GENERAL INFO

Title: /M_P_SACs/M_sq_C5P2_s2/Ag_sq_C5P2_s2 rel_111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/62983
Program: vasp 5.4.4
Author: Minotaki, Maria
Formula: C68AgP2
Calculation type: Geometry optimization
Functional: PBE
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: 293.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
P 5.000
Ag 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
P 5.000
Ag 11.000
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: -634.17465949 eV
E0: -634.16001942 eV
dE: 0.0000225807 eV
E-fermi: -2.3737 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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