beauty:2020:tasks
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beauty:2020:tasks [2020/12/10 16:43] – [Upgrading the pseudopotentials in tutorials] Xavier Gonze | beauty:2020:tasks [2020/12/20 12:06] (current) – [Assignment list] Marc Torrent | ||
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list of pseudopotentials currently used (see the files and subdirectories in tests/ | list of pseudopotentials currently used (see the files and subdirectories in tests/ | ||
- | The second table makes the most obvious proposal for the replacement of obsolete pseudopotentials. However, very often, the number of explicitly treated valence electrons is increased, with increase of CPU time (and obviously larger modification of the input and output files). The increase of CPU time might be acceptable, as the speed of the processors has largely increased since the very beginning of the tutorials, but this should be checked... If the increase in CPU time is very large, some other remplacement should be found, or possibly the original pseudopotentials should be retained, but adequate warning should be written. Also, many tutorials were made with LDA. The new pseudos might not be available with a LDA version, so that one should switch to PBE. | + | The second table makes the most obvious proposal for the replacement of obsolete pseudopotentials. However, very often, the number of explicitly treated valence electrons is increased, with probable |
==== Assignment list ==== | ==== Assignment list ==== | ||
- | ^ Filename | + | ^ Filename |
- | ^ ^ ^ CURRENT ^ | + | ^ ^ ^ CURRENT ^ ^ |
- | ^ ^ ^ ^ ^ ^ | + | | base1.md | XGonze | PseudosGTH_pwteter/ |
- | | base1.md | XGonze | PseudosGTH_pwteter/ | + | | base2.md | XGonze | PseudosGTH_pwteter/ |
- | | base2.md | XGonze | PseudosGTH_pwteter/ | + | | base3.md | MCote | PseudosTM_pwteter/ |
- | | base3.md | MCote | PseudosTM_pwteter/ | + | | base4.md | MCote | 13al.981214.fhi | | |
- | | base4.md | MCote | 13al.981214.fhi | + | | basepar.md | BGuster | PseudosHGH_pwteter/ |
- | | basepar.md | BGuster | PseudosHGH_pwteter/ | + | | |
- | | | + | | bse.md | Wei Chen | PseudosTM_pwteter/ |
- | | bse.md | Wei Chen | PseudosTM_pwteter/ | + | | depes.md | SPonce | PseudosTM_pwteter/ |
- | | depes.md | SPonce | PseudosTM_pwteter/ | + | | dftu.md | BAmadon | <color green> |
- | | dftu.md | BAmadon | <color green> | + | | dmft.md (tutoparal) | OGingras | 8o.paw | | |
- | | dmft.md (tutoparal) | OGingras | 8o.paw | + | | | | 8o.2.paw | | |
- | | | | 8o.2.paw | + | | | | 23v.paw | | |
- | | | | 23v.paw | + | | | | 38sr.paw | | |
- | | | | 38sr.paw | + | | elastic.md | BvTroeye | PseudosTM_pwteter/ |
- | | elastic.md | BvTroeye | PseudosTM_pwteter/ | + | | |
- | | | + | | eph.md | MVerstra | 13al.981214.fhi | | |
