mirror of https://gitlab.com/QEF/q-e.git
24 lines
401 B
Plaintext
Executable File
24 lines
401 B
Plaintext
Executable File
&control
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calculation='md'
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dt=20,
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nstep=50
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/
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&system
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ibrav= 2, celldm(1)=10.18, nat= 2, ntyp= 1,
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ecutwfc = 8.0, nosym=.true.
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/
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&electrons
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conv_thr = 1.0e-8
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mixing_beta = 0.7
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/
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&ions
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wfc_extrapolation='second_order'
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS
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Si -0.123 -0.123 -0.123
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Si 0.123 0.123 0.123
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K_POINTS {automatic}
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1 1 1 0 0 0
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