GENERAL INFO

Title: /opt/intermediates/Co/CH3F hcp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26957
Program: vasp 5.4.4
Author: Pablo-García, Sergio
Formula: CH3Co36F
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 338.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.502783
b = 7.502782163629769
c = 21.021739
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.00
C 4.00
H 1.00
F 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.502783
b = 7.502782163629769
c = 21.021739
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.00
C 4.00
H 1.00
F 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -269.84089576 eV
E0: -269.84798506 eV
dE: 0.0001637503 eV
E-fermi: 1.3656 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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