GENERAL INFO

Title: shell
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319441
Program: vasp 5.4.4
Author: Zhang, Zhiming
Formula: C2H128Cu64Na2O68
Calculation type: Frequencies
Functional: rPBE
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: 1250.0000
ENCUT: 400.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.85424
b = 10.224
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
O 6.000
H 1.000
C 4.000
O 6.000
Na 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1227.70443635 eV
E0: -1227.68266573 eV
dE: -0.0007146166 eV
E-fermi: 0.7846 eV

Eigenvalues

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Kpoint

Spin beta

Kpoint

Magnetization

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Vibrational frequencies


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Structure

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