GENERAL INFO

Title: /M_S_SACs/M_tr_C4S1/Ir_tr_C4S1 rel_331
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64254
Program: vasp 5.4.4
Author: Minotaki, Maria
Formula: C68IrS
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 287.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
S 6.000
Ir 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
S 6.000
Ir 9.000
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: -632.98678974 eV
E0: -632.98240555 eV
dE: 9.869617E-7 eV
E-fermi: -2.8724 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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