One way to calculate the bulk modulus is using the Equation of State to calculate the equilibrium properties:
from ase.build import bulk
from atomistics.calculators.ase import evaluate_with_ase
from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
from gpaw import GPAW, PW
workflow = EnergyVolumeCurveWorkflow(
structure=bulk("Al", a=4.05, cubic=True),
num_points=11,
fit_type="polynomial",
fit_order=3,
vol_range=0.05,
axes=["x", "y", "z"],
strains=None,
)
task_dict = workflow.generate_structures()
task_dict
[jupyter-pyiron-2datomistics-2dco7ko9rv:00594] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
{'calc_energy': OrderedDict([(0.95,
Atoms(symbols='Al4', pbc=True, cell=[3.9813426685908118, 3.9813426685908118, 3.9813426685908118])),
(0.96,
Atoms(symbols='Al4', pbc=True, cell=[3.9952635604153612, 3.9952635604153612, 3.9952635604153612])),
(0.97,
Atoms(symbols='Al4', pbc=True, cell=[4.009088111958974, 4.009088111958974, 4.009088111958974])),
(0.98,
Atoms(symbols='Al4', pbc=True, cell=[4.022817972936038, 4.022817972936038, 4.022817972936038])),
(0.99,
Atoms(symbols='Al4', pbc=True, cell=[4.036454748321015, 4.036454748321015, 4.036454748321015])),
(1.0, Atoms(symbols='Al4', pbc=True, cell=[4.05, 4.05, 4.05])),
(1.01,
Atoms(symbols='Al4', pbc=True, cell=[4.063455248345461, 4.063455248345461, 4.063455248345461])),
(1.02,
Atoms(symbols='Al4', pbc=True, cell=[4.076821973718458, 4.076821973718458, 4.076821973718458])),
(1.03,
Atoms(symbols='Al4', pbc=True, cell=[4.0901016179023415, 4.0901016179023415, 4.0901016179023415])),
(1.04,
Atoms(symbols='Al4', pbc=True, cell=[4.1032955854717175, 4.1032955854717175, 4.1032955854717175])),
(1.05,
Atoms(symbols='Al4', pbc=True, cell=[4.1164052451001565, 4.1164052451001565, 4.1164052451001565]))])}
In the first step the EnergyVolumeCurveWorkflow object is initialized including all the parameters to generate
the strained structures and afterwards fit the resulting energy volume curve. This allows the user to see all relevant
parameters at one place. After the initialization the function generate_structures() is called without any
additional parameters. This function returns the task dictionary task_dict which includes the tasks which should
be executed by the calculator. In this case the task is to calculate the energy calc_energy of the eleven generated
structures. Each structure is labeled by the ratio of compression or elongation. In the second step the task_dict
is evaluated with the GPAW simulation code using the evaluate_with_ase() function:
result_dict = evaluate_with_ase(
task_dict=task_dict, ase_calculator=GPAW(xc="PBE", mode=PW(300), kpts=(3, 3, 3))
)
result_dict
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 24.1.0
|___|_|
User: jovyan@jupyter-pyiron-2datomistics-2dco7ko9rv
Date: Wed May 1 22:30:09 2024
Arch: x86_64
Pid: 594
CWD: /home/jovyan
Python: 3.10.12
gpaw: /srv/conda/envs/notebook/lib/python3.10/site-packages/gpaw
_gpaw: /srv/conda/envs/notebook/lib/python3.10/site-packages/
_gpaw.cpython-310-x86_64-linux-gnu.so
ase: /srv/conda/envs/notebook/lib/python3.10/site-packages/ase (version 3.22.1)
numpy: /srv/conda/envs/notebook/lib/python3.10/site-packages/numpy (version 1.26.4)
scipy: /srv/conda/envs/notebook/lib/python3.10/site-packages/scipy (version 1.13.0)
libxc: 6.2.2
units: Angstrom and eV
cores: 1
OpenMP: True
OMP_NUM_THREADS: 1
Input parameters:
kpts: [3 3 3]
mode: {ecut: 300.0,
name: pw}
xc: PBE
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 729, 748
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 16*16*16 grid
Fine grid: 32*32*32 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 32*32*32 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 159.93 MiB
Calculator: 3.78 MiB
Density: 1.91 MiB
Arrays: 0.81 MiB
Localized functions: 0.79 MiB
Mixer: 0.31 MiB
Hamiltonian: 0.55 MiB
Arrays: 0.53 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.32 MiB
Arrays psit_nG: 0.55 MiB
Eigensolver: 0.22 MiB
Projections: 0.04 MiB
Projectors: 0.32 MiB
PW-descriptor: 0.20 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | Al |
| .---------.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 1.990671 1.990671 ( 0.0000, 0.0000, 0.0000)
2 Al 1.990671 0.000000 1.990671 ( 0.0000, 0.0000, 0.0000)
3 Al 1.990671 1.990671 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 3.981343 0.000000 0.000000 16 0.2488
2. axis: yes 0.000000 3.981343 0.000000 16 0.2488
3. axis: yes 0.000000 0.000000 3.981343 16 0.2488
Lengths: 3.981343 3.981343 3.981343
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2488
iter time total log10-change:
energy eigst dens
iter: 1 22:30:13 -14.882425
iter: 2 22:30:15 -14.888515 -2.60 -0.94
iter: 3 22:30:18 -14.900036 -2.44 -0.96
iter: 4 22:30:21 -14.894259 -3.56 -1.21
iter: 5 22:30:24 -14.894996c -5.28 -2.02
iter: 6 22:30:27 -14.895377c -4.42 -2.09
iter: 7 22:30:30 -14.895377c -6.24 -3.62
iter: 8 22:30:32 -14.895377c -8.01c -3.81
iter: 9 22:30:34 -14.895378c -8.43c -3.83
iter: 10 22:30:37 -14.895378c -10.06c -4.52c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +21.064728
Potential: -11.809468
External: +0.000000
XC: -24.083645
Entropy (-ST): -0.066076
Local: -0.033954
SIC: +0.000000
--------------------------
Free energy: -14.928416
Extrapolated: -14.895378
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.98391 2.00000
