Title: NEB_of_H2_on_PtNP-HHDMA-w
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2000
Program: vasp 5.3.3
Author: Almora, Neyvis
Formula: C160H516N32O161P32Pt178
Calculation type: Nudged Elastic Band
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 2
LDIPOL: F
IDIPOL: 3
NELECT: 4222.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 5.367 1.387
P 7.840 1.705
O 0.700 1.342
H 0.140 1.001
C 1.750 1.452
N 1.230 1.397
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 40.0
b = 30.0
c = 40.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
40.000000000 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000
0.000000000 0.000000000 40.000000000
Nuclei charge


Images :
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Energies


# Image E0 (eV) ΔE
00 -5773.04879662 0
01 -5773.9466161 -0.89781948

Structure

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