mirror of https://github.com/QMCPACK/qmcpack.git
42 lines
994 B
Python
Executable File
42 lines
994 B
Python
Executable File
#! /usr/bin/env python3
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from nexus import settings,job,run_project
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from nexus import generate_physical_system
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from nexus import generate_pwscf
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settings(
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pseudo_dir = '../pseudopotentials',
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results = '',
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sleep = 3,
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machine = 'ws16',
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)
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system = generate_physical_system(
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units = 'A',
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axes = '''1.785 1.785 0.000
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0.000 1.785 1.785
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1.785 0.000 1.785''',
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elem_pos = '''
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C 0.0000 0.0000 0.0000
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C 0.8925 0.8925 0.8925
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''',
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C = 4,
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)
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scf = generate_pwscf(
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identifier = 'scf',
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path = 'diamond/scf',
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job = job(cores=16,app='pw.x'),
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input_type = 'generic',
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calculation = 'scf',
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input_dft = 'lda',
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ecutwfc = 200,
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conv_thr = 1e-8,
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system = system,
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pseudos = ['C.BFD.upf'],
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kgrid = (4,4,4),
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kshift = (0,0,0),
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)
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run_project()
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