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Merged
jeanlucf22 merged 1 commit into from
Jul 22, 2024
Merged

Update 2-pyridone example #259

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26 changes: 7 additions & 19 deletions examples/2-pyridone/2-pyridone.cfg
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Original file line number Diff line number Diff line change
@@ -1,5 +1,6 @@
verbosity=1
xcFunctional=PBE
FDtype=4th
[Mesh]
nx=128
ny=128
Expand All @@ -12,30 +13,17 @@ lx=24.
ly=24.
lz=12.
[Potentials]
pseudopotential=pseudo.N_soft_pbe
pseudopotential=pseudo.O_pbe
pseudopotential=pseudo.C_pbe
pseudopotential=pseudo.H_pbe
[Poisson]
solver=MG
max_steps_initial=10
max_steps=10
bcx=periodic
bcy=periodic
bcz=periodic
pseudopotential=pseudo.N_ONCV_PBE_SG15
pseudopotential=pseudo.O_ONCV_PBE_SG15
pseudopotential=pseudo.C_ONCV_PBE_SG15
pseudopotential=pseudo.H_ONCV_PBE_SG15
[Run]
type=QUENCH
[Quench]
step_length=1.5
max_steps=200
atol=1.e-7
num_lin_iterations=2
ortho_freq=20
interval_print_residual=10
[Orbitals]
initial_type=Gaussian
initial_width=1.5
[ProjectedMatrices]
solver=exact
[Restart]
output_type=single_file
[Poisson]
FDtype=4th
10 changes: 5 additions & 5 deletions examples/2-pyridone/README
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
ln -s ../../potentials/pseudo.N_soft_pbe
ln -s ../../potentials/pseudo.O_pbe
ln -s ../../potentials/pseudo.C_pbe
ln -s ../../potentials/pseudo.H_pbe
ln -s ../../potentials/pseudo.N_ONCV_PBE_SG15
ln -s ../../potentials/pseudo.O_ONCV_PBE_SG15
ln -s ../../potentials/pseudo.C_ONCV_PBE_SG15
ln -s ../../potentials/pseudo.H_ONCV_PBE_SG15

srun -ppdebug -n32 /nfs/tmp2/jeanluc/SVN/MGmol/mgmol/branches/bin/mgmol-pel -c 2-pyridone.cfg -l lrs.in -i coords.in
srun -ppdebug -n32 mgmol-opt -c 2-pyridone.cfg -l lrs.in -i coords.in
25 changes: 12 additions & 13 deletions examples/2-pyridone/coords.in
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Original file line number Diff line number Diff line change
@@ -1,13 +1,12 @@
N1 1 10.0818 7.9149 6. 1
O1 2 14.2787 7.9126 6. 1
C1 3 7.9625 9.1867 6. 0
C2 3 7.8388 11.8070 6. 0
C3 3 10.1050 13.1610 6. 0
C4 3 12.3830 11.8680 6. 0
C5 3 12.2810 9.2255 6. 0
H1 4 6.2219 8.0878 6. 1
H2 4 6.0028 12.7142 6. 1
H3 4 10.0754 15.2192 6. 1
H4 4 14.2295 12.7482 6. 1
H5 4 10.2332 6.0038 6. 1

N1 1 10.0818 7.9149 6.
O1 2 14.2787 7.9126 6.
C1 3 7.9625 9.1867 6.
C2 3 7.8388 11.8070 6.
C3 3 10.1050 13.1610 6.
C4 3 12.3830 11.8680 6.
C5 3 12.2810 9.2255 6.
H1 4 6.2219 8.0878 6.
H2 4 6.0028 12.7142 6.
H3 4 10.0754 15.2192 6.
H4 4 14.2295 12.7482 6.
H5 4 10.2332 6.0038 6.