0 5 5.98391 2.00000
0 6 5.98391 2.00000
0 7 13.41407 0.00000
1 4 6.93763 1.99987
1 5 6.93763 1.99987
1 6 8.35072 0.02220
1 7 8.35072 0.02220
Fermi level: 7.90175
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 739, 767
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 16*16*16 grid
Fine grid: 32*32*32 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 32*32*32 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 175.34 MiB
Calculator: 3.82 MiB
Density: 1.92 MiB
Arrays: 0.81 MiB
Localized functions: 0.80 MiB
Mixer: 0.31 MiB
Hamiltonian: 0.55 MiB
Arrays: 0.53 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.35 MiB
Arrays psit_nG: 0.56 MiB
Eigensolver: 0.22 MiB
Projections: 0.04 MiB
Projectors: 0.32 MiB
PW-descriptor: 0.20 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 1.997632 1.997632 ( 0.0000, 0.0000, 0.0000)
2 Al 1.997632 0.000000 1.997632 ( 0.0000, 0.0000, 0.0000)
3 Al 1.997632 1.997632 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 3.995264 0.000000 0.000000 16 0.2497
2. axis: yes 0.000000 3.995264 0.000000 16 0.2497
3. axis: yes 0.000000 0.000000 3.995264 16 0.2497
Lengths: 3.995264 3.995264 3.995264
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2497
iter time total log10-change:
energy eigst dens
iter: 1 22:30:41 -14.901011
iter: 2 22:30:44 -14.906870 -2.60 -0.94
iter: 3 22:30:47 -14.916095 -2.47 -0.96
iter: 4 22:30:50 -14.909770 -3.60 -1.22
iter: 5 22:30:54 -14.910476 -5.19 -2.03
iter: 6 22:30:58 -14.910818c -4.39 -2.08
iter: 7 22:31:02 -14.910819c -6.19 -3.56
iter: 8 22:31:06 -14.910819c -7.98c -3.81
iter: 9 22:31:10 -14.910820c -8.50c -3.83
iter: 10 22:31:14 -14.910820c -10.09c -4.48c
Converged after 10 iterations.
Dipole moment: (-0.000000, 0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +19.609492
Potential: -10.740904
External: +0.000000
XC: -23.714414
Entropy (-ST): -0.065421
Local: -0.032284
SIC: +0.000000
--------------------------
Free energy: -14.943530
Extrapolated: -14.910820
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.88373 2.00000
0 5 5.88373 2.00000
0 6 5.88373 2.00000
0 7 13.25946 0.00000
1 4 6.83715 1.99985
1 5 6.83715 1.99985
1 6 8.25115 0.01891
1 7 8.25115 0.01891
Fermi level: 7.78599
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 748, 767
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 176.70 MiB
Calculator: 4.59 MiB
Density: 2.40 MiB
Arrays: 1.16 MiB
Localized functions: 0.80 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.41 MiB
Arrays psit_nG: 0.56 MiB
Eigensolver: 0.22 MiB
Projections: 0.04 MiB
Projectors: 0.32 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | Al |
| .---------.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.004544 2.004544 ( 0.0000, 0.0000, 0.0000)
2 Al 2.004544 0.000000 2.004544 ( 0.0000, 0.0000, 0.0000)
3 Al 2.004544 2.004544 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.009088 0.000000 0.000000 18 0.2227
2. axis: yes 0.000000 4.009088 0.000000 18 0.2227
3. axis: yes 0.000000 0.000000 4.009088 18 0.2227
Lengths: 4.009088 4.009088 4.009088
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2227
iter time total log10-change:
energy eigst dens
iter: 1 22:31:21 -14.915469
iter: 2 22:31:25 -14.921113 -2.61 -0.94
iter: 3 22:31:29 -14.928129 -2.49 -0.95
iter: 4 22:31:34 -14.921329 -3.65 -1.23
iter: 5 22:31:38 -14.921925 -5.12 -2.04
iter: 6 22:31:42 -14.922306c -4.38 -2.09
iter: 7 22:31:46 -14.922307c -6.21 -3.62
iter: 8 22:31:50 -14.922306c -8.03c -3.81
iter: 9 22:31:54 -14.922307c -8.51c -3.81
iter: 10 22:31:58 -14.922307c -10.13c -4.49c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +18.208265
Potential: -9.713675
External: +0.000000
XC: -23.353256
Entropy (-ST): -0.064736
Local: -0.031272
SIC: +0.000000
--------------------------
Free energy: -14.954675
Extrapolated: -14.922307
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.78499 2.00000
0 5 5.78499 2.00000
0 6 5.78499 2.00000
0 7 13.10778 0.00000
1 4 6.73786 1.99982
1 5 6.73786 1.99982
1 6 8.15344 0.01607
1 7 8.15344 0.01607
Fermi level: 7.67184
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 751, 784
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 179.96 MiB
Calculator: 4.62 MiB
Density: 2.41 MiB
Arrays: 1.16 MiB
Localized functions: 0.81 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.44 MiB
Arrays psit_nG: 0.57 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.33 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.011409 2.011409 ( 0.0000, 0.0000, 0.0000)
2 Al 2.011409 0.000000 2.011409 ( 0.0000, 0.0000, 0.0000)
3 Al 2.011409 2.011409 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.022818 0.000000 0.000000 18 0.2235
2. axis: yes 0.000000 4.022818 0.000000 18 0.2235
3. axis: yes 0.000000 0.000000 4.022818 18 0.2235
Lengths: 4.022818 4.022818 4.022818
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2235
iter time total log10-change:
energy eigst dens
iter: 1 22:32:04 -14.926405
iter: 2 22:32:08 -14.931838 -2.61 -0.94
iter: 3 22:32:12 -14.936753 -2.52 -0.95
iter: 4 22:32:16 -14.929473 -3.69 -1.23
iter: 5 22:32:20 -14.930009 -5.05 -2.04
iter: 6 22:32:23 -14.930391c -4.35 -2.09
iter: 7 22:32:27 -14.930392c -6.26 -3.62
iter: 8 22:32:31 -14.930391c -8.07c -3.81
iter: 9 22:32:35 -14.930392c -8.53c -3.79
iter: 10 22:32:39 -14.930392c -10.13c -4.48c
Converged after 10 iterations.
Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +16.855968
Potential: -8.724549
External: +0.000000
XC: -22.999659
Entropy (-ST): -0.064031
Local: -0.030137
SIC: +0.000000
--------------------------
Free energy: -14.962408
Extrapolated: -14.930392
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.68763 2.00000
0 5 5.68763 2.00000
0 6 5.68763 2.00000
0 7 12.95893 0.00000
1 4 6.63963 1.99980
1 5 6.63963 1.99980
1 6 8.05750 0.01363
1 7 8.05750 0.01363
Fermi level: 7.55929
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 751, 792
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 180.56 MiB
Calculator: 4.64 MiB
Density: 2.42 MiB
Arrays: 1.16 MiB
Localized functions: 0.82 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.45 MiB
Arrays psit_nG: 0.58 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.33 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.018227 2.018227 ( 0.0000, 0.0000, 0.0000)
2 Al 2.018227 0.000000 2.018227 ( 0.0000, 0.0000, 0.0000)
3 Al 2.018227 2.018227 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.036455 0.000000 0.000000 18 0.2242
2. axis: yes 0.000000 4.036455 0.000000 18 0.2242
3. axis: yes 0.000000 0.000000 4.036455 18 0.2242
Lengths: 4.036455 4.036455 4.036455
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2242
iter time total log10-change:
energy eigst dens
iter: 1 22:32:46 -14.933780
iter: 2 22:32:50 -14.939007 -2.61 -0.94
iter: 3 22:32:54 -14.941916 -2.55 -0.95
iter: 4 22:32:59 -14.934186 -3.72 -1.23
iter: 5 22:33:03 -14.934636 -5.00 -2.05
iter: 6 22:33:07 -14.935049c -4.32 -2.10
iter: 7 22:33:11 -14.935048c -6.37 -3.46
iter: 8 22:33:15 -14.935048c -8.13c -3.80
iter: 9 22:33:19 -14.935049c -8.50c -3.76
iter: 10 22:33:23 -14.935049c -10.15c -4.48c
Converged after 10 iterations.
Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +15.551943
Potential: -7.772560
External: +0.000000
XC: -22.653530
Entropy (-ST): -0.063320
Local: -0.029241
SIC: +0.000000
--------------------------
Free energy: -14.966709
Extrapolated: -14.935049
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.59162 2.00000
0 5 5.59162 2.00000
0 6 5.59162 2.00000
0 7 12.81284 0.00000
1 4 6.54249 1.99977
1 5 6.54249 1.99977
1 6 7.96330 0.01153
1 7 7.96330 0.01153
Fermi level: 7.44830
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 751, 792
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 181.98 MiB
Calculator: 4.66 MiB
Density: 2.43 MiB
Arrays: 1.16 MiB
Localized functions: 0.83 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.45 MiB
Arrays psit_nG: 0.58 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.33 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.025000 2.025000 ( 0.0000, 0.0000, 0.0000)
2 Al 2.025000 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)
3 Al 2.025000 2.025000 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.050000 0.000000 0.000000 18 0.2250
2. axis: yes 0.000000 4.050000 0.000000 18 0.2250
3. axis: yes 0.000000 0.000000 4.050000 18 0.2250
Lengths: 4.050000 4.050000 4.050000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2250
iter time total log10-change:
energy eigst dens
iter: 1 22:33:29 -14.937999
iter: 2 22:33:33 -14.943025 -2.61 -0.94
iter: 3 22:33:37 -14.944013 -2.57 -0.95
iter: 4 22:33:42 -14.935856 -3.75 -1.24
iter: 5 22:33:46 -14.936188 -4.96 -2.05
iter: 6 22:33:49 -14.936670c -4.31 -2.12
iter: 7 22:33:53 -14.936666c -6.58 -3.23
iter: 8 22:33:57 -14.936665c -8.27c -3.81
iter: 9 22:34:01 -14.936666c -8.42c -3.71
iter: 10 22:34:05 -14.936666c -10.18c -4.51c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +14.292126
Potential: -6.854900
External: +0.000000
XC: -22.314456
Entropy (-ST): -0.062606
Local: -0.028133
SIC: +0.000000
--------------------------
Free energy: -14.967970
Extrapolated: -14.936666
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.49693 2.00000
0 5 5.49693 2.00000
0 6 5.49693 2.00000
0 7 12.66943 0.00000
1 4 6.44637 1.99973
1 5 6.44637 1.99973
1 6 7.87077 0.00975
1 7 7.87077 0.00975
Fermi level: 7.33890
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 751, 796
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 182.63 MiB
Calculator: 4.66 MiB
Density: 2.44 MiB
Arrays: 1.16 MiB
Localized functions: 0.83 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.46 MiB
Arrays psit_nG: 0.58 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.33 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.031728 2.031728 ( 0.0000, 0.0000, 0.0000)
2 Al 2.031728 0.000000 2.031728 ( 0.0000, 0.0000, 0.0000)
3 Al 2.031728 2.031728 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.063455 0.000000 0.000000 18 0.2257
2. axis: yes 0.000000 4.063455 0.000000 18 0.2257
3. axis: yes 0.000000 0.000000 4.063455 18 0.2257
Lengths: 4.063455 4.063455 4.063455
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2257
iter time total log10-change:
energy eigst dens
iter: 1 22:34:11 -14.939033
iter: 2 22:34:15 -14.943862 -2.61 -0.94
