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BEWARE: Its my first bug report!
What I have:
OS: Debian 7 32-bit
OpenBabel: 2.3.90
QE: 5.0.2 Revision: 10604
It took me a while but I have found bug & bug source. Well in …
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It is some time now that tests
```
MoS2/pwscf/OPTICS/Without-SOC-sp1/04_BSE_slabz
MoS2/pwscf/OPTICS/Without-SOC-sp1/04_BSE_slabz_Lfull
```
fail in parallel in runs of the test-suite.
See here …
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### Feature Requested
Hi! When would the pymatgen.io.pwscf support for symmetry be added? It would greatly reduce the computational complexity of the input files generated.
### Proposed Solution
Im…
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I am running into an issue with pw2qmcpack. I attempted to write orbitals from a hybrid calculation.
pw2qmcpack prints:
```
Parallelization info
--------------------
sticks: de…
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Hi Z,
If a calculation is started with the outdir keyword specified, and the name of this directory does not begin with "pwscf.", then it will not be copied while cloning your calculation as clone cu…
prtkm updated
10 years ago
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Have Effmass interface with pymatgen. This should enable effmass to work with the various codes that pymatgen can parse (which doesn't include Castep, hence separate issue #24). I think this would fix…
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Starting from a pwscf input (*.in) file, generate input for el-ph, ph-ph, scattering space computations, and ph-dynamics
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始めて質問をさせていただきます．
Quantum Espressoによる第一原理計算の勉強を始めたばかりの者です．
バージョンは，MateriApps LIVE!が3.1，Quantum Espressoが6.6です．
現在，以下のサイトを参考に，グラフェンのscf計算をしようとしているのですが，上手くいかないため，質問させていただきました．
/media/sf_12._ に grap…
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libxml2 is a C library and easy to leak memory if used improperly. See #1801
To avoid these problems, xml usage needs to be cleanly wrapped and we are doing so.
The other purpose of wrapping is to d…
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(2023-01-06 15:42 by (del#222008) #93264))
Dear Developers,
I was trying to reproduce `SCTK/examples/Al/`.
At first I have used QE v7.0 for `pw.x` and `ph.x` part (scf.in, ph.in, epmat.in, nsc…