Title: ads_din3-clean-ac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20894
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C214H2N3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 873.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
7.400965934 12.818849059 0.000000000
-7.400965934 12.818849059 0.000000000
0.000000000 0.000000000 19.000000000
Nuclei charge

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -2013.93106525 eV
E0: -2013.92104328 eV
dE: 0.00001193716 eV
E-fermi: 0.3299 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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