GENERAL INFO

Title: /CsSnBr3/orthorhombic/PBEsol Optimization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68312
Program: vasp 5.4.4
Author: Echeverria, Carlos
Formula: Br12Cs4Sn4
Calculation type: Geometry optimization
Functional: PBEsol
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: 176.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.071242344205482
b = 11.440257027369258
c = 8.08458523332433
α = 89.95
β = 89.97
γ = 90.0
Nuclei charge
Cs 9.000
Sn 14.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.071242344205482
b = 11.440257027369258
c = 8.08458523332433
α = 89.95
β = 89.97
γ = 90.0
Nuclei charge
Cs 9.000
Sn 14.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -71.34940927 eV
E0: -71.34933296 eV
E-fermi: 2.9632 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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