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Is our preference to write multiple named converters that make use of a common infrastructure or to write an all encompassing converter for trial wavefunctions expanded in gaussian basis sets?
One …
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I am trying to run a spin-polarized calculation using Quantum Espresso + Wannier90 + TRIQS. I ran a 4 atom (two Ni site) non-spin polarized dft calculation, then used wannier 90 using the following pr…
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When running `pw.x` (tested on v5.0.2) in `vc-relax` mode with `LDA+U` the parser will use the `Forces acting on atoms` mark to start parsing atomic forces. However, due to the `LDA+U` switch, directl…
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I try to run the example01_Si. When i just execute the command "gw.x < pw.in > pw.out", It exits normally. But when i excute "mpirun -np 4 gw.x < pw.in > pw.out", ...
Program SternheimerGW v.0.1…
tzyii updated
6 years ago
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I believe I found a bug in QMCPack when using the complex version compiled for GPUs. The energies obtained with a DMC simulation in a periodic system with twists do not agree with the values obtained …
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In #601 all the Quantum ESPRESSO plugin code has been migrated from aiida-core to the aiida-quantumespresso package. The relevant doc files have also been migrated, but there might still be some stale…
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Using Quantum Espresso (QE), I have run a non-PAW calculation to get the pseudo charge density grid file (plotnum=0 in pp.x post-processing tool of QE) for Ti. The YT integration of this charge densit…
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I've been running into some issues using the pbs module with casm on my university's cluster. I get a vague error message "invalid literal for int() with base 10: 'Version: 6’" when I try to run casm-…
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There might be some inconsistencies in the excited state calculations when using the qmcpack input file to arrange the orbitals, at least with release 3.1.0. With oxygen atom everything seemed to work…
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There are many "error: command not found" in the build from [http://ci.sagrid.ac.za:8080/job/quantum-espresso-deploy/ARCH=x86_64,OS=sl6,SITE=generic,VERSION=5.1.3/9/consoleFull](build 9) onwards. Prob…