GENERAL INFO

Title: Cys
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200045
Program: vasp 5.4.4
Author: Mates Torres, Eric
Formula: C3H7NO2S
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 42.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 21.536
b = 18.772
c = 19.792
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
O 6.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 21.536
b = 18.772
c = 19.792
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
O 6.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -83.01843082 eV
E0: -83.01843082 eV
dE: 0.00001013611 eV
E-fermi: -5.0814 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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