GENERAL INFO

Title: bulk_p
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100089
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: P84
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: F
IDIPOL: 0
NELECT: 420.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.240907393
b = 9.20884424
c = 23.53130581797377
α = 90.0
β = 104.9
γ = 90.0
Nuclei charge
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.269917660266723
b = 9.265505445
c = 24.382291114905286
α = 90.0
β = 103.97
γ = 90.0
Nuclei charge
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -453.99221257 eV
E0: -453.99221257 eV
dE: 0.0005705716 eV
E-fermi: 3.2222 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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