Re: [QE-users] Regarding pseudopotentials...

2022-01-26 Thread Yifan Zhou via users
You could try to use the one on the materials cloud. Here's the link: https://www.materialscloud.org/discover/sssp/table/precision#sssp-license On Wed, Jan 26, 2022 at 9:50 PM abhijith vg wrote: > Dear espressionists, > > I am not able to find pseudopotential library on the website. Where I can

Re: [QE-users] PWSCF calculation wavefunction

2021-12-14 Thread Yifan Zhou via users
ad 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 users < > users@lists.quantum-esp

[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

Re: [QE-users] QE6.8 installation failure on Mac Big Sur

2021-12-01 Thread Yifan Zhou via users
t "config.sub") > > On Wed, Dec 1, 2021 at 2:14 PM Paolo Giannozzi > wrote: > >> Replace the "config.sub" in devxlib with a newer one, or with the one in >> the install/ subdirectory of QE >> >> Paolo >> >> On Tue, Nov 30, 2021 at 11:29

[QE-users] QE6.8 installation failure on Mac Big Sur

2021-11-30 Thread Yifan Zhou via users
Dear all, I was trying to install QE6.8 to my Mac computer, with M1 processors. It showed me following error when I use "make pw" command": checking build system type... Invalid configuration `aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized configure: error: /bin/sh ./config/