mirror of https://gitlab.com/QEF/q-e.git
29 lines
616 B
Plaintext
29 lines
616 B
Plaintext
&control
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calculation = 'relax'
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/
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&system
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ibrav= 2, celldm(1) =25.0,
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nat= 3, ntyp= 2,
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ecutwfc=25
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occupations = 'smearing'
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smearing='gauss'
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degauss = 0.005
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starting_magnetization(1) = +0.1
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starting_magnetization(2) = -0.1
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nspin = 2
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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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ATOMIC_SPECIES
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O 16.00 O.pbe-paw_kj.UPF
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H 1.00 H.pbe-paw_kj.UPF
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ATOMIC_POSITIONS {bohr}
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H 1.116339788 -1.457719099 0.000000000
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H 1.116339788 1.457719099 0.000000000
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O -0.012679577 0.000000000 0.000000000
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K_POINTS {gamma}
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