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Questions tagged [high-throughput]

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2 votes
1 answer

How to call VASP input files from parent directory

Let's suppose I want to run the same calculation but for different configurations (= different POSCAR). For all calculations I have the same INCAR, POTCAR and KPOINTS. Those could be stored in a ...
Lukas's user avatar
  • 303
5 votes
0 answers

Error correction software for VASP calculations

I am looking for error correction packages for VASP calculations that can be integrated into a high-throughput worfklow. Ideally the software would both find and propose fixes for errors at runtime, ...
kpoint's user avatar
  • 139
7 votes
1 answer

Numerical Frequency Parallelization in ORCA

In orca it is possible to use NumFreq and AnFreq to get the numerical and analytical frequencies, but the analytical frequencies take a large amount of memory and computing time compared to numerical ...
Tristan Maxson's user avatar
16 votes
2 answers

How should I organize and keep track of a huge number of calculations systematically?

Doing matter modeling generates vast amounts of data. We might most probably be working on different projects simultaneously. We definitely will have to revisit old data for revisions, post-processing,...
Thomas's user avatar
  • 9,132
25 votes
6 answers

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

What are practical concerns for creating a workstation that will likely be expanded in the future to have more workstations/nodes? I am interested in running atomistic and quantum mechanical ...
Wesley's user avatar
  • 1,040
12 votes
1 answer

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

Computational 2D Materials Database (C2DB), 2D structures and layered materials, and 2D Materials Encyclopedia are three major databases for two-dimensional materials based on DFT calculation. However,...
Jack's user avatar
  • 15.2k
22 votes
5 answers

Tools for high-throughput DFT studies?

High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials innovation. It involves ...
Thomas's user avatar
  • 9,132