root / ase / optimize / test / C5H12.py @ 1
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| 1 | 1 | tkerber | #/usr/bin/env python
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| 2 | 1 | tkerber | #PBS -l nodes=4:ppn=8
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| 3 | 1 | tkerber | #PBS -l walltime=13:00:00
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| 4 | 1 | tkerber | from ase import Atoms |
| 5 | 1 | tkerber | from ase.optimize.test import run_test |
| 6 | 1 | tkerber | from gpaw import GPAW |
| 7 | 1 | tkerber | from gpaw import Mixer |
| 8 | 1 | tkerber | from gpaw.poisson import PoissonSolver |
| 9 | 1 | tkerber | |
| 10 | 1 | tkerber | name = 'C5H12'
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| 11 | 1 | tkerber | |
| 12 | 1 | tkerber | def get_atoms(): |
| 13 | 1 | tkerber | atoms = Atoms(symbols='C5H12',
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| 14 | 1 | tkerber | pbc=[False, False, False], |
| 15 | 1 | tkerber | cell=[ |
| 16 | 1 | tkerber | [ 16.83752497, 0. , 0. ], |
| 17 | 1 | tkerber | [ 0. , 12.18645905, 0. ], |
| 18 | 1 | tkerber | [ 0. , 0. , 11.83462179] |
| 19 | 1 | tkerber | ], |
| 20 | 1 | tkerber | positions=[ |
| 21 | 1 | tkerber | [ 5.90380523, 5.65545388, 5.91569796], |
| 22 | 1 | tkerber | [ 7.15617518, 6.52907738, 5.91569796], |
| 23 | 1 | tkerber | [ 8.41815022, 5.66384716, 5.92196554], |
| 24 | 1 | tkerber | [ 9.68108996, 6.52891016, 5.91022362], |
| 25 | 1 | tkerber | [ 10.93006206, 5.65545388, 5.91569796], |
| 26 | 1 | tkerber | [ 5.00000011, 6.30002353, 5.9163716 ], |
| 27 | 1 | tkerber | [ 5.88571848, 5.0122839 , 6.82246859], |
| 28 | 1 | tkerber | [ 5.88625613, 5.01308931, 5.01214155], |
| 29 | 1 | tkerber | [ 7.14329342, 7.18115393, 6.81640316], |
| 30 | 1 | tkerber | [ 7.14551332, 7.17200869, 5.00879027], |
| 31 | 1 | tkerber | [ 8.41609966, 5.00661165, 5.02355167], |
| 32 | 1 | tkerber | [ 8.41971183, 5.0251482 , 6.83462168], |
| 33 | 1 | tkerber | [ 9.69568096, 7.18645894, 6.8078633 ], |
| 34 | 1 | tkerber | [ 9.68914668, 7.16663649, 5.00000011], |
| 35 | 1 | tkerber | [ 10.95518898, 5.02163182, 6.8289018 ], |
| 36 | 1 | tkerber | [ 11.83752486, 6.29836826, 5.90274952], |
| 37 | 1 | tkerber | [ 10.94464142, 5.00000011, 5.01802495] |
| 38 | 1 | tkerber | ]) |
| 39 | 1 | tkerber | return atoms
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| 40 | 1 | tkerber | |
| 41 | 1 | tkerber | def get_calculator(): |
| 42 | 1 | tkerber | calc = GPAW(h=0.2,
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| 43 | 1 | tkerber | mode = 'lcao',
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| 44 | 1 | tkerber | basis = 'szp(dzp)',
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| 45 | 1 | tkerber | mixer=Mixer(beta=0.1, nmaxold=5, weight=50.0), |
| 46 | 1 | tkerber | poissonsolver=PoissonSolver(nn='M', relax='GS'), |
| 47 | 1 | tkerber | txt='C5H12.txt')
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| 48 | 1 | tkerber | return calc
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| 49 | 1 | tkerber | |
| 50 | 1 | tkerber | run_test(get_atoms, get_calculator, name + '-gpaw') |