PDWF_export_20230314.aiidaThis is an AiiDA archive file that contains all the calculations for the paper. It is exported with AiiDA v2.2.2.
One can import it by using the command:
verdi archive import -- PDWF_export_20230314.aiida
For how to install and use AiiDA, please refer to
aiida_stashed_files-20230726.tarThis file contains the AiiDA stashed files of all the calculations, including
tb.dat, wsvec.dat and cube files generated by Wannier90.
They can be used to compute band structures, DOS, etc.In addition, the aiida_stashed_files.json file serves as a table of contents
for the stashed files, it contains the AiiDA UUIDs of the calculations, chemical
formulae, and the file names and file paths inside the tar file.
list_of_calculations_for_test_structures.txtThis file contains a list of all the calculations that were performed for the 4 test structures: graphene, silicon, copper, and SrVO3. Note for completeness, I exported all the calculations, including the testing ones that are not used in the paper.
For example, the line 4 to line 12 in the file are:
paper/pwbands/test
Si2 5e8fdec5-312d-4f81-aa1e-e3e4615bc99d ProjwfcBandsWorkChain
Cu 6043ef65-9672-4a51-a4bf-ac0682ef8475 ProjwfcBandsWorkChain
O3SrV 7822fa73-ff22-4d1a-a5a5-c5461f4b8096 ProjwfcBandsWorkChain
C2 6e9405a3-df81-4d22-bc30-51d9881e9151 ProjwfcBandsWorkChain nbnd=20
Si2 30a47730-da92-4879-8674-819ec4578920 ProjwfcBandsWorkChain nbnd=40
C2 2366a1d4-e1ef-4973-b3e2-6ef6f3021850 ProjwfcBandsWorkChain nbnd=60
Au 016517d3-7e50-46bf-bcb2-41248eef45ea ProjwfcBandsWorkChain
Si2 2182f4a7-8a2b-4fd0-a790-8c120ced645a ProjwfcBandsWorkChain nbnd=40;custom_pseudo_with_3d
Here, the paper/pwbands/test is the AiiDA group label that contains all the
workflows under this line. The Si2 is the formula of the structure, and the
5e8fdec5-312d-4f81-aa1e-e3e4615bc99d is the UUID of the workflow. The
ProjwfcBandsWorkChain is the AiiDA workflow class name. The nbnd=20 is a
short description of the workflow.
paper/pwbands/testThis group contains pw.x band structure calculations, the description can be:
nbnd=20: the number of bands for pw.x nscf step is set to 20custom_pseudo_with_3d: for a ProjwfcBandsWorkChain workflow, this is using
a custom generated pseudo with a different 3d projector. However, please
note that this is only a reference: actually the PW band structure are not
good, since the new 3d projector replaces one of the old 3d projector, actually
degrading the transferability of the pseudo for conduction bands! DO NOT use
this pseudo for pw.x calculations!paper/wannier/test/analyticThis group contains Wannierizations using standard hydrogenic projectors, the description can be:
remove-O:2s: remove oxygen s orbitals from the Wannierizationadd-Sr:4p: add strontium p orbitals to the Wannierizationadd-Sr:4p:r=2: add strontium p orbitals that have two radial nodes (r=2
in the wannier90 input projection block) to the Wannierizationpaper/wannier/test/scdmThis group contains Wannierizations using SCDM method, the rule for description is the same as previous one.
paper/wannier/test/scdm_custom_pseudo/more_projThe group contains Wannierizations using SCDM method with custom scdm_mu and
scdm_sigma for the pw2wannier90.x input parameters, however I am still using
the standard SSSP pseudo so that the nscf calculation is still correct!
There is only one calculation for silicon:
Si2 edc1d7b2-0526-4b7b-88b5-3f994710127d Wannier90BandsWorkChain nbnd=40;use_custom_pseudo_with_3d_to_compute_scdm_mu_sigma
The description use_custom_pseudo_with_3d_to_compute_scdm_mu_sigma means that
the scdm_mu and scdm_sigma are computed using the projectabilities on silicon
2s, 2p, and 3d orbitals from the custom pseudo with 3d projectors. Thus, the
scdm_mu is higher than default one, so that we can Wannierize the 3d orbitals
(instead of only 2s and 2p orbitals with the default SCDM protocol).
paper/wannier/test/atomproj_qeThis group contains Wannierizations using PDWF method, the description can be:
proj+win-DIS: using projectability plus energy window disentanglement (PD+ED)proj-DIS: using projectability disentanglement (PD)win-DIS: using energy window disentanglement (ED)full_optimization: I explicitly set the optimize_bands_distance_threshold
input of Wannier90OptimizeWorkChain to 0, so that the workflow will exhaust
all the possible combinations of dis_proj_min and dis_proj_max for the
projectability disentanglementpaper/wannier/test/atomproj_openmxThis group contains Wannierizations using PDWF method with OpenMX PAOs, the rule for description is the same as previous one.
paper/wannier/test/atomproj_openmx/more_projThis group contains Wannierizations using PDWF method with OpenMX PAOs, and with additional PAOs (e.g., including also 3d for silicon), the description can be:
dis_froz_max=Ef+12: the dis_froz_max of Wannier90 input is set to 12 eV
above the Fermi energy, to freeze more conduction statespaper/wannier/test/atomproj_custom_pseudo/more_projThis group contains Wannierizations using PDWF method with custom pseudo, there is only calculation:
Si2 a05bd92f-66bd-42c2-8c6a-96223346849b Wannier90OptimizeWorkChain nbnd=40;full_optimization;proj-DIS;add-Si:3d
This calculation uses projectability disentanglement (PD) method, use a custom
pseudo to project also on 3d orbitals, and run a full optimization of dis_proj_min
and dis_proj_max.
list_of_calculations_for_200_structures.txtThis file contains the list of all the calculations for the 200 reference structures, there are four groups:
paper/structure/scdm200: the 200 structurespaper/pwbands/scdm200: QE band structure calculations for the 200 structurespaper/wannier/scdm200/scdm: Wannierizations using SCDM for the 200 structurespaper/wannier/scdm200/atomproj_qe: Wannierizations using PDWF for the 200
structuresThere are some additional groups that are exported:
paper/structure/scdm200: this group contains the 200 reference structurespaper/structure/test: this group contains the 4 test structures