GENERAL INFO

Title: CO2CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/373678
Program: vasp 5.4.4
Author: Cai, Wenwei
Formula: C2H62Ni64O35
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: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 920.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 1.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.8292
b = 9.829200087574218
c = 33.012802
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
O 6.00
H 1.00
C 4.00
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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