GENERAL INFO

Title: /FASnX3/FASnI3/Orthorhombic_Pnma PBEsol-SOC-HSE06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66883
Program: vasp 6.3.0
Author: Echeverria, Carlos
Formula: C4H20I12N8Sn4
Calculation type: Single point
Functional: HSE06 AEXX=25%
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 216.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.644995064603311
b = 12.290653434946002
c = 8.66410639052753
α = 90.0
β = 90.0
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: -274.58985541 eV
E0: -274.58985541 eV
E-fermi: 3.2196 eV

Eigenvalues

Spin alpha

Kpoint

DOS

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

Structure

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