Title: ss-ZnRu-1311
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18129
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: CH3ORu12Zn36
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: 541.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.2E-01
POTIM: 0.0170

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.405309165
b = 9.40530916445849
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
9.405309165 0.000000000 0.000000000
4.702654582 8.145236667 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: -174.35687157 eV
E0: -174.34479538 eV
dE: 0.00005887418 eV
E-fermi: 0.1104 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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