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### Problem
The new vasp allows to provide KPOINTS_OPT so that a non-self-consistent run will be done automatically after self-consisten run on KPOINTS file. This is the new feature starting from v…
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# 🚀 Feature Request
While specifying `VASP.move`, I noticed that I couldn't reason about something like "number of `ChildVASP`s who have `parent_vasp` as their parent". Being able to talk about thi…
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### Describe the bug
The order of voltage between system NaCrO2/Na0.5CrO2 and Na0.5CrO2/CrO2 is different from that calculated by VASP and QE.
system | V_ABACUS(eV) | V_VASP (eV) | V_QE(eV)
---|-…
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Same problem as https://github.com/KVSlab/VaSP/issues/157
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Hi,
I understand ASE is supposed to work with VASP. However, I am not able to figure out how to run VASP by editting the example files with quantum espresso. Could you upload a VASP example file?
…
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A super common mistake for NEB is having the command use a number of cores that is not divisible by the number of images used. I should add a precheck to the neb workflows that checks for this upfront…
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Dear Developers,
I am a new user of CASM code. I have installed CASM code (version 1.2.0, https://prisms-center.github.io/CASMcode_docs/pages/installation/) in the local machine (Ubuntu 20.04) usin…
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I use the ANI-1xnr potential, outlined in a recent publication (Nat. Chem., 2024. https://doi.org/10.1038/s41557-023-01427-3), alongside TorchANI, to explore O-H fluids at 1000 K and 1 GPa. The simula…
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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: 2022.2.13
* Python …
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Since VASP can provide WSWQ, the overlap matrix elements, could you consider adding unit tests to compare with VASP calculations?
I tried this, but cannot reproduce the VASP WSWQ.