Re: [QE-users] PWSCF calculation wavefunction

2021-12-15 Thread Paolo Giannozzi
Between next Friday and next Monday Paolo On Wed, Dec 15, 2021 at 8:32 AM Yifan Zhou wrote: > Dear Dr. Giannozzi, > > Thank you for your information! Would you mind letting me know any > estimate over when 7.0 will be released? > > Regards, > Yifan Zhou > > On Mon, Dec 13, 2021 at 12:39 AM

Re: [QE-users] PWSCF calculation wavefunction

2021-12-14 Thread Yifan Zhou via users
Dear Dr. Giannozzi, Thank you for your information! Would you mind letting me know any estimate over when 7.0 will be released? Regards, Yifan Zhou On Mon, Dec 13, 2021 at 12:39 AM Paolo Giannozzi wrote: > The simplest way is to adapt one of the many post-processing codes that > read the

Re: [QE-users] PWSCF calculation wavefunction

2021-12-13 Thread Paolo Giannozzi
The simplest way is to adapt one of the many post-processing codes that read the data directory of QE and do something else. In the soon-to-be-released 7.0 version, there is a new file "PP/src/pw2gt.f90" that produces a highly readable output. Paolo On Sat, Dec 11, 2021 at 6:34 AM Yifan Zhou via

[QE-users] PWSCF calculation wavefunction

2021-12-10 Thread Yifan Zhou via users
Dear QE users and developers, I am trying to look at the wavefunction produced by SCF calculation. To be specific, I am looking at the eigenvectors saved under KX. However, it seems like the eigenvectors are written in a .dat file which I could not open properly. Is there a specific tool that