mirror of https://gitlab.com/QEF/q-e.git
41 lines
1.1 KiB
Plaintext
41 lines
1.1 KiB
Plaintext
&CONTROL
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calculation = 'relax'
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/
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&SYSTEM
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! ibrav: 0 = free lattice, 1 = PC, 2 = FCC, 3 = BCC,
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! 4 = hex or trigonal P,
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! 5 = trigonal R (axis c), -5 = trigonal R (axis <111>),
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! 6 = tetragonal P, 7 = tetragonal I,
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! 8 = orthorombic P, 9 = orthorombic base-C, -9 = as 9 (alter description),
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! 10 = orthorombic FC, 11 = orthorombic body-C,
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! 12 = monoclinic P (axis c), -12 = monoclinic P (axis b),
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! 13 = monoclinic base-C, 14 = triclinic
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ibrav = 0
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celldm(1) = 1.0
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nat = 1
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ntyp = 1
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ecutwfc = 30.0
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/
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&ELECTRONS
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conv_thr = 1d-7
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/
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&IONS
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/
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CELL_PARAMETERS { alat | bohr | angstrom }
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1.00 0.00 0.00
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0.00 1.00 0.00
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0.00 0.00 1.00
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ATOMIC_SPECIES
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atomLabel atomMass atomPseudoPotential
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ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
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atomLabel 0.00 0.00 0.00
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K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
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...insert-if-not-gamma...
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