iter: 3 22:34:19 -14.943014c -2.60 -0.95
iter: 4 22:34:23 -14.934451 -3.78 -1.24
iter: 5 22:34:27 -14.934640 -4.97 -2.06
iter: 6 22:34:32 -14.935221c -4.32 -2.15
iter: 7 22:34:35 -14.935212c -6.84 -3.06
iter: 8 22:34:40 -14.935212c -8.42c -3.80
iter: 9 22:34:44 -14.935213c -8.20c -3.64
iter: 10 22:34:48 -14.935213c -9.82c -4.52c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +13.077726
Potential: -5.972581
External: +0.000000
XC: -21.982427
Entropy (-ST): -0.061895
Local: -0.026983
SIC: +0.000000
--------------------------
Free energy: -14.966160
Extrapolated: -14.935213
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.40354 2.00000
0 5 5.40354 2.00000
0 6 5.40354 2.00000
0 7 12.52862 0.00000
1 4 6.35125 1.99970
1 5 6.35125 1.99970
1 6 7.77989 0.00823
1 7 7.77989 0.00823
Fermi level: 7.23099
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 796, 807
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 182.70 MiB
Calculator: 4.69 MiB
Density: 2.45 MiB
Arrays: 1.16 MiB
Localized functions: 0.84 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.47 MiB
Arrays psit_nG: 0.59 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.34 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
|Al| |
| .---------.
| / Al /
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.038411 2.038411 ( 0.0000, 0.0000, 0.0000)
2 Al 2.038411 0.000000 2.038411 ( 0.0000, 0.0000, 0.0000)
3 Al 2.038411 2.038411 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.076822 0.000000 0.000000 18 0.2265
2. axis: yes 0.000000 4.076822 0.000000 18 0.2265
3. axis: yes 0.000000 0.000000 4.076822 18 0.2265
Lengths: 4.076822 4.076822 4.076822
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2265
iter time total log10-change:
energy eigst dens
iter: 1 22:34:54 -14.937251
iter: 2 22:34:59 -14.941885 -2.62 -0.94
iter: 3 22:35:03 -14.939271c -2.62 -0.95
iter: 4 22:35:07 -14.930329 -3.80 -1.24
iter: 5 22:35:11 -14.930379 -5.05 -2.06
iter: 6 22:35:15 -14.931060c -4.36 -2.16
iter: 7 22:35:19 -14.931044c -6.85 -2.92
iter: 8 22:35:23 -14.931044c -8.18c -3.78
iter: 9 22:35:27 -14.931045c -7.93c -3.57
iter: 10 22:35:31 -14.931045c -9.45c -4.64c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +11.900238
Potential: -5.117966
External: +0.000000
XC: -21.656807
Entropy (-ST): -0.061203
Local: -0.025909
SIC: +0.000000
--------------------------
Free energy: -14.961646
Extrapolated: -14.931045
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.31128 2.00000
0 5 5.31128 2.00000
0 6 5.31128 2.00000
0 7 12.39031 0.00000
1 4 6.25708 1.99966
1 5 6.25708 1.99966
1 6 7.69059 0.00695
1 7 7.69059 0.00695
Fermi level: 7.12468
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 799, 814
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 183.73 MiB
Calculator: 4.71 MiB
Density: 2.46 MiB
Arrays: 1.16 MiB
Localized functions: 0.85 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.48 MiB
Arrays psit_nG: 0.60 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.34 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
|Al| |
| .---------.
| / Al /
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.045051 2.045051 ( 0.0000, 0.0000, 0.0000)
2 Al 2.045051 0.000000 2.045051 ( 0.0000, 0.0000, 0.0000)
3 Al 2.045051 2.045051 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.090102 0.000000 0.000000 18 0.2272
2. axis: yes 0.000000 4.090102 0.000000 18 0.2272
3. axis: yes 0.000000 0.000000 4.090102 18 0.2272
Lengths: 4.090102 4.090102 4.090102
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2272
iter time total log10-change:
energy eigst dens
iter: 1 22:35:38 -14.932645
iter: 2 22:35:43 -14.937089 -2.62 -0.94
iter: 3 22:35:47 -14.932789c -2.65 -0.95
iter: 4 22:35:51 -14.923493 -3.82 -1.25
iter: 5 22:35:55 -14.923447 -5.23 -2.07
iter: 6 22:35:59 -14.924190c -4.40 -2.16
iter: 7 22:36:03 -14.924165c -6.57 -2.79
iter: 8 22:36:07 -14.924165c -7.67c -3.77
iter: 9 22:36:11 -14.924165c -7.77c -3.50
iter: 10 22:36:14 -14.924165c -9.28c -4.80c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +10.761960
Potential: -4.293213
External: +0.000000
XC: -21.337659
Entropy (-ST): -0.060526
Local: -0.024991
SIC: +0.000000
--------------------------
Free energy: -14.954428
Extrapolated: -14.924165
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.22036 2.00000
0 5 5.22036 2.00000
0 6 5.22036 2.00000
0 7 12.25448 0.00000
1 4 6.16384 1.99962
1 5 6.16384 1.99962
1 6 7.60284 0.00585
1 7 7.60284 0.00585
Fermi level: 7.01977
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 799, 824
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 184.05 MiB
Calculator: 4.73 MiB
Density: 2.46 MiB
Arrays: 1.16 MiB
Localized functions: 0.86 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.50 MiB
Arrays psit_nG: 0.60 MiB
Eigensolver: 0.24 MiB
Projections: 0.04 MiB
Projectors: 0.35 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
|Al| |
| .---------.
