GENERAL INFO

Title: /Ag/111/no_cation/COOH opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68536
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CHAg36O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 413.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.795399666
b = 8.795399665832713
c = 19.181400299
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.7953996658
b = 8.795399665955918
c = 19.1814002991
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.00
H 1.00
C 4.00
O 6.00
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

JOB |

Gibbs energy: -119.82793342 eV
E0: -119.82594252 eV
dE: 0.0001125452 eV
E-fermi: 1.8809 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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