root / ase / optimize / test / C5H12.py @ 1
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#/usr/bin/env python
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#PBS -l nodes=4:ppn=8
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#PBS -l walltime=13:00:00
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from ase import Atoms |
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from ase.optimize.test import run_test |
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from gpaw import GPAW |
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from gpaw import Mixer |
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from gpaw.poisson import PoissonSolver |
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name = 'C5H12'
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def get_atoms(): |
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atoms = Atoms(symbols='C5H12',
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pbc=[False, False, False], |
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cell=[ |
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[ 16.83752497, 0. , 0. ], |
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[ 0. , 12.18645905, 0. ], |
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[ 0. , 0. , 11.83462179] |
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], |
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positions=[ |
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[ 5.90380523, 5.65545388, 5.91569796], |
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[ 7.15617518, 6.52907738, 5.91569796], |
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[ 8.41815022, 5.66384716, 5.92196554], |
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[ 9.68108996, 6.52891016, 5.91022362], |
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[ 10.93006206, 5.65545388, 5.91569796], |
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[ 5.00000011, 6.30002353, 5.9163716 ], |
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[ 5.88571848, 5.0122839 , 6.82246859], |
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[ 5.88625613, 5.01308931, 5.01214155], |
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[ 7.14329342, 7.18115393, 6.81640316], |
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[ 7.14551332, 7.17200869, 5.00879027], |
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[ 8.41609966, 5.00661165, 5.02355167], |
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[ 8.41971183, 5.0251482 , 6.83462168], |
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[ 9.69568096, 7.18645894, 6.8078633 ], |
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[ 9.68914668, 7.16663649, 5.00000011], |
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[ 10.95518898, 5.02163182, 6.8289018 ], |
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[ 11.83752486, 6.29836826, 5.90274952], |
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[ 10.94464142, 5.00000011, 5.01802495] |
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]) |
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return atoms
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def get_calculator(): |
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calc = GPAW(h=0.2,
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mode = 'lcao',
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basis = 'szp(dzp)',
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mixer=Mixer(beta=0.1, nmaxold=5, weight=50.0), |
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poissonsolver=PoissonSolver(nn='M', relax='GS'), |
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txt='C5H12.txt')
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return calc
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run_test(get_atoms, get_calculator, name + '-gpaw')
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