GENERAL INFO

Title: COOH_on_Pb111-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22979
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: CHO3Pb36
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: 527.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.7139
b = 10.713899999475105
c = 23.7478
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pb 14.00
O 6.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.7139
b = 10.713899999475105
c = 23.7478
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pb 14.00
O 6.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst

3 3 1

JOB |

Gibbs energy: -164.95668946 eV
E0: -164.95330119 eV
dE: 0.0001589446 eV
E-fermi: 1.3519 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

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