mirror of https://gitlab.com/QEF/q-e.git
22 lines
376 B
Plaintext
22 lines
376 B
Plaintext
&CONTROL
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 12.0
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nat = 1,
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ntyp = 1,
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ecutwfc = 30.D0,
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ecutrho = 120.D0,
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nspin = 2, tot_magnetization = 3.0,
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assume_isolated = 'martyna-tuckerman'
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/
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&ELECTRONS
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conv_thr = 1.D-7,
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mixing_beta = 0.7D0,
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/
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ATOMIC_SPECIES
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N 1.00 N.pbe-kjpaw.UPF
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ATOMIC_POSITIONS {bohr}
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N 0.000 0.0 0.0 0 0 0
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K_POINTS Gamma
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