GENERAL INFO

Title: hyd_mono_ts4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18096
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C101H10N128OPd
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 1076.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 21.940958
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 16.000
H 1.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -1994.23351433 eV
E0: -1994.23347527 eV
E-fermi: 0.5465 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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