GENERAL INFO

Title: ts2_scan_240
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1327
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: C3H8Pt45
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 2
LDIPOL: F
IDIPOL: 0
NELECT: 470.0000
ENCUT: 400.00
EDIFF: 0.1E-06
EDIFFG: -.3E-01
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.44295
b = 8.44293458328945
c = 22.1673
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.44295
b = 8.44293458328945
c = 22.1673
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
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: -309.83481814 eV
E0: -309.80786623 eV
dE: 0.0003146368 eV
E-fermi: 1.495 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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