| / Al /
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.051648 2.051648 ( 0.0000, 0.0000, 0.0000)
2 Al 2.051648 0.000000 2.051648 ( 0.0000, 0.0000, 0.0000)
3 Al 2.051648 2.051648 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.103296 0.000000 0.000000 18 0.2280
2. axis: yes 0.000000 4.103296 0.000000 18 0.2280
3. axis: yes 0.000000 0.000000 4.103296 18 0.2280
Lengths: 4.103296 4.103296 4.103296
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2280
iter time total log10-change:
energy eigst dens
iter: 1 22:36:21 -14.925350
iter: 2 22:36:25 -14.929610 -2.62 -0.94
iter: 3 22:36:30 -14.923699c -2.67 -0.95
iter: 4 22:36:33 -14.914071 -3.84 -1.25
iter: 5 22:36:37 -14.913995 -5.39 -2.07
iter: 6 22:36:41 -14.914744c -4.46 -2.14
iter: 7 22:36:45 -14.914703c -6.23 -2.67
iter: 8 22:36:49 -14.914703c -7.29 -3.73
iter: 9 22:36:53 -14.914704c -7.61c -3.42
iter: 10 22:36:57 -14.914704c -9.08c -4.77c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +9.664679
Potential: -3.500677
External: +0.000000
XC: -21.025036
Entropy (-ST): -0.059878
Local: -0.023731
SIC: +0.000000
--------------------------
Free energy: -14.944642
Extrapolated: -14.914704
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.13063 2.00000
0 5 5.13063 2.00000
0 6 5.13063 2.00000
0 7 12.12106 0.00000
1 4 6.07144 1.99957
1 5 6.07144 1.99957
1 6 7.51659 0.00494
1 7 7.51659 0.00494
Fermi level: 6.91650
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 799, 824
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 184.18 MiB
Calculator: 4.75 MiB
Density: 2.48 MiB
Arrays: 1.16 MiB
Localized functions: 0.88 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.50 MiB
Arrays psit_nG: 0.60 MiB
Eigensolver: 0.24 MiB
Projections: 0.04 MiB
Projectors: 0.35 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
| Al |
| .---------.
| / All /
|/ /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.058203 2.058203 ( 0.0000, 0.0000, 0.0000)
2 Al 2.058203 0.000000 2.058203 ( 0.0000, 0.0000, 0.0000)
3 Al 2.058203 2.058203 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.116405 0.000000 0.000000 18 0.2287
2. axis: yes 0.000000 4.116405 0.000000 18 0.2287
3. axis: yes 0.000000 0.000000 4.116405 18 0.2287
Lengths: 4.116405 4.116405 4.116405
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2287
iter time total log10-change:
energy eigst dens
iter: 1 22:37:03 -14.915473
iter: 2 22:37:07 -14.919556 -2.62 -0.94
iter: 3 22:37:11 -14.912114 -2.70 -0.95
iter: 4 22:37:15 -14.902180 -3.86 -1.25
iter: 5 22:37:20 -14.902124 -5.50 -2.07
iter: 6 22:37:24 -14.902858c -4.47 -2.11
iter: 7 22:37:29 -14.902774c -5.84 -2.51
iter: 8 22:37:32 -14.902775c -6.88 -3.71
iter: 9 22:37:36 -14.902775c -7.36 -3.30
iter: 10 22:37:40 -14.902775c -8.69c -4.59c
Converged after 10 iterations.
Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +8.611038
Potential: -2.741920
External: +0.000000
XC: -20.719117
Entropy (-ST): -0.059259
Local: -0.023145
SIC: +0.000000
--------------------------
Free energy: -14.932404
Extrapolated: -14.902775
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.04210 2.00000
0 5 5.04210 2.00000
0 6 5.04210 2.00000
0 7 11.98998 0.00000
1 4 5.97999 1.99953
1 5 5.97999 1.99953
1 6 7.43183 0.00417
1 7 7.43183 0.00417
Fermi level: 6.81475
No gap
{'energy': {0.95: -14.895378072812221,
0.96: -14.910819737644692,
0.97: -14.922307241109358,
0.98: -14.93039227930928,
0.99: -14.935048569951459,
1.0: -14.93666639635226,
1.01: -14.935212782113831,
1.02: -14.931045138828088,
1.03: -14.924165445694268,
1.04: -14.914703573990083,
1.05: -14.902774559119468}}
In analogy to the task_dict which defines the tasks to be executed by the simulation code the result_dict summarizes
the results of the calculations. In this case the energies calculated for the specific strains. By ordering both the
task_dict and the result_dict with the same labels, the EnergyVolumeCurveWorkflow object is able to match the
calculation results to the corresponding structure. Finally, in the third step the analyse_structures() function takes
the result_dict as an input and fits the Equation of State with the fitting parameters defined in the first step:
fit_dict = workflow.analyse_structures(output_dict=result_dict)
fit_dict
{'b_prime_eq': 4.453836548379018,
'bulkmodul_eq': 72.38919826524031,
'volume_eq': 66.44252286130995,
'energy_eq': -14.936703222033056,
'fit_dict': {'fit_type': 'polynomial',
'least_square_error': 4.432974567361701e-09,
'poly_fit': array([-9.30297838e-05, 2.19434659e-02, -1.68388816e+00, 2.73605421e+01]),
'fit_order': 3},
'energy': [-14.895378072812221,
-14.910819737644692,
-14.922307241109358,
-14.93039227930928,
-14.935048569951459,
-14.93666639635226,
-14.935212782113831,
-14.931045138828088,
-14.924165445694268,
-14.914703573990083,
-14.902774559119468],
'volume': [63.10861874999998,
63.77291999999998,
64.43722124999998,
65.1015225,
65.76582375000004,
66.43012500000002,
67.09442624999994,
67.75872750000002,
68.42302874999999,
69.08732999999997,
69.75163125000002]}
The bulk modulus for Aluminium is calculated using the GPAW simulation code by fitting the Equation of State with a third order polynomial over a volume range of +/-5% to be 72.3GPa.
