mirror of https://gitlab.com/QEF/q-e.git
36 lines
767 B
Plaintext
Executable File
36 lines
767 B
Plaintext
Executable File
&CONTROL
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calculation = "relax",
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/
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&SYSTEM
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ibrav = 6,
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celldm(1) = 5.3033D0,
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celldm(3) = 8.D0,
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nat = 7,
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ntyp = 1,
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ecutwfc = 12.D0,
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occupations = "smearing",
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smearing = "methfessel-paxton",
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degauss = 0.05D0,
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/
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&ELECTRONS
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mixing_beta = 0.3D0
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/
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&IONS
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bfgs_ndim=3
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/
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ATOMIC_SPECIES
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Al 1.0 Al.pz-vbc.UPF
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ATOMIC_POSITIONS
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Al 0.5000000 0.5000000 -2.121320
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Al 0.0000000 0.0000000 -1.414213
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Al 0.5000000 0.5000000 -0.707107
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Al 0.0000000 0.0000000 0.000000
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Al 0.5000000 0.5000000 0.707107
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Al 0.0000000 0.0000000 1.414213
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Al 0.5000000 0.5000000 2.121320
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K_POINTS
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3
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0.125 0.125 0.0 1.0
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0.125 0.375 0.0 2.0
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0.375 0.375 0.0 1.0
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