GENERAL INFO

Title: Pt511_1HCl6Ptsurf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51595
Program: vasp 5.3.3
Author: Almora, Neyvis
Formula: HClPt28
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: 288.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
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 = 7.42140007
b = 5.610000133194051
c = 21.924378443
α = 90.0
β = 90.0
γ = 100.89
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 = 7.42140007
b = 5.610000133194051
c = 21.924378443
α = 90.0
β = 90.0
γ = 100.89
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 7 1
0 0 0

JOB |

Gibbs energy: -178.06121331 eV
E0: -178.05661606 eV
dE: 0.00003489514 eV
E-fermi: 2.4937 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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