collect=.true. I believe this information is printed in the K* directories in the files evc.dat and gkvectors.dat. Is there a manual anywhere on how to interpret these output files? Also, are the wave functions outputted here the Bloch eigenstates of the many-body Schrodinger equation, or are they Kohn-Sham eigenstates? Thanks so much! Regards, Ian ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
