Title: /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_5_6_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12843
Program: vasp 5.4.4
Author: Li, Qiang
Formula: C5H12Ni80OP64
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1158.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.597999573
b = 13.597999572451807
c = 25.46049881
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
13.597999573 0.000000000 0.000000000
-6.798959016 11.776236609 0.000000000
0.000000000 0.000000000 25.460498810
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -938.53575737 eV
E0: -938.53062872 eV
dE: 0.0006101488 eV
E-fermi: 1.8207 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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