GENERAL INFO

Title: Pd-CS-H3CO-mono_(vacuum)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/3985
Program: vasp 5.3.3
Author: Garcia-Ratés, Miquel
Formula: CH3OPd48
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: 493.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.510 1.690
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.647644366
b = 9.647644366317126
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
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 = 9.647644366
b = 9.647644366317126
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
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: -267.57724705 eV
E0: -267.52340643 eV
dE: 0.00002032388 eV
E-fermi: 1.4537 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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