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**Sympton**: electron gas momentum distribution n(k) is wrong at fractional twist (i.e. not 0 or 0.5)
**Direct cause**: `MomentumEstimator::putSpecial` subtracts the twist vector from kpoint grid, w…
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Leave the LCAO a side at the moment since the handling of MO coefficients is more complicated but it carries the same problem.
Let us focus on the spline case. We have three input styles.
Style …
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Thank you for developing a so nice tool to predict the structure of crystals.
I install the cryspy 0.10.0 and quantum espresso 6.8 on centos 7.
The combo, pyxtal, pymatgen were also installed normal…
zbfjk updated
3 years ago
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The input specification of SPOSet needs to be defined. It is intended for creating a set of SPO instead of how this set of SPO will be used.
Here is the current input style for defining two sets of…
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MethodError: no method matching to_fortran(::Array{Union{Nothing, Float64},1})
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QMCPACK currently crashes hard when more orbitals are requested in a determinant than are present in the ESHDF file. It should abort with a warning instead.
This issue is currently catching new us…
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Hi Togo,
Facing a similar issue in qe.py praser. Unable to use any functionality of QE with phonopy.
python make_born_q2r.py scf.in Ca3Sb2.fc > BORN
Traceback (most recent call last):
File "…
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Hi Togo,
it seems that `pwscf` parser is not working for `python3` version:
```
Traceback (most recent call last):
File "/usr/local/bin/phonopy", line 315, in
yaml_mode=settings.get_yaml_mode…
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QE 6.8 has been released, it seems it introduces a new XML schema, here's a diff output of the XML file:
```
<
---
>
5,7c5,7
< QEXSD_20.04.20
< XML file generated by PWSCF
< This…
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The configuration seems to be a bit off: (1) the OMP_NUM_THREADS isn't getting the correct slurm env var; (2) the wall-time for the debug queue is set twice; (3) QE start running on 256 nodes?
(1)
…