mirror of https://gitlab.com/QEF/q-e.git
36 lines
695 B
Plaintext
36 lines
695 B
Plaintext
&control
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calculation = 'vc-relax'
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/
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&system
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ibrav= 0,
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celldm(1) = 1.889725989 !Ang to a.u. conv.
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nat= 2,
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ntyp= 1,
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ecutwfc=20
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occupations = 'smearing'
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smearing='mp'
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degauss=0.01
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nspin = 1
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starting_magnetization(1) = +.5
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/
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&electrons
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conv_thr = 1.0d-6
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/
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&ions
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ion_dynamics='bfgs'
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/
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&cell
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cell_dynamics='bfgs'
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/
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CELL_PARAMETERS {alat}
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0.000000000 2.893335939 2.893335939
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2.893335939 0.000000000 2.893335939
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2.893335939 2.893335939 0.000000000
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ATOMIC_SPECIES
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Ge 72.610 Ge.pbe-kjpaw.UPF
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ATOMIC_POSITIONS {crystal}
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Ge 0.00 0.00 0.00
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Ge 0.25 0.25 0.25
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K_POINTS {automatic}
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4 4 4 1 1 1
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