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Commit 5ae14fc4 authored by Nick R. Papior's avatar Nick R. Papior
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test: reduced test requirements for SOC 

Now
1. they are not required to converge
2. k-points reduced substantially
3. mesh-cutoff reduced substantially

It should mean that the tests are actually runable in a couple
of minutes (rather than hours!). The original test values
are there for reference for users.
parent 9253573a
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Showing with 43 additions and 35 deletions
Tests/SOC_FePt_xx/SOC_FePt_xx.fdf
View file @ 5ae14fc4
......@@ -42,24 +42,25 @@ LatticeConstant 1.0 Ang
1.896000000 0.000000000 0.000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
# Original test had: 20 41 41
%block kgrid_Monkhorst_Pack
20 0 0 0.5
0 41 0 0.0
0 0 41 0.0
8 0 0 0.5
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
XC.authors PBE
MeshCutoff 2200. Ry
# Original test had: 2200 Ry
MeshCutoff 350. Ry
SolutionMethod diagon
ElectronicTemperature 50 meV
DM.Tolerance 0.2E-4
MaxSCFIterations 1000
MaxSCFIterations 15
SCF.MustConverge false
DM.MixingWeight 0.01
DM.NumberPulay 6
......
Tests/SOC_FePt_xx_dist/SOC_FePt_xx_dist.fdf
View file @ 5ae14fc4
......@@ -42,22 +42,24 @@ LatticeConstant 1.0 Ang
1.896000000 0.000000000 0.000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
# Original test had: 20 41 41
%block kgrid_Monkhorst_Pack
10 0 0 0.5
0 15 0 0.0
0 0 15 0.0
8 0 0 0.5
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
XC.authors PBE
MeshCutoff 400. Ry
# Original test had: 2200 Ry
MeshCutoff 350. Ry
SolutionMethod diagon
ElectronicTemperature 50 meV
MaxSCFIterations 10
MaxSCFIterations 15
SCF.MustConverge false
DM.MixingWeight 0.01
......
Tests/SOC_FePt_xx_pk/SOC_FePt_xx_pk.fdf
View file @ 5ae14fc4
......@@ -42,22 +42,24 @@ LatticeConstant 1.0 Ang
1.896000000 0.000000000 0.000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
# Original test had: 20 41 41
%block kgrid_Monkhorst_Pack
10 0 0 0.5
0 15 0 0.0
0 0 15 0.0
8 0 0 0.5
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
XC.authors PBE
MeshCutoff 400. Ry
# Original test had: 2200 Ry
MeshCutoff 350. Ry
SolutionMethod diagon
ElectronicTemperature 50 meV
MaxSCFIterations 10
MaxSCFIterations 15
SCF.MustConverge false
Diag.ParallelOverK true
......
Tests/SOC_FePt_xz/SOC_FePt_xz.fdf
View file @ 5ae14fc4
......@@ -42,24 +42,25 @@ LatticeConstant 1.0 Ang
1.896000000 0.000000000 0.000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
# Original test had: 20 41 41
%block kgrid_Monkhorst_Pack
20 0 0 0.5
0 41 0 0.0
0 0 41 0.0
8 0 0 0.5
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
XC.authors PBE
MeshCutoff 2200. Ry
# Original test had: 2200 Ry
MeshCutoff 350. Ry
SolutionMethod diagon
ElectronicTemperature 50 meV
DM.Tolerance 0.2E-4
MaxSCFIterations 1000
MaxSCFIterations 15
SCF.MustConverge false
DM.MixingWeight 0.01
DM.NumberPulay 6
......
Tests/SOC_FePt_zy/SOC_FePt_zy.fdf
View file @ 5ae14fc4
......@@ -43,6 +43,7 @@ LatticeConstant 1.0 Ang
%endblock AtomicCoordinatesAndAtomicSpecies
# Original test had: 41 41 20
%block kgrid_Monkhorst_Pack
41 0 0 0.0
0 41 0 0.0
......@@ -52,15 +53,15 @@ LatticeConstant 1.0 Ang
XC.functional GGA
XC.authors PBE
MeshCutoff 2200. Ry
# Original test had: 2200 Ry
MeshCutoff 350. Ry
SolutionMethod diagon
ElectronicTemperature 50 meV
DM.Tolerance 0.2E-4
MaxSCFIterations 1000
MaxSCFIterations 15
SCF.MustConverge false
DM.MixingWeight 0.01
DM.NumberPulay 6
......
Tests/SOC_FePt_zz/SOC_FePt_zz.fdf
View file @ 5ae14fc4
......@@ -43,24 +43,25 @@ LatticeConstant 1.0 Ang
%endblock AtomicCoordinatesAndAtomicSpecies
# Original test had: 20 41 41
%block kgrid_Monkhorst_Pack
20 0 0 0.5
0 41 0 0.0
0 0 41 0.0
8 0 0 0.5
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
XC.functional GGA
XC.authors PBE
MeshCutoff 2200. Ry
# Original test had: 2200 Ry
MeshCutoff 350. Ry
SolutionMethod diagon
ElectronicTemperature 50 meV
DM.Tolerance 0.2E-4
MaxSCFIterations 1000
MaxSCFIterations 15
SCF.MustConverge false
DM.MixingWeight 0.01
DM.NumberPulay 6
......
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