GENERAL INFO

Title: L-cysteiene_gas_phase
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19244
Program: vasp 5.3.5
Author: Morales-Vidal, Jordi
Formula: C3H7NO2S
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: 42.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
S 6.000
H 1.000
C 4.000
O 6.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
S 6.000
H 1.000
C 4.000
O 6.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -79.07512475 eV
E0: -79.07512475 eV
dE: 0.0000583256 eV
E-fermi: -5.839 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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