root / ase / optimize / test / C2_Cu100.py @ 1
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#PBS -l nodes=4:ppn=8
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#PBS -l walltime=13:00:00
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import numpy as np |
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from ase import Atoms |
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from ase.constraints import FixedPlane, FixAtoms |
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from ase.optimize.test import run_test |
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from gpaw import GPAW, Mixer |
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from gpaw.poisson import PoissonSolver |
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def get_calculator(): |
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basis = 'szp(dzp)'
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calc = GPAW(gpts=(64, 64, 128), # ca h=0.25 |
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width=0.1,
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nbands=-5,
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xc='LDA',
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mode='lcao',
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txt='C2_Cu100.txt',
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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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stencils=(3, 3), |
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maxiter=400,
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basis=basis) |
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return calc
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def get_atoms(): |
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srf = Atoms('Cu64',[(1.2763, 1.2763, 4.0000), |
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(3.8290, 1.2763, 4.0000), |
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(6.3816, 1.2763, 4.0000), |
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(8.9343, 1.2763, 4.0000), |
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(1.2763, 3.8290, 4.0000), |
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(3.8290, 3.8290, 4.0000), |
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(6.3816, 3.8290, 4.0000), |
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(8.9343, 3.8290, 4.0000), |
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(1.2763, 6.3816, 4.0000), |
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(3.8290, 6.3816, 4.0000), |
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(6.3816, 6.3816, 4.0000), |
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(8.9343, 6.3816, 4.0000), |
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(1.2763, 8.9343, 4.0000), |
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(3.8290, 8.9343, 4.0000), |
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(6.3816, 8.9343, 4.0000), |
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(8.9343, 8.9343, 4.0000), |
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(0.0000, 0.0000, 5.8050), |
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(2.5527, 0.0000, 5.8050), |
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(5.1053, 0.0000, 5.8050), |
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(7.6580, 0.0000, 5.8050), |
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(0.0000, 2.5527, 5.8050), |
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(2.5527, 2.5527, 5.8050), |
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(5.1053, 2.5527, 5.8050), |
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(7.6580, 2.5527, 5.8050), |
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(0.0000, 5.1053, 5.8050), |
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(2.5527, 5.1053, 5.8050), |
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(5.1053, 5.1053, 5.8050), |
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(7.6580, 5.1053, 5.8050), |
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(0.0000, 7.6580, 5.8050), |
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(2.5527, 7.6580, 5.8050), |
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(5.1053, 7.6580, 5.8050), |
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(7.6580, 7.6580, 5.8050), |
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(1.2409, 1.2409, 7.6081), |
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(3.7731, 1.2803, 7.6603), |
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(6.3219, 1.3241, 7.6442), |
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(8.8935, 1.2669, 7.6189), |
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(1.2803, 3.7731, 7.6603), |
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(3.8188, 3.8188, 7.5870), |
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(6.3457, 3.8718, 7.6649), |
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(8.9174, 3.8340, 7.5976), |
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(1.3241, 6.3219, 7.6442), |
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(3.8718, 6.3457, 7.6649), |
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(6.3945, 6.3945, 7.6495), |
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(8.9576, 6.3976, 7.6213), |
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(1.2669, 8.8935, 7.6189), |
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(3.8340, 8.9174, 7.5976), |
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(6.3976, 8.9576, 7.6213), |
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(8.9367, 8.9367, 7.6539), |
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(0.0582, 0.0582, 9.4227), |
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(2.5965, -0.2051, 9.4199), |
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(5.1282, 0.0663, 9.4037), |
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(7.6808, -0.0157, 9.4235), |
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(-0.2051, 2.5965, 9.4199), |
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(2.1913, 2.1913, 9.6123), |
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(5.0046, 2.5955, 9.4873), |
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(7.5409, 2.5336, 9.4126), |
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(0.0663, 5.1282, 9.4037), |
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(2.5955, 5.0046, 9.4873), |
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(5.3381, 5.3381, 9.6106), |
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(7.8015, 5.0682, 9.4237), |
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(-0.0157, 7.6808, 9.4235), |
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(2.5336, 7.5409, 9.4126), |
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(5.0682, 7.8015, 9.4237), |
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(7.6155, 7.6155, 9.4317)]) |
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c2=Atoms('C2', [(3.2897, 3.2897, 10.6627), |
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(4.2113, 4.2113, 10.6493)]) |
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srf.extend(c2) |
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srf.pbc=(1, 1, 0) |
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srf.set_cell([ 10.2106, 10.2106, 20.6572],scale_atoms=False) |
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mask=[a.index < 32 for a in srf] |
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c1 = FixedPlane(-1, (1/np.sqrt(2), 1/np.sqrt(2), 1)) |
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c2 = FixedPlane(-2, (1/np.sqrt(2), 1/np.sqrt(2), 1)) |
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constraint = FixAtoms(mask=mask) |
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srf.set_constraint([constraint, c1, c2]) |
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return srf
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run_test(get_atoms, get_calculator, 'C2_Cu100')
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