GENERAL INFO

Title: /FASnI3/orthorhombic-3/PBE Optimization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68363
Program: vasp 5.4.4
Author: Echeverria, Carlos
Formula: C4H20I12N8Sn4
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.04
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 216.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.839891214722416
b = 12.530369003151693
c = 8.842255096443877
α = 89.97
β = 89.99
γ = 89.99
Nuclei charge
Sn 14.000
I 7.000
C 4.000
H 1.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.839891214722416
b = 12.530369003151693
c = 8.842255096443877
α = 89.97
β = 89.99
γ = 89.99
Nuclei charge
Sn 14.000
I 7.000
C 4.000
H 1.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -226.89886041 eV
E0: -226.89886041 eV
E-fermi: 2.8043 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

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

Structure

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