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The option to enable automatic reruns of "soft" errors in VASP, which are easily resolved by restarting the run with cp CONTCAR->POSCAR. (e.g. ZBRENT errors, running out of ionic steps)
When runnin…
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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.
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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…
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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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@yanxon
Didn't you encounter this issue? I
```python
>>> from mpi4py import MPI
>>> comm=MPI.COMM_WORLD
>>> rank=comm.Get_rank()
>>> os.system("mpirun -np 8 /local/vasp-5.4.4/bin/cms/vasp_st…
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> You do not need to put in anything here :)
> Just open the issue by clicking the green "Submit new issue"; within 10-15s, a message instructing you how to upload your files should appear!
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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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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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In the recurring payments scenario recipient VASP (some merchant acquirer) should ask sending VASP (some consumer wallet) for a FundPullPreApprovalCommand (request for consumer consent for a recurring…
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The VASP manual states that if `LELF` is set to `True`, `NPAR` (and `NCORE`) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/ba…