Title: L1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8783
Program: vasp 5.3.3
Author: Ortuño, Manuel
Formula: C12H8N2
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: F
IDIPOL: 0
NELECT: 66.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
N 1.230 1.397
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
20.000000000 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge

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

JOB |

Gibbs energy: -154.03181633 eV
E0: -154.03181633 eV
dE: 0.00005967908 eV
E-fermi: -5.2272 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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