Title: /reaction_intermediates/hexdt/f/cooh cooh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215665
Program: vasp 5.4.4
Author: Ciotti, Anna: Sahm, Constantin: Badiani, Vivek: Sokołowski, Kamil: Neri, Gaia: Cowan, Alexander: Reisner, Erwin
Formula: C18H41N4NiO5PSe48S2Zn48
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1054.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 17.238
b = 16.2522
c = 21.0946
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
17.238000000 0.000000000 0.000000000
0.000000000 16.252200000 0.000000000
0.000000000 0.000000000 21.094600000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -704.08123225 eV
E0: -704.07699332 eV
dE: 0.00004526061 eV
E-fermi: -0.716 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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