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beauty:2020:tasks [2020/12/10 16:45] – [Assignment list] Xavier Gonzebeauty: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/Psps_for_tests), and whether they are obsolete or not. 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 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.
  
 ==== Assignment list ==== ==== Assignment list ====
  
  
-^ Filename                 ^ Assignement         ^ Pseudos ^ Comments ? ^ Done ?       ^ +^ Filename                 ^ Assignement         ^ Pseudos ^ Comments ? ^ 
-^ ^    ^ CURRENT ^  ^ (Y=YES) ^ +^ ^    ^ CURRENT ^  ^ 
-^ ^   ^ ^ ^ ^ +| base1.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  | 
-| base1.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  |  | +| base2.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  | 
-| base2.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  |  | +| base3.md | MCote | PseudosTM_pwteter/14si.pspnc |  | 
-| base3.md | MCote | PseudosTM_pwteter/14si.pspnc |  |  | +| base4.md | MCote | 13al.981214.fhi |  | 
-| base4.md | MCote | 13al.981214.fhi |  |  | +| basepar.md | BGuster | PseudosHGH_pwteter/82pb.4.hgh |  | 
-| basepar.md | BGuster | PseudosHGH_pwteter/82pb.4.hgh |  |  | +|   |   | PseudosHGH_pwteter/26fe.8.hgh |  | 
-|   |   | PseudosHGH_pwteter/26fe.8.hgh |  |  | +| bse.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  | 
-| bse.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  |  | +| depes.md | SPonce | PseudosTM_pwteter/6c.pspnc |  | 
-| depes.md | SPonce | PseudosTM_pwteter/6c.pspnc |  |  | +| dftu.md | BAmadon | <color green>Already from Pseudodojo</color> |  | 
-| dftu.md | BAmadon | <color green>Already from Pseudodojo</color> |  |  | +| 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/13al.pspnc |  | 
-| elastic.md | BvTroeye | PseudosTM_pwteter/13al.pspnc |  |  | +|   |   | PseudosTM_pwteter/33as.pspnc |  | 
-|   |   | PseudosTM_pwteter/33as.pspnc |  |  | +| eph.md | MVerstra | 13al.981214.fhi |  | 
-| eph.md | MVerstra | 13al.981214.fhi |  |  | +| eph4isotc.md | MGiantomassi| PseudosTM_pwteter/12mg.pspnc |  | 
-| eph4isotc.md | MGiantomassi| PseudosTM_pwteter/12mg.pspnc |  |  | +|  |  | 05b.soft_tm |  | 
-|  |  | 05b.soft_tm |  |  | +| eph4mob.md | MGiantomassi | 13al.981214.fhi |  | 
-| eph4mob.md | MGiantomassi | 13al.981214.fhi |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +| eph4zpr.md |MGiantomassi |  |  | 
-| eph4zpr.md |MGiantomassi |  |  |  | +| eph_intro.md |MGiantomassi |  |  | 
-| eph_intro.md |MGiantomassi |  |  |  | +| ffield.md | JZwanziger | PseudosTM_pwteter/13al.pspnc |  | 
-| ffield.md | JZwanziger | PseudosTM_pwteter/13al.pspnc |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +| fold2bloch.md | BvTroeye | H-LDA-uspp.paw |  | 
-| fold2bloch.md | BvTroeye | H-LDA-uspp.paw |  |  | +| gw1.md | FBruneval | PseudosTM_pwteter/14si.pspnc |  | 
-| gw1.md | FBruneval | PseudosTM_pwteter/14si.pspnc |  |  | +| gw2.md | FBruneval | 13al.981214.fhi |  | 