- | | eph.md | MVerstra | 13al.981214.fhi | + | | eph4isotc.md | MGiantomassi| PseudosTM_pwteter/ |
- | | eph4isotc.md | MGiantomassi| PseudosTM_pwteter/ | + | | | | 05b.soft_tm | | |
- | | | | 05b.soft_tm | + | | eph4mob.md | MGiantomassi | 13al.981214.fhi | | |
- | | eph4mob.md | MGiantomassi | 13al.981214.fhi | + | | | | PseudosTM_pwteter/ |
- | | | | PseudosTM_pwteter/ | + | | eph4zpr.md |MGiantomassi | | | |
- | | eph4zpr.md |MGiantomassi | + | | eph_intro.md |MGiantomassi | | | |
- | | eph_intro.md |MGiantomassi | + | | ffield.md | JZwanziger | PseudosTM_pwteter/ |
- | | ffield.md | JZwanziger | PseudosTM_pwteter/ | + | | | | PseudosTM_pwteter/ |
- | | | | PseudosTM_pwteter/ | + | | fold2bloch.md | BvTroeye | H-LDA-uspp.paw | | |
- | | fold2bloch.md | BvTroeye | H-LDA-uspp.paw | + | | gw1.md | FBruneval | PseudosTM_pwteter/ |
- | | gw1.md | FBruneval | PseudosTM_pwteter/ | + | | gw2.md | FBruneval | 13al.981214.fhi | | |
- | | gw2.md | FBruneval | 13al.981214.fhi | + | | <color green> |
- | | <color green> | + | | longwave (no md yet) | | 14si.fhi | | |
- | | longwave (no md yet) | | 14si.fhi | + | | | | 31-Ga.LDA.fhi | | |
- | | | | 31-Ga.LDA.fhi | + | | | | 15-P.LDA.fhi | | |
- | | | | 15-P.LDA.fhi | + | | nlo.md | LBaguet | PseudosTM_pwteter/ |
- | | nlo.md | LBaguet | PseudosTM_pwteter/ | + | |
| | | PseudosTM_pwteter/ | | | | PseudosTM_pwteter/ | ||
- | | nuc.md | JZwanziger | Si.GGA-PBE-rpaw-1.55.abinit | + | | nuc.md | JZwanziger | Si.GGA-PBE-rpaw-1.55.abinit | <color green> |
- | | | | O.GGA-PBE-rpaw-1.45.abinit | + | | | | O.GGA-PBE-rpaw-1.45.abinit | <color green> |
- | | | | O-GGA-PBE-rpaw-1.41.abinit | + | | | | O-GGA-PBE-rpaw-1.41.abinit | <color green> |
- | | | | Sn-GGA-PBE-rpaw-2.70.abinit | + | | | | Sn-GGA-PBE-rpaw-2.70.abinit | <color green> |
- | | optic.md | FGoudreault | PseudosTM_pwteter/ | + | | optic.md | FGoudreault | PseudosTM_pwteter/ |
| | | PseudosTM_pwteter/ | | | | PseudosTM_pwteter/ | ||
- | | paral_dfpt.md | XGonze | 56ba.psp_mod | + | | paral_dfpt.md | XGonze | 56ba.psp_mod | | |
- | | | | 22ti.psp_mod | | | + | | | | 22ti.psp_mod | | |
- | | | | 8o.psp_mod | | | + | | | | 8o.psp_mod | | |
- | | paral_gspw.md | JBieder | PseudosTM_pwteter/ | + | | paral_gspw.md | JBieder | PseudosTM_pwteter/ |
- | | paral_gswvl.md | MTorrent | B-q3 | | + | | paral_gswvl.md | MTorrent | B-q3 | | |
- | | | | C-q4 | | + | | | | C-q4 | | |
- | | | | H-q1 | | + | | | | H-q1 | | |
- | | paral_images.md | JBieder | + | | paral_images.md | JBieder | | | |
- | | paral_mbt.md | Wei Chen | PseudosTM_pwteter/ | + | | paral_mbt.md | Wei Chen | PseudosTM_pwteter/ |
- | | | | PseudosTM_pwteter/ | + | | | | PseudosTM_pwteter/ |
- | | paral_moldyn.md | JBieder | PseudosTM_pwteter/ | + | | paral_moldyn.md | JBieder | PseudosTM_pwteter/ |
