GENERAL INFO

Title: /Geometries_and_energies/HAP/0001/2H2O CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53908
Program: vasp 6.1.0
Author: Nikačević, Pavle
Formula: CH14Ca20O58P12
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 626.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.371299744
b = 9.371299744188269
c = 28.259300232
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ca 10.000
P 5.000
H 1.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 9.371299744
b = 9.371299744188269
c = 28.259300232
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ca 10.000
P 5.000
H 1.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.371299744
b = 9.371299744188269
c = 28.259300232
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ca 10.000
P 5.000
H 1.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -705.92715772 eV
E0: -705.92715772 eV
dE: 0.000002815548 eV
E-fermi: -1.1654 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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