GENERAL INFO

Title: /Pd_Pt_test oh_pd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1495
Program: vasp 5.3.3
Author: Li, Qiang
Formula: HOPd64
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: 647.0000
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)
Pd 5.510 1.690
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.140140144
b = 11.140140143633815
c = 26.872186192
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.140140144
b = 11.140140143633815
c = 26.872186192
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -339.14303626 eV
E0: -339.11180946 eV
dE: 0.00001061254 eV
E-fermi: -0.1985 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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