GENERAL INFO

Title: /ini_data_source/Cu2O/surfMD 111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/282230
Program: vasp 5.4.4
Author: Lian, Zan
Formula: Cu20O10
Calculation type: Ab-Initio Molecular Dynamics
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 1550.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 280.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 3.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 6.074153507
b = 6.074153507141149
c = 23.158932534
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 4 1
0.0 0.0 0.0

JOB |

Energies

Step Free ΔE Max. force No entropy e0 Fermi

Eigenvalues

Spin alpha

Kpoint

Structure

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Molecular dynamics



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