Title: CO_adsorbate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217073
Program: QuantumEspresso 6.3
Author: Shin, Seung-Jae
Formula: CCu54O
Calculation type: Single point
Method: DFT
Functional: SLA PW PBX PBC

SETTINGS

Parameter Value Units
bravais-lattice index 0
lattice parameter (alat) 10.901531343999999
unit-cell volume 21219.861823961997 ų
number of atoms/cell 56
number of atomic types 3
number of electrons 605.33
number of Kohn-Sham states 363
kinetic-energy cutoff 680.2849033 eV
charge density cutoff 6802.849033 eV
convergence threshold 5.291799999999999E-7
mixing beta 0.7000
number of iterations used 8 local-TF mixing
Exchange-correlation SLA PW PBX PBC ( 1 4 3 4 0 0)

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.901531
b = 10.901531
c = 50.000146
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.901531 -0.000000 -0.000000
0.000000 10.901531 -0.000000
0.000000 0.000000 50.000146

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

3 3 1
0 0 0
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 0.2222222
0.0000000 0.0025752 0.0000000 0.4444444
0.0025752 0.0000000 0.0000000 0.4444444
0.0025752 0.0025752 0.0000000 0.4444444
0.0025752 -0.0025752 0.0000000 0.4444444

JOB PWSCF |

Forces

Total force 1.77923 eV/Å
Total SCF correction 0.04394 eV/Å

Energies

Fermi energy -1.9809 eV
Total energy -157368.994219 eV
Harris-Foulkes estimate -157368.989112 eV
Estimated scf accuracy 0.000010 eV


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