GENERAL INFO

Title: /VS_negative SC_6x6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319162
Program: QuantumEspresso 6.8
Author: Bianchi, Michele Giovanni
Formula: S71W36
Calculation type: Geometry optimization
Method: DFT
Functional: VDW-DF2-B86R

SETTINGS

Parameter Value Units
bravais-lattice index 4
lattice parameter (alat) 19.022486378 Å
unit-cell volume 21287.618719096 ų
number of atoms/cell 107
number of atomic types 2
number of electrons 931.00
number of Kohn-Sham states 559
kinetic-energy cutoff 1020.42735495 eV
charge density cutoff 4081.7094198 eV
scf convergence threshold 1.0E-08
mixing beta 0.7000
number of iterations used 8 plain mixing
energy convergence thresh. 1.0E-05
force convergence thresh. 1.0E-04
Exchange-correlation VDW-DF2-B86R

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 19.022486
b = 19.02248
c = 19.022486
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
19.022486 0.000000 0.000000
-9.511243 16.473949 0.000000
0.000000 0.000000 19.022486

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - {
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 1.0000000

JOB PWSCF |

Forces

Total force 0.009924 eV/Å
Total SCF correction 0.001054 eV/Å

Energies

Fermi energy 1.3251 eV
Total energy -95879.577008 eV
Estimated scf accuracy 0.000000 eV
Smearing contrib. (-TS) -0.000000 eV
One-electron contribution -502576.910139 eV
Hartree contribution 251248.368375 eV
XC contribution -22489.431993 eV
Ewald contribution 177938.396749 eV
Total magnetization 1.00
Absolute magnetization 1.24

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


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