GENERAL INFO

Title: Corner-Pt364_HCl119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51592
Program: vasp 5.3.5
Author: Almora, Neyvis
Formula: H119Cl119Pt364
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 2
LDIPOL: F
IDIPOL: 3
NELECT: 4592.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: 0.5E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 29.0
b = 29.0
c = 29.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
Cl 7.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 29.0
b = 29.0
c = 29.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
Cl 7.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - G-P

1 1 1
0 0 0

JOB |

Gibbs energy: -2682.34929146 eV
E0: -2682.35092078 eV
dE: 0.00006590506 eV
E-fermi: -1.2795 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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