GENERAL INFO

Title: L-Cysteine_crystal
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19246
Program: vasp 5.3.5
Author: Morales-Vidal, Jordi
Formula: C12H28N4O8S4
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: 168.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.434868190507131
b = 8.074027168362496
c = 11.99888171239791
α = 90.1
β = 90.03
γ = 90.11
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 = 5.434868190507131
b = 8.074027168362496
c = 11.99888171239791
α = 90.1
β = 90.03
γ = 90.11
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: -322.72283292 eV
E0: -322.72283292 eV
dE: 0.0001140615 eV
E-fermi: -0.0094 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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