- 追加された行はこの色です。
- 削除された行はこの色です。
#author("2023-08-06T09:41:33+09:00","default:StatE","StatE")
* Oxygen molecule [#k112b541]
In this tutorial, how to perform calculation(s) of a molecule with the spin degree of freedom (or spin unrestricted calculation of a molecule) is discussed by taking an oxygen (O2) molecule as an example.
** Preliminary [#bc970db3]
In this tutorial, the O2 molecule is placed in a cubic box with the cell edges of 10 Angstroms.
The GBRV ultrasoft pseudopotential, kinetic energy cutoffs of 40 Ry and 320 Ry for the wave functions and augmentation charge, respectively, and the Gamma-point are used.
** SCF calculation [#b9138eba]
We start with an SCF calculation using the following input file
-o2_scf.in
O2
O2 molecule in a box
&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'o2'
pseudo_dir = '/home/ikutaro/QE/pseudo'
outdir = './tmp/'
verbosity = 'high'
/
&system
ibrav = 1
A = 10.d0
nat = 2
ntyp = 1
nbnd = 12
nosym = .true.
nspin = 2
tot_magnetization = 2.0
starting_magnetization(1) = 0.5d0
ecutwfc = 40.0
ecutrho = 320.0
/
&electrons
mixing_beta = 0.5
conv_thr = 1.0d-10
/
&ions
/
ATOMIC_SPECIES
O 15.9994 o_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (angstrom)
O 0.000000000000 0.000000000000 0.000000000000
O 0.000000000000 0.000000000000 1.200000000000
K_POINTS (gamma)