-| gw2.md | FBruneval | 13al.981214.fhi |  |  | +| <color green>lattice_model.md</color> | MSchmitt | <color green>(no pseudos in multibinit)</color> |  | 
-| <color green>lattice_model.md</color> | MSchmitt | <color green>(no pseudos in multibinit)</color> |  |  | +| 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/13al.pspnc |  |
-| nlo.md | LBaguet | PseudosTM_pwteter/13al.pspnc |  |  |+
 |  |  | PseudosTM_pwteter/33as.pspnc | |  |  | PseudosTM_pwteter/33as.pspnc |
-| nuc.md | JZwanziger | Si.GGA-PBE-rpaw-1.55.abinit | <color green>Not to be changed !</color> | | +| nuc.md | JZwanziger | Si.GGA-PBE-rpaw-1.55.abinit | <color green>Not to be changed !</color> | 
-|  |  | O.GGA-PBE-rpaw-1.45.abinit | <color green>Not to be changed !</color> |  | +|  |  | O.GGA-PBE-rpaw-1.45.abinit | <color green>Not to be changed !</color> | 
-|  |  | O-GGA-PBE-rpaw-1.41.abinit | <color green>Not to be changed !</color> |  | +|  |  | O-GGA-PBE-rpaw-1.41.abinit | <color green>Not to be changed !</color> | 
-|  |  | Sn-GGA-PBE-rpaw-2.70.abinit | <color green>Not to be changed !</color> |  | +|  |  | Sn-GGA-PBE-rpaw-2.70.abinit | <color green>Not to be changed !</color> | 
-| optic.md | FGoudreault | PseudosTM_pwteter/31ga.pspnc |  |  |+| optic.md | FGoudreault | PseudosTM_pwteter/31ga.pspnc |  |
 |  |  | PseudosTM_pwteter/33as.pspnc | |  |  | PseudosTM_pwteter/33as.pspnc |
-| 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/79au.pspnc |  |  | +| paral_gspw.md | JBieder | PseudosTM_pwteter/79au.pspnc |  | 
-| 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/14si.pspnc |  |  | +| paral_mbt.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  | 
-| | | PseudosTM_pwteter/8o.pspnc | | | +| | | PseudosTM_pwteter/8o.pspnc | | 
-| paral_moldyn.md | JBieder | PseudosTM_pwteter/13al.pspnc |  |  | +| paral_moldyn.md | JBieder | PseudosTM_pwteter/13al.pspnc |  | 
-| paw1.md | MTorrent | PseudosTM_pwteter/6c.pspnc |  |  | +| paw1.md | MTorrent | PseudosTM_pwteter/6c.pspnc |  | 
-|  |  | C.LDA_PW-JTH.xml |  |  | +|  |  | C.LDA_PW-JTH.xml |  | 
-| paw2.md | MTorrent | Ni.GGA-PBE-paw.bloechl.xml | <color green>Not to be changed !</color> |  | +| paw2.md | MTorrent | Ni.GGA-PBE-paw.bloechl.xml | <color green>Not to be changed !</color> | 
-|  |  | Ni.GGA-PBE-paw.rrkj.xml | <color green>Not to be changed !</color> | | +|  |  | Ni.GGA-PBE-paw.rrkj.xml | <color green>Not to be changed !</color> | 
-| paw3.md | MTorrent |  |  |  | +| paw3.md | MTorrent |  |  | 
-| positron.md | MTorrent | Si.LDA-PW-paw.abinit | <color green>Not to be changed !</color> |   | +| positron.md | MTorrent | Si.LDA-PW-paw.abinit | <color blue>Replaced by pseudo dojo !</color> | 
-|  |  | Si.12el.LDA-PW-paw.abinit | <color green>Not to be changed !</color> |  | +|  |  | Si.12el.LDA-PW-paw.abinit | <color green>Not to be changed !</color> | 
-| rf1.md | ONadeau | 13al.981214.fhi |  |  | +| rf1.md | ONadeau | 13al.981214.fhi |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-| rf2.md | ONadeau | 13al.981214.fhi |  |  | +| rf2.md | ONadeau | 13al.981214.fhi |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-| spin.md | EBousquet | PseudosTM_pwteter/26fe.pspnc |  |  | +| spin.md | EBousquet | PseudosTM_pwteter/26fe.pspnc |  | 
