Title: PHI_s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8707
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C144H36N204Pd
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: 1648.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 22.334315827917642
b = 22.338323410277617
c = 25.0
α = 90.0
β = 90.0
γ = 119.96
Lattice vectors
22.334314785 0.006825372 0.000000000
-11.161524131 19.349963097 0.000000000
0.000000000 0.000000000 25.000000000
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: -3140.93375852 eV
E0: -3140.92615911 eV
dE: 0.0003359585 eV
E-fermi: -1.4788 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License