GENERAL INFO

Title: /Gas_phase HCOOH(g)-CO-stretching-10
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1671
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: CH2O2
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: 18.0000
ENCUT: 430.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-04
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.111846924
b = 19.111846924
c = 18.118469238
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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

Final geometry

Cell parameters:
a = 17.111846924
b = 19.111846924
c = 18.118469238
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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

JOB |

Gibbs energy: -29.50276971 eV
E0: -29.50276971 eV
E-fermi: -7.0568 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License