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mfherbstmfherbst
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Add fixed PseudoDojo 0.5 potentials and change rcut to 5.99 (#12)
1 parent 8527b78 commit c4f291c

1,520 files changed

Lines changed: 376374 additions & 1378 deletions

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‎README.md‎

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‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Ag.toml‎

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rcut = 10.0
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rcut = 5.99
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Ecut = 41
33
supersampling = 2.0
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‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Al.toml‎

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rcut = 10.0
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rcut = 5.99
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Ecut = 20
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Ar.toml‎

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rcut = 10.0
1+
rcut = 5.99
22
Ecut = 33
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/As.toml‎

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@@ -1,4 +1,4 @@
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rcut = 10.0
1+
rcut = 5.99
22
Ecut = 42
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Au.toml‎

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@@ -1,4 +1,4 @@
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rcut = 10.0
1+
rcut = 5.99
22
Ecut = 38
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/B.toml‎

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@@ -1,4 +1,4 @@
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rcut = 10.0
1+
rcut = 5.99
22
Ecut = 38
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Ba.toml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
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rcut = 10.0
1+
rcut = 5.99
22
Ecut = 22
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Be.toml‎

Lines changed: 1 addition & 1 deletion
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@@ -1,4 +1,4 @@
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rcut = 10.0
1+
rcut = 5.99
22
Ecut = 44
33
supersampling = 2.0
44

‎pseudos/dojo.nc.fr.pbe.v0_4.standard.upf/Bi.toml‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
1-
rcut = 10.0
1+
rcut = 5.99
22
Ecut = 33
33
supersampling = 2.0
44

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