-|  |  | PseudosHGH_pwteter/73ta.13.hgh |  |  | +|  |  | PseudosHGH_pwteter/73ta.13.hgh |  | 
-|  |  | 83bi.paw |  |  | +|  |  | 83bi.paw |  | 
-| <color green>spin_model.md</color> | HeXu | <color green>(no pseudos in multibinit)</color> |  |  | +| <color green>spin_model.md</color> | HeXu | <color green>(no pseudos in multibinit)</color> |  | 
-| 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/7n.5.hgh |  |  | +| tddft.md | XGonze | PseudosHGH_pwteter/7n.5.hgh |  | 
-| ucalc_crpa.md | ROuterovich  | 38sr.paw |  |  | +| ucalc_crpa.md | ROuterovich  | 38sr.paw |  | 
-|  |  | 23v.paw |  |  | +|  |  | 23v.paw |  | 
-|  |  | 8o.paw |  |  | +|  |  | 8o.paw |  | 
-| udet.md | BAmadon | <color green>Already from Pseudodojo</color> |  |  | +| udet.md | BAmadon | <color green>Already from Pseudodojo</color> |  | 
-| wannier90.md | BAmadon | PseudosTM_pwteter/14si.pspnc |  |  | +| wannier90.md | BAmadon | PseudosTM_pwteter/14si.pspnc |  | 
-|  |  | Si-LDA.paw |  |  | +|  |  | Si-LDA.paw |  | 
-|  |  | PseudosTM_pwteter/1h.pspnc |  |  | +|  |  | PseudosTM_pwteter/1h.pspnc |  | 
-^ ^ ^ ^ ^ ^+^ ^ ^ ^ ^
 ==== Tentative translation table, from current to new pseudopotentials ==== ==== Tentative translation table, from current to new pseudopotentials ====
  
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 | O.GGA-PBE-rpaw-1.45.abinit   | 6 |  |  |  | <color green>Not to be changed !</color> | | O.GGA-PBE-rpaw-1.45.abinit   | 6 |  |  |  | <color green>Not to be changed !</color> |
 | Si-LDA.paw   | 4 | Pseudodojo_paw_pw*/Si.xml| 4 | 10 |  | | Si-LDA.paw   | 4 | Pseudodojo_paw_pw*/Si.xml| 4 | 10 |  |
-| Si.LDA-PW-paw.abinit   | 4 |  |  |  | <color green>Not to be changed !</color> | +| Si.LDA-PW-paw.abinit   | 4 | Pseudodojo_paw_pw*/Si.xml |  |  | <color blue>MT changed it!</color> | 
-| Si.12el.LDA-PW-paw.abinit    | 12 | |   |  | <color green>Not to be changed !</color> |+| Si.12el.LDA-PW-paw.abinit    | 12 | <color blue>Re-generated from Pseudodojo_paw_pw*/Si.xml (just adding 8 el)!</color>|   |  |  |
 | Si.GGA-PBE-rpaw-1.55.abinit   | 4 | |   |  | <color green>Not to be changed !</color> | | Si.GGA-PBE-rpaw-1.55.abinit   | 4 | |   |  | <color green>Not to be changed !</color> |
 | Ni.GGA-PBE-paw.bloechl.xml   | 10 | |   |  |<color green>Not to be changed !</color> | | Ni.GGA-PBE-paw.bloechl.xml   | 10 | |   |  |<color green>Not to be changed !</color> |
 | Ni.GGA-PBE-paw.rrkj.xml    | 10   | |   |  |<color green>Not to be changed !</color> | | Ni.GGA-PBE-paw.rrkj.xml    | 10   | |   |  |<color green>Not to be changed !</color> |
 | Sn-GGA-PBE-rpaw-2.70.abinit   | 4 |  |  |  | <color green>Not to be changed !</color>| | Sn-GGA-PBE-rpaw-2.70.abinit   | 4 |  |  |  | <color green>Not to be changed !</color>|
beauty/2020/tasks.1607615113.txt.gz · Last modified: 2020/12/10 16:45 by Xavier Gonze