- | | paw1.md | MTorrent | PseudosTM_pwteter/ | + | | paw1.md | MTorrent | PseudosTM_pwteter/ |
- | | | | C.LDA_PW-JTH.xml | + | | | | C.LDA_PW-JTH.xml | | |
- | | paw2.md | MTorrent | Ni.GGA-PBE-paw.bloechl.xml | + | | paw2.md | MTorrent | Ni.GGA-PBE-paw.bloechl.xml | <color green> |
- | | | | Ni.GGA-PBE-paw.rrkj.xml | + | | | | Ni.GGA-PBE-paw.rrkj.xml | <color green> |
- | | paw3.md | MTorrent | + | | paw3.md | MTorrent | | | |
- | | positron.md | MTorrent | Si.LDA-PW-paw.abinit | + | | positron.md | MTorrent | Si.LDA-PW-paw.abinit | < |
- | | | | Si.12el.LDA-PW-paw.abinit | + | | | | Si.12el.LDA-PW-paw.abinit | <color green> |
- | | rf1.md | ONadeau | 13al.981214.fhi | + | | rf1.md | ONadeau | 13al.981214.fhi | | |
- | | | | PseudosTM_pwteter/ | + | | | | PseudosTM_pwteter/ |
- | | rf2.md | ONadeau | 13al.981214.fhi | + | | rf2.md | ONadeau | 13al.981214.fhi | | |
- | | | | PseudosTM_pwteter/ | + | | | | PseudosTM_pwteter/ |
- | | spin.md | EBousquet | PseudosTM_pwteter/ | + | | spin.md | EBousquet | PseudosTM_pwteter/ |
- | | | | PseudosHGH_pwteter/ | + | | | | PseudosHGH_pwteter/ |
- | | | | 83bi.paw | + | | | | 83bi.paw | | |
- | | <color green> | + | | <color green> |
- | | string (see paral_images) | | 8o_hard.paw | + | | string (see paral_images) | | 8o_hard.paw | | |
- | | | | 7n.paw | + | | | | 7n.paw | | |
- | | | | 1h.paw | + | | | | 1h.paw | | |
- | | tddft.md | XGonze | PseudosHGH_pwteter/ | + | | tddft.md | XGonze | PseudosHGH_pwteter/ |
- | | ucalc_crpa.md | ROuterovich | + | | ucalc_crpa.md | ROuterovich |
- | | | | 23v.paw | + | | | | 23v.paw | | |
- | | | | 8o.paw | + | | | | 8o.paw | | |
- | | udet.md | BAmadon | <color green> | + | | udet.md | BAmadon | <color green> |
- | | wannier90.md | BAmadon | PseudosTM_pwteter/ | + | | wannier90.md | BAmadon | PseudosTM_pwteter/ |
- | | | | Si-LDA.paw | + | | | | Si-LDA.paw | | |
- | | | | PseudosTM_pwteter/ | + | | | | PseudosTM_pwteter/ |
- | ^ ^ ^ ^ ^ ^ | + | ^ ^ ^ ^ ^ |
==== Tentative translation table, from current to new pseudopotentials ==== | ==== Tentative translation table, from current to new pseudopotentials ==== | ||
Line 143: | Line 142: | ||
| O.GGA-PBE-rpaw-1.45.abinit | | O.GGA-PBE-rpaw-1.45.abinit | ||
| Si-LDA.paw | | Si-LDA.paw | ||
- | | Si.LDA-PW-paw.abinit | + | | Si.LDA-PW-paw.abinit |
- | | Si.12el.LDA-PW-paw.abinit | + | | Si.12el.LDA-PW-paw.abinit |
| Si.GGA-PBE-rpaw-1.55.abinit | | Si.GGA-PBE-rpaw-1.55.abinit | ||
| Ni.GGA-PBE-paw.bloechl.xml | | Ni.GGA-PBE-paw.bloechl.xml | ||
| Ni.GGA-PBE-paw.rrkj.xml | | Ni.GGA-PBE-paw.rrkj.xml | ||
| Sn-GGA-PBE-rpaw-2.70.abinit | | Sn-GGA-PBE-rpaw-2.70.abinit |
beauty/2020/tasks.1607615010.txt.gz · Last modified: 2020/12/10 16:43 by Xavier Gonze