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**Summary**
I conduct some DFT calculations via VASP on pyiron environment.
I didn't use remote submit, I just accessed our HPC cluster and conducted DFT calculations.
But pyiron cannot catch job…
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Hi! I'm Sella user and I'm new to see your repo. Can your method be used for PBC systems like chemical bond dissociation on surfaces?
And how can I try your method in the fastest way by using othe…
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```
&FORCE_EVAL
&DFT
POTENTIAL_FILE_NAME POTENTIAL
&XC
&XC_FUNCTIONAL
&GGA_C_PBE
&END GGA_C_PBE
&GGA_X_PBE
&END GGA_X_P…
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Could QSTEM somehow be integrated with ASE ( https://wiki.fysik.dtu.dk/ase/ ?). Which is basically a framework for interfacing with various atomic simulation packages.
I'm thinking this could be use…
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Dear All,
I am trying to run PyDP4 on nmrbox, but i am getting following error. Could you please advise, I dont have to submit slurm script , I can run on cpus by default as such.
I am using tin…
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There are a few empirical corrections which are often used in DFT computations and depend solely on geometry of the system, for example `DFT-Dn` (with `n < 4` [*]), `gCP`, `DFT-C`. Normally, they are …
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If I want to calculate large amounts of DFT calculations over wfl on the cluster I ran into the problem, that I reached the wall-time and the job failed. In that case I have to go through the calculat…
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**Summary**
When using `dpgen run` to generate slab data, the number of kpoints in z direction varies. However, in pratice, we want it to always be 1.
**Detailed Description**
When using `dpg…
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Hello HamGNN Developers,
After what appears to be a successful compilation of the source code for abacus_postprocess, the calculation fails before the first SCF iteration when I try to run the code…
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**Is your feature request related to a problem? Please describe.**
DFT calculations usually include the stress output which can help out in training (if the settings are sufficiently converged). I wo…