GENERAL INFO

Title: CP-1Pd-i22
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20199
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: CH4In79O120Pd
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1765.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 30.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.00
Pd 10.00
In 13.00
O 6.00
C 4.00
O 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 = 14.5582
b = 14.558199971096736
c = 30.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.00
Pd 10.00
In 13.00
O 6.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1119.15251740 eV
E0: -1119.14235845 eV
dE: 0.003197123 eV
E-fermi: 1.005 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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