GENERAL INFO

Title: /Ag/111/K_3_H2O/GC_DFT/3_35/COOH opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95736
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH7Ag72KO5
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 842.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 32.183814659
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.000
K 9.000
O 6.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 32.183814659
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.000
K 9.000
O 6.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -262.41190865 eV
E0: -262.40075212 eV
dE: -0.000003420737 eV
E-fermi: -3.3519 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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