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mohanchenmohanchen
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update HSE testing information
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14 files changed

+16
-20
lines changed

14 files changed

+16
-20
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‎tests/integrate/503_NO_KP_S4_HSE/INPUT‎

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#Parameters (1.General)
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suffix autotest
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calculation scf
5-
ntype 2
65
symmetry 0
76
nspin 4
87
lspinorb 1

‎tests/integrate/510_NO_KP_HSE_symm/INPUT‎ renamed to ‎tests/integrate/508_NO_KP_HSE_symm/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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ntype 1
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symmetry 1
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gamma_only 0
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nspin 1
87

98
#Parameters (2.Iteration)
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ecutwfc 50
11-
scf_thr 1E-5
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ecutwfc 10
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scf_thr 1E-7
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scf_nmax 100
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calculation scf

‎tests/integrate/510_NO_KP_HSE_symm/KPT‎ renamed to ‎tests/integrate/508_NO_KP_HSE_symm/KPT‎

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‎tests/integrate/511_NO_KP_HSE_complex/STRU‎ renamed to ‎tests/integrate/508_NO_KP_HSE_symm/STRU‎

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@@ -2,7 +2,7 @@ ATOMIC_SPECIES
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Si 1.000 Si_dojo_nsoc.upf
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44
NUMERICAL_ORBITAL
5-
Si_dojo_6au.orb
5+
Si_dojo_6au_sz.orb
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77
LATTICE_CONSTANT
88
1.889766

‎tests/integrate/510_NO_KP_HSE_symm/jd‎ renamed to ‎tests/integrate/508_NO_KP_HSE_symm/jd‎

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‎tests/integrate/508_NO_KP_HSE_symm/result.ref‎

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etotref -189.4277005989405893
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etotperatomref -94.7138502995
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totalforceref 0.000000
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totalstressref 2155.899405
5+
pointgroupref D_3d
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spacegroupref O_h
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nksibzref 3
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totaltimeref 3.12

‎tests/integrate/510_NO_KP_HSE_symm/threshold‎ renamed to ‎tests/integrate/508_NO_KP_HSE_symm/threshold‎

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‎tests/integrate/511_NO_KP_HSE_complex/INPUT‎ renamed to ‎tests/integrate/509_NO_KP_HSE_comp/INPUT‎

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11
INPUT_PARAMETERS
22
#Parameters (1.General)
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suffix autotest
4-
ntype 1
54
symmetry -1
65
gamma_only 0
76
nspin 1
87

98
#Parameters (2.Iteration)
10-
ecutwfc 20
9+
ecutwfc 10
1110
scf_thr 1E-5
1211
scf_nmax 100
1312

‎tests/integrate/511_NO_KP_HSE_complex/KPT‎ renamed to ‎tests/integrate/509_NO_KP_HSE_comp/KPT‎

File renamed without changes.

‎tests/integrate/510_NO_KP_HSE_symm/STRU‎ renamed to ‎tests/integrate/509_NO_KP_HSE_comp/STRU‎

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@@ -2,7 +2,7 @@ ATOMIC_SPECIES
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Si 1.000 Si_dojo_nsoc.upf
33

44
NUMERICAL_ORBITAL
5-
Si_dojo_6au.orb
5+
Si_dojo_6au_sz.orb
66

77
LATTICE_CONSTANT
88
1.889766

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