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Dear developers,
As reported in the VASP Forum ( https://www.vasp.at/forum/viewtopic.php?f=7&t=17564 ), there is a problem with the VASPSol implementation and the GPU version of VASP.
The solvent …
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**Describe the bug**
When I'm running a double relaxation workflow with Vasp with SmNiO3, the first relaxation finishes but the database doesn't update the status to completed or start the second rel…
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Instead of vasp_setup.py, modify code to use in-built ase calculators.
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Line 11 of common.schemas.defects.py imports from pymatgen.analysis.defects, which appears to have been deprecated from the latest version of pymatgen (see for [explanation](https://materialsproject.g…
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MAST should detect if a certain VASP run is crashed and report it. For instance, after a series of structure relaxations, MAST only deals with those well converged structure for the NEB calc. But for …
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Dear VASPsol developers,
I am working on compiling VASP 6.4.3 with VASPsol functionality added. Could you please provide the patch file for this edition of VASP that addresses the M_sum_s and FERMI…
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Add support for atomically-resolved magnetic moments, as well as the total magnetic moment (either directly extracted or derived via normalization).
We should also capture the spin modelling, i.e. co…
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**Hello,
while trying to compile VASP.6.2.0 using the -DSCPC tag, the following error is generated:**
mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/opt/intel/compilers_and_libr…
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First I follow the README, after this step “Which is your PHONOPY supercell? 3 ### On a 3x3x3 we could get a good harmonic guess”,The first error occurred : Traceback (most recent call …
caolz updated
10 months ago
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### Python version
Python 3.11.7
### Pymatgen version
Version: 2023.11.12
### Operating system version
Red Hat Enterprise Linux 8.8
### Current behavior
similar to #1995
```
vsh wavecar WAV…