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Nexus: update outdated cubic specifier to alat for QE #1642

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merged 1 commit into from
Jun 17, 2019
Merged

Nexus: update outdated cubic specifier to alat for QE #1642

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4 changes: 2 additions & 2 deletions nexus/lib/pwscf_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1527,7 +1527,7 @@ def incorporate_system(self,system,elem_order=None):
if not 'cell_parameters' in self:
self.cell_parameters = self.element_types['cell_parameters']()
#end if
self.cell_parameters.specifier = 'cubic'
self.cell_parameters.specifier = 'alat'
self.cell_parameters.vectors = s.axes.copy()

self.k_points.clear()
Expand Down Expand Up @@ -1627,7 +1627,7 @@ def incorporate_system_old(self,system,spin_polarized=None):
if not 'cell_parameters' in self:
self.cell_parameters = self.element_types['cell_parameters']()
#end if
self.cell_parameters.specifier = 'cubic'
self.cell_parameters.specifier = 'alat'
self.cell_parameters.vectors = s.axes.copy()

self.k_points.clear()
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2 changes: 1 addition & 1 deletion nexus/tests/pwscf_input/sample_inputs/VO2_M1_afm.in
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Original file line number Diff line number Diff line change
Expand Up @@ -59,7 +59,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
6 6 6 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
10.86970472 0.00000000 0.00000000
-0.00000000 8.57519925 0.00000000
-5.48695844 0.00000000 8.56456075
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2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/H2O/runs/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -46,7 +46,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
1 1 1 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
8.11160178 0.00000000 0.00000000
0.00000000 8.11160178 0.00000000
0.00000000 0.00000000 8.11160178
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/LiH/runs/nscf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
1 1 1 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
3.55000000 3.55000000 0.00000000
-0.00000000 3.55000000 3.55000000
3.55000000 0.00000000 3.55000000
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/LiH/runs/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
7 7 7 1 1 1

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
3.55000000 3.55000000 0.00000000
-0.00000000 3.55000000 3.55000000
3.55000000 0.00000000 3.55000000
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/c20/runs/c20/scf/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -63,7 +63,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
1 1 1 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
12.42462807 0.00000000 0.00000000
0.00000000 12.42462807 0.00000000
0.00000000 0.00000000 12.42462807
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond/scf/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,7 @@ K_POINTS crystal
0.00000000 0.50000000 0.50000000 0.12500000
0.50000000 0.50000000 0.50000000 0.12500000

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
3.37316115 3.37316115 0.00000000
0.00000000 3.37316115 3.37316115
3.37316115 0.00000000 3.37316115
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond_vacancy/relax/relax.in
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Original file line number Diff line number Diff line change
Expand Up @@ -48,7 +48,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
2 2 2 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
6.74632229 6.74632229 0.00000000
-0.00000000 6.74632229 6.74632229
6.74632229 0.00000000 6.74632229
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond_vacancy/scf/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
2 2 2 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
6.74632229 6.74632229 0.00000000
0.00000000 6.74632229 6.74632229
6.74632229 0.00000000 6.74632229
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/nscf/nscf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ K_POINTS crystal
0.25000000 0.75000000 0.50000000 0.25000000
0.75000000 0.75000000 0.50000000 0.25000000

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
4.65250574 0.00000000 0.00000000
-2.32625287 4.02918816 0.00000000
-0.00000000 0.00000000 18.89726133
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/nscf_opt/nscf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
1 1 1 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
4.65250574 0.00000000 0.00000000
-2.32625287 4.02918816 0.00000000
0.00000000 -0.00000000 18.89726133
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/scf/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
8 8 8 1 1 1

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
4.65250574 0.00000000 0.00000000
-2.32625287 4.02918816 0.00000000
0.00000000 0.00000000 18.89726133
Expand Down
2 changes: 1 addition & 1 deletion nexus/tests/reference/user_examples/qmcpack/oxygen_dimer/scale_1.0/scf.in
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
1 1 1 0 0 0

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
28.34589199 0.00000000 0.00000000
0.00000000 28.34589199 0.00000000
0.00000000 0.00000000 28.34589199
Expand Down
2 changes: 1 addition & 1 deletion ...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_111/relax.in
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
1 1 1 1 1 1

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
10.69584991 10.69584991 0.00000000
0.00000000 10.69584991 10.69584991
10.69584991 0.00000000 10.69584991
Expand Down
2 changes: 1 addition & 1 deletion ...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_222/relax.in
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
2 2 2 1 1 1

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
10.69584991 10.69584991 0.00000000
0.00000000 10.69584991 10.69584991
10.69584991 0.00000000 10.69584991
Expand Down
2 changes: 1 addition & 1 deletion ...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_444/relax.in
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
4 4 4 1 1 1

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
10.69584991 10.69584991 0.00000000
0.00000000 10.69584991 10.69584991
10.69584991 0.00000000 10.69584991
Expand Down
2 changes: 1 addition & 1 deletion ...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_666/relax.in
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
K_POINTS automatic
6 6 6 1 1 1

CELL_PARAMETERS cubic
CELL_PARAMETERS alat
10.69584991 10.69584991 0.00000000
0.00000000 10.69584991 10.69584991
10.69584991 0.00000000 10.69584991
Expand Down