mirror of https://github.com/phonopy/phonopy.git
93 lines
4.8 KiB
Plaintext
93 lines
4.8 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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disk_io = 'none'
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/
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&system
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ibrav = 0
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nat = 64
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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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K_POINTS automatic
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2 2 2 1 1 1
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! ibrav = 0, nat = 64, ntyp = 2
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CELL_PARAMETERS bohr
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21.5062228544432017 0.0000000000000000 0.0000000000000000
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0.0000000000000000 21.5062228544432017 0.0000000000000000
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0.0000000000000000 0.0000000000000000 21.5062228544432017
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ATOMIC_SPECIES
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Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF
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Cl 35.45300 Cl.pbe-n-kjpaw_psl.0.1.UPF
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ATOMIC_POSITIONS crystal
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Na 0.0009299633941005 0.0000000000000000 0.0000000000000000
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Na 0.5000000000000000 0.0000000000000000 0.0000000000000000
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Na 0.0000000000000000 0.5000000000000000 0.0000000000000000
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Na 0.5000000000000000 0.5000000000000000 0.0000000000000000
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Na 0.0000000000000000 0.0000000000000000 0.5000000000000000
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Na 0.5000000000000000 0.0000000000000000 0.5000000000000000
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Na 0.0000000000000000 0.5000000000000000 0.5000000000000000
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Na 0.5000000000000000 0.5000000000000000 0.5000000000000000
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Na 0.0000000000000000 0.2500000000000000 0.2500000000000000
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Na 0.5000000000000000 0.2500000000000000 0.2500000000000000
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Na 0.0000000000000000 0.7500000000000001 0.2500000000000000
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Na 0.5000000000000000 0.7500000000000001 0.2500000000000000
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Na 0.0000000000000000 0.2500000000000000 0.7500000000000001
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Na 0.5000000000000000 0.2500000000000000 0.7500000000000001
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Na 0.0000000000000000 0.7500000000000001 0.7500000000000001
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Na 0.5000000000000000 0.7500000000000001 0.7500000000000001
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Na 0.2500000000000000 0.0000000000000000 0.2500000000000000
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Na 0.7500000000000001 0.0000000000000000 0.2500000000000000
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Na 0.2500000000000000 0.5000000000000000 0.2500000000000000
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Na 0.7500000000000001 0.5000000000000000 0.2500000000000000
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Na 0.2500000000000000 0.0000000000000000 0.7500000000000001
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Na 0.7500000000000001 0.0000000000000000 0.7500000000000001
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Na 0.2500000000000000 0.5000000000000000 0.7500000000000001
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Na 0.7500000000000001 0.5000000000000000 0.7500000000000001
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Na 0.2500000000000000 0.2500000000000000 0.0000000000000000
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Na 0.7500000000000001 0.2500000000000000 0.0000000000000000
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Na 0.2500000000000000 0.7500000000000001 0.0000000000000000
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Na 0.7500000000000001 0.7500000000000001 0.0000000000000000
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Na 0.2500000000000000 0.2500000000000000 0.5000000000000000
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Na 0.7500000000000001 0.2500000000000000 0.5000000000000000
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Na 0.2500000000000000 0.7500000000000001 0.5000000000000000
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Na 0.7500000000000001 0.7500000000000001 0.5000000000000000
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Cl 0.2500000000000000 0.2500000000000000 0.2500000000000000
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Cl 0.7500000000000001 0.2500000000000000 0.2500000000000000
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Cl 0.2500000000000000 0.7500000000000001 0.2500000000000000
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Cl 0.7500000000000001 0.7500000000000001 0.2500000000000000
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Cl 0.2500000000000000 0.2500000000000000 0.7500000000000001
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Cl 0.7500000000000001 0.2500000000000000 0.7500000000000001
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Cl 0.2500000000000000 0.7500000000000001 0.7500000000000001
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Cl 0.7500000000000001 0.7500000000000001 0.7500000000000001
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Cl 0.2500000000000000 0.0000000000000000 0.0000000000000000
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Cl 0.7500000000000001 0.0000000000000000 0.0000000000000000
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Cl 0.2500000000000000 0.5000000000000000 0.0000000000000000
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Cl 0.7500000000000001 0.5000000000000000 0.0000000000000000
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Cl 0.2500000000000000 0.0000000000000000 0.5000000000000000
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Cl 0.7500000000000001 0.0000000000000000 0.5000000000000000
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Cl 0.2500000000000000 0.5000000000000000 0.5000000000000000
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Cl 0.7500000000000001 0.5000000000000000 0.5000000000000000
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Cl 0.0000000000000000 0.2500000000000000 0.0000000000000000
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Cl 0.5000000000000000 0.2500000000000000 0.0000000000000000
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Cl 0.0000000000000000 0.7500000000000001 0.0000000000000000
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Cl 0.5000000000000000 0.7500000000000001 0.0000000000000000
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Cl 0.0000000000000000 0.2500000000000000 0.5000000000000000
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Cl 0.5000000000000000 0.2500000000000000 0.5000000000000000
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Cl 0.0000000000000000 0.7500000000000001 0.5000000000000000
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Cl 0.5000000000000000 0.7500000000000001 0.5000000000000000
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Cl 0.0000000000000000 0.0000000000000000 0.2500000000000000
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Cl 0.5000000000000000 0.0000000000000000 0.2500000000000000
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Cl 0.0000000000000000 0.5000000000000000 0.2500000000000000
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Cl 0.5000000000000000 0.5000000000000000 0.2500000000000000
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Cl 0.0000000000000000 0.0000000000000000 0.7500000000000001
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Cl 0.5000000000000000 0.0000000000000000 0.7500000000000001
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Cl 0.0000000000000000 0.5000000000000000 0.7500000000000001
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Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001
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