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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
Pb_Te_2023
### Authors
Zhanpeng Gong, Jefferson Zhe Liu, Xiangdong Ding, Jun Sun, Junkai Deng
### Links
* Paper: https://journals.…
jvita updated
4 months ago
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@wxj6000 suggests to increase the density of DFT grids to (99, 590) as the default scheme, so as to align with the newest settings in Gaussian 16. Additionally, adding a different grids scheme for pos…
sunqm updated
5 months ago
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In the pull request #11 it was suggested to do:
```
archive_qe = archive.m_context.resolve_archive(f'../upload/archive/mainfile/{path}')
archive.system = archive_qe.run[0].system[0]
```
As a …
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Input: .cif file containing material-of-interest structure, single text file containing what the user would like to calculate and under what conditions.
Output: whatever the user wants, as listed a…
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Currently the tests library cannot be used with DFTK because the error tolerances are not consistently applied. For example
https://github.com/JuliaMolSim/AtomsCalculators.jl/blob/master/src/submo…
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I know this code mainly a framework for processing adsorption data and isotherm fitting but, it is sad that it contains only 1 example kernel for dft calculations, although it is very well written cod…
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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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In cylindrical coordinates, computing the response from a point dipole $\delta(r - r_0)\delta(\phi)\delta(z - z_0)$ involves a Fourier-series expansion of the fields from a ring current source requiri…
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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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### Describe the bug
I did bandwidth calculation for GaN using PBE dft_functinal with out_bandgap 1. The bandgap is 4.39913 eV. But the band gap of GaN using PBE general function should be around 1.7…