mirror of https://github.com/QMCPACK/qmcpack.git
24 lines
766 B
Python
Executable File
24 lines
766 B
Python
Executable File
#!/usr/bin/env python3
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# This file provided just for reference, not executed in the test
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from ase.build import bulk
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from ase.units import Ry
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from gpaw import GPAW,PW,FermiDirac,setup_paths
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silicon = bulk('Si', 'diamond', a=5.459)
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econv = 1e-9*2*Ry
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ecut = 30*Ry
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silicon.calc = GPAW(xc='PBE',
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setups = {'default':'sg15'}, # Based on standard library of soft SG15 ecps
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mode = PW(ecut,force_complex_dtype=True), # give all modes explicitly
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txt = 'silicon.txt',
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kpts = (2,2,2),
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occupations = FermiDirac(0.1),
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convergence = {'energy':econv},
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symmetry = 'off'
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)
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silicon.get_potential_energy()
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silicon.calc.write('restart.gpw',mode='all') # important to request mode='all'
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