How can I do single atom calculation for a metal atom in quantum espresso?
Hello Gangotri,
try the following input. You need to specify certain values according to whatever atom you have. Consult the QE PW Input data description (http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6111552) for further information (e.g. nspin and starting_magnetization are only needed, if your atom is spin-polarized).
Best, Kai
&control
calculation ='scf',
restart_mode='from_scratch',
prefix='single_atom_calculation',
pseudo_dir='[path to your pseudopotential folder]',
outdir='./'
/
&system
nat = 1
ntyp = 1,
ecutwfc = 100,
nspin = 2,
starting_magnetization(1) = 1,
/
&electrons
mixing_beta = 0.1,
conv_thr = 1.0d-8
/
CELL_PARAMETERS angstrom
10.0 0 0
0 10.0 0
0 0 10.0
ATOMIC_SPECIES
[SPECIES] [MASS OF SPECIES] [.UPF FILE OF THE SPECIES]
ATOMIC_POSITIONS angstrom
[SPECIES] 5.0 5.0 5.0
K_POINTS gamma
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms