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Merged
jeanlucf22 merged 1 commit into from
Jul 29, 2024
Merged

Add new example: pinned H2O #261

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3 changes: 3 additions & 0 deletions examples/PinnedH2O/README
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Single water molecule MD, with Oxigen atom pinned to (0,0,0) coordinate:

mpirun -np 4 mgmol-opt -c mgmol.cfg -i coords.in
3 changes: 3 additions & 0 deletions examples/PinnedH2O/coords.in
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O1 1 0.00 0.00 0.00 0
H1 2 -0.45 1.42 -1.07 1
H2 2 -0.45 -1.48 -0.97 1
35 changes: 35 additions & 0 deletions examples/PinnedH2O/mgmol.cfg
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verbosity=1
xcFunctional=PBE
FDtype=Mehrstellen
[Mesh]
nx=64
ny=64
nz=64
[Domain]
ox=-6.
oy=-6.
oz=-6.
lx=12.
ly=12.
lz=12.
[Potentials]
pseudopotential=pseudo.O_ONCV_PBE_SG15
pseudopotential=pseudo.H_ONCV_PBE_SG15
[Run]
type=MD
[MD]
num_steps=50
dt=40.
thermostat=ON
[Thermostat]
type=Berendsen
temperature=1000.
relax_time=800.
[Quench]
max_steps=100
atol=1.e-8
[Orbitals]
initial_type=Random
initial_width=2.
[Restart]
output_level=0