GENERAL INFO

Title: /Ag/MD/N_CH3_4_72_H2O_CO2 run
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95677
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C9H164Ag108N2O72
Calculation type: Ab-Initio Molecular Dynamics
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 300.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1830.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 1.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.174588957
b = 15.174588956101513
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
O 6.00
H 1.00
C 4.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Energies

Step Free ΔE Max. force No entropy e0 Fermi

Eigenvalues

Spin alpha

Kpoint

Structure

{ }

Molecular dynamics



Report data Creative Commons License
This HTML file Creative Commons License