GENERAL INFO

Title: Pt211_1HCl6Ptsurf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51601
Program: vasp 5.3.3
Author: Almora, Neyvis
Formula: HClPt36
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: 368.0000
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 = 5.549232597
b = 6.796394164
c = 24.881151158
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 = 5.549232597
b = 6.796394164
c = 24.881151158
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

7 5 1
0 0 0

JOB |

Gibbs energy: -230.67865848 eV
E0: -230.67053965 eV
dE: -0.00004763801 eV
E-fermi: 4.2048 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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