GENERAL INFO

Title: /Bulk+Functionals/PBE-soc PBE-soc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/98929
Program: vasp 6.3.0
Author: Benzidi, Hind
Formula: C32H44F4I8N4Sn2
Calculation type: Single point
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 304.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 16.124493095
b = 8.319663952
c = 8.458122263055829
α = 90.0
β = 100.47
γ = 90.0
Nuclei charge
Sn 14.000
I 7.000
N 5.000
C 4.000
F 7.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - explicit

Reciprocal coordinates

JOB |

Gibbs energy: -536.91225084 eV
E0: -536.91225084 eV
E-fermi: 2.553 eV

Eigenvalues

Spin alpha

Kpoint

DOS

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

Magnetization

Images :

Structure

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