GENERAL INFO

Title: COOHCH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/373679
Program: vasp 5.4.4
Author: Cai, Wenwei
Formula: C2H63Ni64O32
Calculation type: Ab-Initio Molecular Dynamics
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 300.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 903.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: 0.1E-02
POTIM: 1.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.829199791
b = 9.829199791355054
c = 30.714799881
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
O 6.00
H 1.00
C 4.00
H 1.00
C 4.00
O 6.00
O 6.00
H
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies

Step Free ΔE Max. force No entropy e0 Fermi

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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Molecular dynamics



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