Title: Pd-9-12
Browse item: https://www.iochem-bd.org:443/handle/10/5738
Program: vasp 5.3.3
Author: García Muelas, Rodrigo: Institute of Chemical Research of Catalonia
Formula: CH3Pd48
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: 487.0000
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

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 u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -260.80047962 eV
E0: -260.75724643 eV
dE: 0.0001755572 eV
E-fermi: 1.4642 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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