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For some VASP results imported, it gives the following error when reading it:
>>> pr['job_9']
/Users/xxx/opt/anaconda3/lib/python3.7/site-packages/h5io/_h5io.py:610: VisibleDeprecationWarning: Cre…
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# FEFF/VASP transition metal models
Using the databases I will create, we want to train the following models (note specifically, when we say "X-O", we mean a REST query to the Materials Project v2 …
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Hi @lucydot, I've noticed the fully MA structure doesn't seem to be correct. Specifically, the [`POSCAR_160_pristine.vasp`](https://github.com/NU-CEM/MACsPbI3_defects/blob/main/data/Crystal_structures…
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During a geometry optimization or frequency calculation, the symmetry of the cell can change.
When symmetry-reduction is _active_, the number of reduced k-point can change by ionic update.
This caus…
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When reporting bugs/issues, please supply the following information. If this
is a feature request, please simply state the requested feature.
## System
* Custodian version: 2023.6.5
* Python v…
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### Problem
In consultation with @janosh, we felt that it would be useful to store the number of electronic steps taken per ionic step in the VASP taskdoc (e.g. `[10,8,3,1,1]` for 5 geometry optimi…
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Hi
In MBJ_LDA calculation,
In SCF calculation, do we have to use ismear = -5, or does it depends on the system?
I am using LDA POTCAR files, still, it is necessary to use GGA = CA in the INCAR file…
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A nice feature of atomate2 is the universal workflows which can be run using multiple DFT calculators (e.g., elastic, phonon, defect workflows). As the number of DFT codes grows (currently including V…
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Hello everyone!
I am trying to optimize a 2D layer with EMIM (EB_K=8.81). I used the WAVECAR and CONTCAR files from vacuum calculations, but it ended in an error.
I am using VASP 6.3 compiled …
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Recently, I have been studying the utilization of Cc4s code interfaced with VASP for my research purposes. It has come to my attention that LTMP2 can be employed to generate a matrix of MP2 pair energ…