GENERAL INFO

Title: /TS/GenGeoms AlRot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21167
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH3Pd36
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: 367.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.330794
b = 8.330793794150111
c = 21.802065
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.330794
b = 8.330793794150111
c = 21.802065
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -183.67573350 eV
E0: -183.65573730 eV
dE: 0.02385589 eV
E-fermi: 1.1068 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License