Title: /FASnI3/tetragonal-1/PBEsol SOC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68383
Program: vasp 5.4.4
Author: Echeverria, Carlos
Formula: C2H10I6N4Sn2
Calculation type: Single point
Functional: PBEsol
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.04
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 108.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.600936325914496
b = 8.623980155800078
c = 6.115830967946849
α = 89.71
β = 90.15
γ = 90.21
Nuclei charge
Sn 14.000
I 7.000
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -117.41935799 eV
E0: -117.41917293 eV
E-fermi: 3.5118 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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