An alternative approach to calculate the bulk modulus is based on the relation B = (1/3) (C11 + 2 C12 ). The bulk
modulus can be calculated based on the sum of the first elastic constant C11 and twice the second elastic constant C12
divided by there.
from ase.build import bulk
from atomistics.calculators.ase import evaluate_with_ase
from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow
from gpaw import GPAW, PW
workflow = ElasticMatrixWorkflow(
structure=bulk("Al", a=4.05, cubic=True),
num_of_point=5,
eps_range=0.05,
sqrt_eta=True,
fit_order=2,
)
task_dict = workflow.generate_structures()
task_dict
{'calc_energy': OrderedDict([('s_e_0',
Atoms(symbols='Al4', pbc=True, cell=[4.05, 4.05, 4.05])),
('s_01_e_m0_05000',
Atoms(symbols='Al4', pbc=True, cell=[3.8421673571095107, 3.8421673571095107, 3.8421673571095107])),
('s_01_e_m0_02500',
Atoms(symbols='Al4', pbc=True, cell=[3.94745170964797, 3.94745170964797, 3.94745170964797])),
('s_01_e_0_02500',
Atoms(symbols='Al4', pbc=True, cell=[4.150015060213919, 4.150015060213919, 4.150015060213919])),
('s_01_e_0_05000',
Atoms(symbols='Al4', pbc=True, cell=[4.247675835085893, 4.247675835085893, 4.247675835085893])),
('s_08_e_m0_05000',
Atoms(symbols='Al4', pbc=True, cell=[3.8421673571095107, 3.8421673571095107, 4.05])),
('s_08_e_m0_02500',
Atoms(symbols='Al4', pbc=True, cell=[3.94745170964797, 3.94745170964797, 4.05])),
('s_08_e_0_02500',
Atoms(symbols='Al4', pbc=True, cell=[4.150015060213919, 4.150015060213919, 4.05])),
('s_08_e_0_05000',
Atoms(symbols='Al4', pbc=True, cell=[4.247675835085893, 4.247675835085893, 4.05])),
('s_23_e_m0_05000',
Atoms(symbols='Al4', pbc=True, cell=[[4.039260597921188, -0.2084152371679185, -0.2084152371679185], [-0.2084152371679185, 4.039260597921188, -0.2084152371679185], [-0.2084152371679185, -0.2084152371679185, 4.039260597921188]])),
('s_23_e_m0_02500',
Atoms(symbols='Al4', pbc=True, cell=[[4.047399159178924, -0.1026159010347065, -0.1026159010347065], [-0.1026159010347065, 4.047399159178924, -0.1026159010347065], [-0.1026159010347065, -0.1026159010347065, 4.047399159178924]])),
('s_23_e_0_02500',
Atoms(symbols='Al4', pbc=True, cell=[[4.047526418127057, 0.1000747084794181, 0.1000747084794181], [0.1000747084794181, 4.047526418127057, 0.1000747084794181], [0.1000747084794181, 0.1000747084794181, 4.047526418127057]])),
('s_23_e_0_05000',
Atoms(symbols='Al4', pbc=True, cell=[[4.0402958099962145, 0.19812845289162093, 0.19812845289162093], [0.19812845289162093, 4.0402958099962145, 0.19812845289162093], [0.19812845289162093, 0.19812845289162093, 4.0402958099962145]]))])}
In analogy to the example with the EnergyVolumeCurveWorkflow above, the ElasticMatrixWorkflow is initialized with all
the parameters required to generate the atomistic structures and afterwards fit the resulting energies. By calling the
generate_structures() function the task dictionary task_dict is generated. The task dictionary specifies that the
energy should be calculated for a total of thirteen structures with different displacements. In the second step the
structures are again evaluated with the GPAW simulation code:
result_dict = evaluate_with_ase(
task_dict=task_dict, ase_calculator=GPAW(xc="PBE", mode=PW(300), kpts=(3, 3, 3))
)
result_dict
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 24.1.0
|___|_|
User: jovyan@jupyter-pyiron-2datomistics-2dco7ko9rv
Date: Wed May 1 22:37:40 2024
Arch: x86_64
Pid: 594
CWD: /home/jovyan
Python: 3.10.12
gpaw: /srv/conda/envs/notebook/lib/python3.10/site-packages/gpaw
_gpaw: /srv/conda/envs/notebook/lib/python3.10/site-packages/
_gpaw.cpython-310-x86_64-linux-gnu.so
ase: /srv/conda/envs/notebook/lib/python3.10/site-packages/ase (version 3.22.1)
numpy: /srv/conda/envs/notebook/lib/python3.10/site-packages/numpy (version 1.26.4)
scipy: /srv/conda/envs/notebook/lib/python3.10/site-packages/scipy (version 1.13.0)
libxc: 6.2.2
units: Angstrom and eV
cores: 1
OpenMP: True
OMP_NUM_THREADS: 1
Input parameters:
kpts: [3 3 3]
mode: {ecut: 300.0,
name: pw}
xc: PBE
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 751, 792
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 186.33 MiB
Calculator: 4.66 MiB
Density: 2.43 MiB
Arrays: 1.16 MiB
Localized functions: 0.83 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.45 MiB
Arrays psit_nG: 0.58 MiB
Eigensolver: 0.23 MiB
Projections: 0.04 MiB
Projectors: 0.33 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.025000 2.025000 ( 0.0000, 0.0000, 0.0000)
2 Al 2.025000 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)
3 Al 2.025000 2.025000 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.050000 0.000000 0.000000 18 0.2250
2. axis: yes 0.000000 4.050000 0.000000 18 0.2250
3. axis: yes 0.000000 0.000000 4.050000 18 0.2250
