mirror of https://github.com/phonopy/phono3py.git
35 lines
1.0 KiB
Plaintext
35 lines
1.0 KiB
Plaintext
&control
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calculation = 'scf'
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pseudo_dir = '/home/togo/espresso/pseudo/'
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/
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&system
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ibrav = 0
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nat = 8
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ntyp = 1
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occupations = 'smearing'
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smearing = 'gaussian'
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degauss = 0.01
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ecutwfc = 50.0
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/
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&electrons
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diagonalization = 'david'
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pbe-n-kjpaw_psl.0.1.UPF
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ATOMIC_POSITIONS crystal
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Si 0.8750000000000000 0.8750000000000000 0.8750000000000000
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Si 0.8750000000000000 0.3750000000000000 0.3750000000000000
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Si 0.3750000000000000 0.8750000000000000 0.3750000000000000
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Si 0.3750000000000000 0.3750000000000000 0.8750000000000000
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Si 0.1250000000000000 0.1250000000000000 0.1250000000000000
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Si 0.1250000000000000 0.6250000000000000 0.6250000000000000
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Si 0.6250000000000000 0.1250000000000000 0.6250000000000000
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Si 0.6250000000000000 0.6250000000000000 0.1250000000000000
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CELL_PARAMETERS angstrom
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5.4661639157319968 0 0
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0 5.4661639157319968 0
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0 0 5.4661639157319968
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K_POINTS automatic
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4 4 4 1 1 1
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