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## Problem with current system
Currently licenced information is stored in PawData nodes which are also used as input nodes to VaspCalculations. This leads to a proveniency graph link from licenced…
DropD updated
6 years ago
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It is sometimes the case that I would like to use one customized input set as a base and change the parameters (e.g. ISIF) programmatically later down the line.
The most straightforward way I can see…
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In the custodian.vasp.handlers.py script, there is an error-handling method for the "subspacematrix" (i.e. "WARNING: Sub-Space-Matrix is not hermitian in DAV") error. As it stands right now, the cust…
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I had some calculations fail to reach electronic convergence in run.final so I tried to change ALGO by creating a config-level settings directory with a different INCAR. I removed run.final and resubm…
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## System
* Pymatgen version: 2017.10.16
* Python version: 3.x
## Summary
Reading certain CIF files leads to error even though it can be read in VESTA, ChemCraft, or other visualizers.
##…
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**I am using CASM code firstly to verify with simple Pt(111)/O system.
I have generated "bspecs.json" as**
{
"basis_functions" : {
"site_basis_functions" : "occupation"
},
"orbit_branc…
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In concentrated restricted enumeration, the makestr.py is creating the poscar file for the wrong structure. It's off by 3.
ex: python makestr.py 15
Generates poscar vasp.12
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I installed vasp in a cluster by first run setup.py, followed by clone the repo to ~/jkitchin-python. However, when I call 'from vasp import Vasp', a error occured as:
` Traceback (most recent call l…
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**I am using the CASM code installed in the local machine as you have discussed in the third part of the issue # 62. When I run the command 'casm-calc --setup -c ALL' I am getting only the POSCAR file…
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## System
* Version: master
* Python version: 3.5.3
* OS version: fedora 25
## Summary
* Modifying the `vasp_input_set` as recommended [here](https://hackingmaterials.github.io/atomate/cust…