GENERAL INFO

Title: /Pd_Pt_test bri_pt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1504
Program: vasp 5.3.3
Author: Li, Qiang
Formula: HPt64
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 641.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 7.000 1.750
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.223310433
b = 11.223310432285007
c = 26.970610014
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.223310433
b = 11.223310432285007
c = 26.970610014
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -387.36178230 eV
E0: -387.34051322 eV
E-fermi: 0.0157 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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