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