Title: Pd-CS-bare_(vacuum)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/4012
Program: vasp 5.3.3
Author: Garcia-Ratés, Miquel
Formula: Pd48
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: 480.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.510 1.690

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.647644366
b = 9.647644366317126
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
9.647644366 0.000000000 0.000000000
4.823822183 8.355105108 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -241.29243919 eV
E0: -241.23042085 eV
E-fermi: 1.2676 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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