GENERAL INFO

Title: /Ag/111/no_cation/GC_DFT/3_1/COOH atop
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96957
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: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 413.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.795399666
b = 8.795399665832713
c = 31.022318166
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
H 1.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.795399666
b = 8.795399665832713
c = 31.022318166
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
H 1.000
C 4.000
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

JOB |

Gibbs energy: -120.68760696 eV
E0: -120.71221375 eV
dE: 0.0001081665 eV
E-fermi: -3.1 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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