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Fix all minor problems with pseudopotentials (omitted changes)

This commit is contained in:
gonze 2020-07-24 18:57:32 +02:00
parent 947ddfe492
commit 41a043ce82
12 changed files with 7320 additions and 23 deletions
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5274
tests/Psps_for_tests/26fe.num.paw Normal file
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2023
tests/Psps_for_tests/CORE_si_ps.736.lda Normal file
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4
tests/paral/Input/t08.in
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@ -66,8 +66,8 @@ toldff 2.0d-6
paral_kgb 0
autoparal 1
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

2
tests/v5/Input/t21.in
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@ -106,7 +106,7 @@ typat 1 1 2 2 3 3
diemac 6.0
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/PseudosTM_pwteter/9f.pspnc, PseudosTM_pwteter/17cl.pspnc, PseudosHGH_pwteter/82pb.4.hgh"
pseudos "PseudosTM_pwteter/9f.pspnc, PseudosTM_pwteter/17cl.pspnc, PseudosHGH_pwteter/82pb.4.hgh"
#%%<BEGIN TEST_INFO>
#%% [setup]

6
tests/v6/Input/t22.in
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@ -46,7 +46,7 @@
nstep 20
ntypat 2
toldff 2.0d-6
typat 1 2 # Treat the two atoms as inequivalent, in order ot be able to fix the position of one of them, and not the other.
typat 1 2 # Treat the two atoms as inequivalent, in order to be able to fix the position of one of them, and not the other.
znucl 1 1
kptopt 1
@ -57,8 +57,8 @@
natfix 1
iatfix 1
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

6
tests/v6/Input/t24.in
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@ -27,7 +27,7 @@ nband 1
nstep 20
ntypat 2
toldff 2.0d-6
typat 1 2 # Treat the two atoms as inequivalent, in order ot be able to fix the position of one of them, and not the other.
typat 1 2 # Treat the two atoms as inequivalent, in order to be able to fix the position of one of them, and not the other.
znucl 1 1
kptopt 1
@ -40,8 +40,8 @@ ngkpt 4 4 4
mep_mxstep 100.
string_algo 1
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

6
tests/v6/Input/t25.in
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@ -27,7 +27,7 @@ nband 1
nstep 20
ntypat 2
toldff 2.0d-6
typat 1 2 # Treat the two atoms as inequivalent, in order ot be able to fix the position of one of them, and not the other.
typat 1 2 # Treat the two atoms as inequivalent, in order to be able to fix the position of one of them, and not the other.
znucl 1 1
kptopt 1
@ -36,8 +36,8 @@ ngkpt 4 4 4
#This is to save memory and prevent density history storage
densfor_pred 1
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

6
tests/v6/Input/t26.in
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@ -31,7 +31,7 @@ nband 1
nstep 20
ntypat 2
toldff 2.0d-6
typat 1 2 # Treat the two atoms as inequivalent, in order ot be able to fix the position of one of them, and not the other.
typat 1 2 # Treat the two atoms as inequivalent, in order to be able to fix the position of one of them, and not the other.
znucl 1 1
kptopt 1
@ -43,8 +43,8 @@ ngkpt 4 4 4
mep_solver 0
mep_mxstep 100.
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

4
tests/v6/Input/t29.in
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@ -41,8 +41,8 @@ ngkpt 4 4 4
neb_spring 2*0.1
cineb_start 7
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

4
tests/v8/Input/t24.in
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@ -36,8 +36,8 @@
nstep 20
ecut 5
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

4
tests/v8/Input/t27.in
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@ -38,8 +38,8 @@
nstep 35
ecut 5
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]

4
tests/v8/Input/t29.in
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@ -37,8 +37,8 @@
nstep 35
ecut 5
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/1h.pspnc, 1h.pspnc"
pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
pseudos "1h.pspnc, 1h.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]