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Dear Yuji
I installed the latest version and try to run the following command for the example on file and an example of my own:
upho_weights band.conf
I then proceed to get the following (I hav…
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Hi! I was studying Geometric GNN and trying to use your network to predict one paticular property. My dataset was in **cif** form. However when i added `--file_format cif` to make the network predict …
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Hey, I'm trying to generate the (010) facet structures of α-Al2O3 with pymatgen 2022.5.26
```python
from pymatgen.core.surface import *
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
fr…
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```python
from ase.build import bulk
from xtb_ase import XTB, XTBProfile
atoms = bulk("Cu")
profile = XTBProfile(["xtb", "--opt"])
atoms.calc = XTB(profile=profile)
atoms.get_potential_energ…
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Hi,
I cannot find a way to perform as simple a task as converting my parsevasp.poscar.Poscar instance to an aiida.orm.StrutcureData object.
Isn't there a simple method to do this ?
I found :
aii…
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Hello, I'm getting following error in write_charges-9413161.error file. Could you please suggest a solution.
Traceback (most recent call last):
File "/home/prs221/.local/lib/python3.8/site-package…
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After exporting this cif file into POSCAR,
A 0.5000 0.000000 0.000000 0.000000 Biso 1.000000 A
B 0.7500 0.333333 0.666667 0.000000 Biso 1.000000 B
C 1.0 0.333333 0.000000 0.250000 Biso 1.000000 C …
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data_Pr0.75_Sn0.25_-_04-002-9491
#Copyright 2022 International Centre for Diffraction Data. All rights reserved.
_audit_creation_date 2022-07-25
_audit_creation_method …
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Hi everyone,
I am trying to use the aimsgb python version to generate Rotation Axis [111], Grain Boundary Plane (1 -2 1) grain boundaries, but it is not working on the python interface. I tried th…