GENERAL INFO

Title: H2CO_(vacuum)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/4055
Program: vasp 5.3.2
Author: Garcia-Ratés, Miquel
Formula: CH2O
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: 12.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -22.14151727 eV
E0: -22.14151727 eV
dE: 0.00002680973 eV
E-fermi: -6.3901 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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