GENERAL INFO

Title: ss-PdRe-0011
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6688
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: OPd36Re12
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: 450.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.510 1.690
Re 5.600 1.500
Pd 5.510 1.690
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
Re 7.00
Pd 10.00
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
Re 7.00
Pd 10.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -335.21930315 eV
E0: -335.20047830 eV
dE: 0.0004802042 eV
E-fermi: 1.4199 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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