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Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet. #3914
Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet. #3914
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- Added PBE_64 to the list of valid POTCARs. - Updated documentation to include PBE_64.
* Add HSE-optimized vdW parameters for dftd3 and dftd3-bj
This PR may not be a good way. Another way I can think of is to modify vdw_parameters.yaml as follows: diff --git a/src/pymatgen/io/vasp/vdW_parameters.yaml b/src/pymatgen/io/vasp/vdW_parameters.yaml
index 6708fbd1e..8adcda275 100644
--- a/src/pymatgen/io/vasp/vdW_parameters.yaml
+++ b/src/pymatgen/io/vasp/vdW_parameters.yaml
@@ -3,8 +3,15 @@ dftd2:
IVDW: 1
dftd3:
IVDW: 11
+ hse:
+ VDW_SR: 1.129
+ VDW_S8: 0.109
dftd3-bj:
IVDW: 12
+ hse:
+ VDW_A1: 0.383
+ VDW_S8: 2.310
+ VDW_A2: 5.685
dftd4:
IVDW: 13
ts: However, I could not effectively implement the corresponding code adjustments in other parts of pymatgen for this alternative method. |
Also see here for the related discussion. |
Pls add tests for the new parameters. @mkhorton What needs to be done about the hashes? I still maintain the hashes are creating more headache than they solve. |
@shyuep What do you mean by saying the hashes here? |
The failing tests are due to a hash check whenever input set yaml files are modified. |
|
Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet. For the related discussion and information, see below:
https://www.vasp.at/forum/viewtopic.php?t=19551
https://github.com/dftd3/simple-dftd3/blob/3a50cbdf8566b3caa8760499ae21746ec9a5e535/assets/parameters.toml#L80-L82