GENERAL INFO

Title: AA_Pt4_COH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254800
Program: vasp 5.4.4
Author: Garcia, Ricardo
Formula: CHAl32O49Pt4
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 3
NELECT: 435.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.355910301
b = 10.355910300902607
c = 32.710182099
α = 90.0
β = 90.0
γ = 55.29
Nuclei charge
Al 3.00
C 4.00
H 1.00
O 6.00
Pt 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.355910301
b = 10.355910300902607
c = 32.710182099
α = 90.0
β = 90.0
γ = 55.29
Nuclei charge
Al 3.00
C 4.00
H 1.00
O 6.00
Pt 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -630.38808917 eV
E0: -630.38806979 eV
E-fermi: -0.9331 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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