Title: /FASnX3/FASnBr3/Cubic PBEsol-SOC-HSE06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66895
Program: vasp 6.3.0
Author: Echeverria, Carlos
Formula: CH5Br3N2Sn
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: 54.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.9516237086299695
b = 5.713240521568621
c = 5.843870497
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Sn 14.000
Br 7.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -70.03418746 eV
E0: -70.03418746 eV
E-fermi: 2.2988 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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