GENERAL INFO

Title: ts-H-CO2S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17729
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: CHCu36O2S
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: 419.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.0110

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.707869219
b = 7.707869219507971
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
S 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 = 7.707869219
b = 7.707869219507971
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
S 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

JOB |

Gibbs energy: -157.43382175 eV
E0: -157.42819379 eV
E-fermi: -1.2101 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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