mirror of https://github.com/phonopy/phonopy.git
35 lines
1.0 KiB
Plaintext
35 lines
1.0 KiB
Plaintext
&control
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calculation = 'scf'
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tprnfor = .true.
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tstress = .true.
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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 = 2
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ecutwfc = 70.0
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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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Na 22.98976928 Na.pbe-spn-kjpaw_psl.0.2.UPF
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Cl 35.453 Cl.pbe-n-kjpaw_psl.0.1.UPF
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ATOMIC_POSITIONS crystal
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Na 0.0000000000000000 0.0000000000000000 0.0000000000000000
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Na 0.0000000000000000 0.5000000000000000 0.5000000000000000
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Na 0.5000000000000000 0.0000000000000000 0.5000000000000000
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Na 0.5000000000000000 0.5000000000000000 0.0000000000000000
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Cl 0.5000000000000000 0.5000000000000000 0.5000000000000000
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Cl 0.5000000000000000 0.0000000000000000 0.0000000000000000
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Cl 0.0000000000000000 0.5000000000000000 0.0000000000000000
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Cl 0.0000000000000000 0.0000000000000000 0.5000000000000000
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CELL_PARAMETERS angstrom
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5.6903014761756712 0 0
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0 5.6903014761756712 0
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0 0 5.6903014761756712
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K_POINTS automatic
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8 8 8 1 1 1
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