mirror of https://gitlab.com/QEF/q-e.git
37 lines
743 B
Plaintext
Executable File
37 lines
743 B
Plaintext
Executable File
cat > si-smc-${prefix} << EOF
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&CONTROL
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calculation = 'md',
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nstep=10,
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dt=1
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/
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&SYSTEM
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ibrav=8,
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celldm(1)=6
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celldm(2)=1
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celldm(3)=1.5
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nat=2
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ntyp=1,
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nbnd=20,
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ecutwfc=25.0,
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ecutrho=200.0,
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nosym=.true.
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/
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&ELECTRONS
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electron_maxstep = 50,
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mixing_mode = 'plain',
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mixing_beta = 0.3,
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conv_thr = 1.0d-8,
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/
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&IONS
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ion_dynamics='bfgs',
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upscale=100,
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ion_dynamics='langevin-smc'
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tempw=300.D0
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/
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ATOMIC_SPECIES
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H 1.001 H.pbe-rrkjus.UPF
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.898689449 0 0 1
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H 1.500000000 1.500000000 2.101310551 0 0 1
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K_POINTS (gamma)
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