GENERAL INFO

Title: /Transition_states/Ru/0001 1212-1101+0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/70750
Program: vasp 5.3.3
Author: Morandi, Santiago
Formula: CH2ORu36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 300.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 22.585422219
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 22.585422219
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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