GENERAL INFO

Title: Pt111_1HCl9Ptsurf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51585
Program: vasp 5.3.3
Author: Almora, Neyvis
Formula: HClPt45
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 458.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.2E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 5.367 1.387
Cl 5.070 1.639
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.41508687
b = 8.415086512788012
c = 21.161186094
α = 90.0
β = 90.0
γ = 120.0
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 = 8.41508687
b = 8.415086512788012
c = 21.161186094
α = 90.0
β = 90.0
γ = 120.0
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

5 5 1
0 0 0

JOB |

Gibbs energy: -285.01465275 eV
E0: -284.98616981 eV
dE: 9.168343E-8 eV
E-fermi: 3.3155 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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