GENERAL INFO

Title: /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95688
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH144Ag108CsO74
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: 1789.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 1.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.174589
b = 15.174589125865516
c = 30.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
O 6.00
H 1.00
Cs 9.00
C 4.00
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

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Molecular dynamics



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