Re: [QE-users] Getting wavefunctions from QE

2020-09-19 Thread Hongyi Zhao
On Thu, Sep 17, 2020 at 3:36 PM Paolo Giannozzi wrote: > > Some time ago I wrote the attached piece of code that produces a simple > readable output. I excerpted some notes from http://electron6.phys.utk.edu/phys250/modules/module%202/interpretation.htm, as shown below: The wave function has

Re: [QE-users] Getting wavefunctions from QE

2020-09-19 Thread Andrew Xu
Great, thank you! ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Output of wfck2r.x

2020-09-19 Thread Andrew Xu
Great, thank you! ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Fermi surface plotting in a special direction

2020-09-19 Thread Mohad Abbasnejad
Hello QE Users Can someone guide me how to plot the Fermi surface in a special direction? Any help would be appreciated. Best regards Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar

[QE-users] Does d3q work with recover/restart mode?

2020-09-19 Thread Kanka Ghosh
Dear QE users, I am using d3q code, embedded in QE for anharmonic phonon scattering calculations with a 44 atom system. My university server has a limitation for runtime to maximum 5 days if I use around 128 processors for the run. the phonon calculations suggest that d3q will take a long

Re: [QE-users] Getting wavefunctions from QE

2020-09-19 Thread Paolo Giannozzi
On Sat, Sep 19, 2020 at 11:54 AM Andrew Xu wrote: Do you know if HDF5 format can also directly output wavefunctions in real > space, or just in reciprocal space? > currently, just reciprocal space -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle

Re: [QE-users] Output of pw2casino

2020-09-19 Thread Paolo Giannozzi
On Sat, Sep 19, 2020 at 12:40 PM Andrew Xu wrote: In the eigenvectors coefficients, I'd like to clarify what each ordered > pair represents. > Is each ordered pair one complex number with the real part in the first > index, and imaginary part the second index? > yes -- Paolo Giannozzi, Dip.

[QE-users] Output of pw2casino

2020-09-19 Thread Andrew Xu
Dear users, I ran a simple scf calculation (with pw2casino enabled) on silicon with only the gamma point. Part of the output is excerpted below: WAVE FUNCTION - Number of k-points 1 k-point # ; # of bands (up spin/down spin);k-point coords (au) 1 16 0

Re: [QE-users] Getting wavefunctions from QE

2020-09-19 Thread Andrew Xu
Dear users and/or Pietro, Do you know if HDF5 format can also directly output wavefunctions in real space, or just in reciprocal space? Thanks! Warm regards, Andy ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users

Re: [QE-users] Output of wfck2r.x

2020-09-19 Thread Paolo Giannozzi
On Fri, Sep 18, 2020 at 8:54 AM Andrew Xu wrote: I know it encodes KS orbitals in real-space, but it's not human-readable. > humans don't read KS orbitals. Alternatively, is there some program/option to turn it into a file with > numbers in base 10? > there is a namelist variable "loctave"