beauty:2020:tasks
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| beauty:2020:tasks [2020/12/08 20:42] – [Tentative translation table, from current to new pseudopotentials] Xavier Gonze | beauty:2020:tasks [2020/12/20 12:06] (current) – [Assignment list] Marc Torrent | ||
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| Line 4: | Line 4: | ||
| all tutorials should be upgraded to use recommended ABINIT pseudopotentials, | all tutorials should be upgraded to use recommended ABINIT pseudopotentials, | ||
| This means first looking at the current state of the tutorial, | This means first looking at the current state of the tutorial, | ||
| - | then, in the input file, replacing old pseudopotentials by those downloaded from the pseudodojo (already stored in Psps_for_tests), | + | then, in the input file, replacing old pseudopotentials by those downloaded from the pseudodojo (already stored in tests/Psps_for_tests), |
| the input files for the tests, upgrading the corresponding output reference files (optional at this stage), | the input files for the tests, upgrading the corresponding output reference files (optional at this stage), | ||
| then run on the whole test farm, and possibly upgrade again the output reference files, and adjust the tolerances | then run on the whole test farm, and possibly upgrade again the output reference files, and adjust the tolerances | ||
| Line 11: | Line 11: | ||
| In the following table, the list of tutorials (actually, the list of *.md files in doc/ | In the following table, the list of tutorials (actually, the list of *.md files in doc/ | ||
| - | list of pseudopotentials currently used (see the directories | + | list of pseudopotentials currently used (see the files and subdirectories in tests/Psps_for_tests), and whether they are obsolete or not. |
| - | 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 |
| - | ==== The following assignment | + | ==== Assignment |
| - | ^ 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 ==== | ||
| ^ Pseudos ^ Nval ^ Pseudos ^ Nval ^ Ecut ^ Comments ... ^ | ^ Pseudos ^ Nval ^ Pseudos ^ Nval ^ Ecut ^ Comments ... ^ | ||
| - | ^ CURRENT ^ ^ PROPOSAL | + | ^ CURRENT ^ ^ PROPOSAL ^ ^ (recomm) ^ ^ |
| ^ | ^ | ||
| | PseudosGTH_pwteter/ | | PseudosGTH_pwteter/ | ||
| 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.1607456552.txt.gz · Last modified: 2020/12/08 20:42 by Xavier Gonze