GENERAL INFO

Title: /ads_sn2_Co_Cu2 bh3nh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12741
Program: vasp 5.4.4
Author: Li, Qiang
Formula: H22BCo16Cu50NO32
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 916.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500
LDAUL: 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
LDAUU: 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
LDAUJ: 1.00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.884071500520442
b = 12.884071500394077
c = 21.06638826277335
α = 90.6
β = 89.4
γ = 120.93
Nuclei charge
Co 9.00
O 6.00
H 1.00
Cu 11.00
B 3.00
N 5.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.884071500520442
b = 12.884071500394077
c = 21.06638826277335
α = 90.6
β = 89.4
γ = 120.93
Nuclei charge
Co 9.00
O 6.00
H 1.00
Cu 11.00
B 3.00
N 5.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -568.68288288 eV