GENERAL INFO

Title: H2-Pd3S(202)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7808
Program: vasp 5.3.3
Author: Shahrokhi, Masoud
Formula: H2Pd36S14
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 446.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.024 1.374
S 5.570 1.683
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.931099892
b = 5.431200028
c = 28.769300461
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.00
S 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.931099892
b = 5.431200028
c = 28.769300461
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.00
S 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -246.87089321 eV
E0: -246.87329105 eV
dE: -0.0009203872 eV
E-fermi: 1.722 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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