GENERAL INFO

Title: Pristine-001-surface_PBEsol_optimisation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20802
Program: QuantumEspresso 6.2
Author: Hegner, Franziska Simone
Formula: Bi24O96V24
Calculation type: Geometry optimization
Method: DFT
Functional: PBESOL

SETTINGS

Parameter Value Units
bravais-lattice index 0
lattice parameter (alat) 10.235029134 Å
unit-cell volume 11719.36262942 ų
number of atoms/cell 144
number of atomic types 3
number of electrons 1248.00
number of Kohn-Sham states 749
kinetic-energy cutoff 1088.45584528 eV
charge density cutoff 4353.82338112 eV
convergence threshold 5.2918E-8 Å
mixing beta 0.4000
number of iterations used 8 local-TF mixing
Exchange-correlation PBESOL ( 1 4 10 8 0 0)
nstep 200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.235029
b = 10.236431
c = 31.323488
α = 90.0
β = 90.0
γ = 90.01
Lattice vectors
10.235029 0.000000 0.000000
-0.001535 10.236431 0.000000
0.000000 0.000000 31.323488

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 - automatic
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 0.2222222
0.0000000 0.0027425 0.0000000 0.4444444
0.0027429 0.0000004 0.0000000 0.4444444
0.0027429 0.0027429 0.0000000 0.4444444
0.0027429 -0.0027421 0.0000000 0.4444444
Crystal coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 0.2222222
0.0000000 0.3333333 0.0000000 0.4444444
0.3333333 0.0000000 0.0000000 0.4444444
0.3333333 0.3333333 0.0000000 0.4444444
0.3333333 -0.3333333 0.0000000 0.4444444

JOB PWSCF |

Forces

Total force 0.138865 eV/Å
Total SCF correction 0.002905 eV/Å


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