Lengths: 4.050000 4.050000 4.050000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2250
iter time total log10-change:
energy eigst dens
iter: 1 22:37:46 -14.937999
iter: 2 22:37:51 -14.943025 -2.61 -0.94
iter: 3 22:37:55 -14.944013 -2.57 -0.95
iter: 4 22:37:59 -14.935856 -3.75 -1.24
iter: 5 22:38:03 -14.936188 -4.96 -2.05
iter: 6 22:38:07 -14.936670c -4.31 -2.12
iter: 7 22:38:11 -14.936666c -6.58 -3.23
iter: 8 22:38:15 -14.936665c -8.27c -3.81
iter: 9 22:38:19 -14.936666c -8.42c -3.71
iter: 10 22:38:24 -14.936666c -10.18c -4.51c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +14.292126
Potential: -6.854900
External: +0.000000
XC: -22.314456
Entropy (-ST): -0.062606
Local: -0.028133
SIC: +0.000000
--------------------------
Free energy: -14.967970
Extrapolated: -14.936666
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.49693 2.00000
0 5 5.49693 2.00000
0 6 5.49693 2.00000
0 7 12.66943 0.00000
1 4 6.44637 1.99973
1 5 6.44637 1.99973
1 6 7.87077 0.00975
1 7 7.87077 0.00975
Fermi level: 7.33890
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 658, 691
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 16*16*16 grid
Fine grid: 32*32*32 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 32*32*32 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 193.62 MiB
Calculator: 3.61 MiB
Density: 1.84 MiB
Arrays: 0.81 MiB
Localized functions: 0.71 MiB
Mixer: 0.31 MiB
Hamiltonian: 0.55 MiB
Arrays: 0.53 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.01 MiB
Wavefunctions: 1.23 MiB
Arrays psit_nG: 0.51 MiB
Eigensolver: 0.20 MiB
Projections: 0.04 MiB
Projectors: 0.29 MiB
PW-descriptor: 0.20 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.--------.
/| |
* | |
|Al |
| | |
| .-Al-----.
|/ Al /
Al-------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 1.921084 1.921084 ( 0.0000, 0.0000, 0.0000)
2 Al 1.921084 0.000000 1.921084 ( 0.0000, 0.0000, 0.0000)
3 Al 1.921084 1.921084 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 3.842167 0.000000 0.000000 16 0.2401
2. axis: yes 0.000000 3.842167 0.000000 16 0.2401
3. axis: yes 0.000000 0.000000 3.842167 16 0.2401
Lengths: 3.842167 3.842167 3.842167
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2401
iter time total log10-change:
energy eigst dens
iter: 1 22:38:29 -14.458328
iter: 2 22:38:33 -14.467077 -2.57 -0.94
iter: 3 22:38:36 -14.505006 -2.15 -0.96
iter: 4 22:38:40 -14.507040 -3.05 -1.16
iter: 5 22:38:44 -14.508034c -5.81 -1.94
iter: 6 22:38:47 -14.509159c -4.57 -2.12
iter: 7 22:38:51 -14.509154c -6.78 -2.83
iter: 8 22:38:55 -14.509155c -8.99c -3.51
iter: 9 22:38:59 -14.509158c -7.43c -3.62
iter: 10 22:39:02 -14.509158c -9.08c -4.97c
Converged after 10 iterations.
Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +38.117828
Potential: -24.459808
External: +0.000000
XC: -28.083947
Entropy (-ST): -0.069078
Local: -0.048692
SIC: +0.000000
--------------------------
Free energy: -14.543697
Extrapolated: -14.509158
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 7.02831 2.00000
0 5 7.02831 2.00000
0 6 7.02831 2.00000
0 7 15.06935 0.00000
1 4 7.97110 1.99998
1 5 7.97110 1.99998
1 6 9.41360 0.08491
1 7 9.41360 0.08491
Fermi level: 9.10201
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 717, 739
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 16*16*16 grid
Fine grid: 32*32*32 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 32*32*32 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 193.62 MiB
Calculator: 3.74 MiB
Density: 1.89 MiB
Arrays: 0.81 MiB
Localized functions: 0.77 MiB
Mixer: 0.31 MiB
Hamiltonian: 0.55 MiB
Arrays: 0.53 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.31 MiB
Arrays psit_nG: 0.54 MiB
Eigensolver: 0.21 MiB
Projections: 0.04 MiB
Projectors: 0.31 MiB
PW-descriptor: 0.20 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | Al |
| .---------.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 1.973726 1.973726 ( 0.0000, 0.0000, 0.0000)
2 Al 1.973726 0.000000 1.973726 ( 0.0000, 0.0000, 0.0000)
3 Al 1.973726 1.973726 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 3.947452 0.000000 0.000000 16 0.2467
2. axis: yes 0.000000 3.947452 0.000000 16 0.2467
3. axis: yes 0.000000 0.000000 3.947452 16 0.2467
Lengths: 3.947452 3.947452 3.947452
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2467
iter time total log10-change:
energy eigst dens
iter: 1 22:39:08 -14.820923
iter: 2 22:39:13 -14.827577 -2.60 -0.94
iter: 3 22:39:16 -14.844992 -2.37 -0.96
iter: 4 22:39:20 -14.840675 -3.45 -1.20
iter: 5 22:39:26 -14.841471c -5.48 -2.00
iter: 6 22:39:31 -14.841983c -4.48 -2.09
iter: 7 22:39:35 -14.841981c -6.53 -3.59
iter: 8 22:39:39 -14.841981c -8.15c -3.79
iter: 9 22:39:44 -14.841982c -8.25c -3.82
iter: 10 22:39:48 -14.841982c -9.93c -4.59c
Converged after 10 iterations.
Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +24.783564
Potential: -14.549751
External: +0.000000
XC: -25.004962
Entropy (-ST): -0.067471
Local: -0.037099
SIC: +0.000000
--------------------------
Free energy: -14.875718
Extrapolated: -14.841982
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 6.23092 2.00000
0 5 6.23092 2.00000
0 6 6.23092 2.00000
0 7 13.79846 0.00000
1 4 7.18413 1.99991
1 5 7.18413 1.99991
1 6 8.59802 0.03225
1 7 8.59802 0.03225
Fermi level: 8.18692
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 836, 856
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 195.04 MiB
Calculator: 4.81 MiB
Density: 2.49 MiB
Arrays: 1.16 MiB
Localized functions: 0.89 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.55 MiB
Arrays psit_nG: 0.63 MiB
Eigensolver: 0.24 MiB
Projections: 0.04 MiB
Projectors: 0.36 MiB
PW-descriptor: 0.27 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
| Al |
| .-Al------.
| / Al /
|/ /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.075008 2.075008 ( 0.0000, 0.0000, 0.0000)
2 Al 2.075008 0.000000 2.075008 ( 0.0000, 0.0000, 0.0000)
3 Al 2.075008 2.075008 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.150015 0.000000 0.000000 18 0.2306
2. axis: yes 0.000000 4.150015 0.000000 18 0.2306
3. axis: yes 0.000000 0.000000 4.150015 18 0.2306
Lengths: 4.150015 4.150015 4.150015
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2306
iter time total log10-change:
energy eigst dens
iter: 1 22:39:55 -14.879464
iter: 2 22:39:59 -14.883109 -2.62 -0.94
iter: 3 22:40:03 -14.871975 -2.76 -0.96
iter: 4 22:40:08 -14.861344 -3.91 -1.26
iter: 5 22:40:13 -14.861380 -5.65 -2.08
iter: 6 22:40:18 -14.861874c -4.97 -2.07
iter: 7 22:40:21 -14.861850c -5.36 -2.63
iter: 8 22:40:25 -14.861849c -7.28 -3.56
iter: 9 22:40:30 -14.861852c -6.79 -3.44
iter: 10 22:40:35 -14.861852c -7.30 -3.41
iter: 11 22:40:40 -14.861852c -9.44c -3.85
iter: 12 22:40:45 -14.861851c -8.74c -4.03c
Converged after 12 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +6.024647
Potential: -0.884511
External: +0.000000
XC: -19.951921
Entropy (-ST): -0.057798
Local: -0.021168
SIC: +0.000000
--------------------------
Free energy: -14.890750
Extrapolated: -14.861851
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 4.81760 2.00000
0 5 4.81760 2.00000
0 6 4.81760 2.00000
0 7 11.66042 0.00000
1 4 5.74673 1.99940
1 5 5.74673 1.99940
1 6 7.21857 0.00269
1 7 7.21857 0.00269
Fermi level: 6.55769
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 48
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)
( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 0.00000000 6/27
2: 0.33333333 0.33333333 0.00000000 12/27
3: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 884, 922
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 195.85 MiB
Calculator: 4.97 MiB
Density: 2.55 MiB
Arrays: 1.16 MiB
Localized functions: 0.95 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.78 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.64 MiB
Arrays psit_nG: 0.68 MiB
Eigensolver: 0.26 MiB
Projections: 0.04 MiB
Projectors: 0.38 MiB
PW-descriptor: 0.28 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
| Al |
| .---------.
| / All /
|/ /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.123838 2.123838 ( 0.0000, 0.0000, 0.0000)
2 Al 2.123838 0.000000 2.123838 ( 0.0000, 0.0000, 0.0000)
3 Al 2.123838 2.123838 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.247676 0.000000 0.000000 18 0.2360
2. axis: yes 0.000000 4.247676 0.000000 18 0.2360
3. axis: yes 0.000000 0.000000 4.247676 18 0.2360
Lengths: 4.247676 4.247676 4.247676
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2360
iter time total log10-change:
energy eigst dens
iter: 1 22:40:52 -14.696924
iter: 2 22:40:57 -14.699422 -2.64 -0.94
iter: 3 22:41:02 -14.679770 -2.91 -0.96
iter: 4 22:41:06 -14.667487 -4.04 -1.28
iter: 5 22:41:10 -14.667584 -5.99 -2.08
iter: 6 22:41:15 -14.667794c -4.99 -2.08
iter: 7 22:41:19 -14.667795c -6.56 -3.69
iter: 8 22:41:24 -14.667794c -7.75c -3.59
iter: 9 22:41:28 -14.667795c -8.79c -3.81
iter: 10 22:41:33 -14.667795c -9.67c -4.06c
Converged after 10 iterations.
Dipole moment: (-0.000000, 0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: -0.441729
Potential: +3.686595
External: +0.000000
XC: -17.870816
Entropy (-ST): -0.054761
Local: -0.014463
SIC: +0.000000
--------------------------
Free energy: -14.695175
Extrapolated: -14.667795
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 4.18694 2.00000
0 5 4.18694 2.00000
0 6 4.18694 2.00000
0 7 10.75420 0.00000
1 4 5.07835 1.99906
1 5 5.07835 1.99906
1 6 6.63071 0.00077
1 7 6.63071 0.00077
Fermi level: 5.84459
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 16
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.00000000 0.00000000 0.33333333 2/27
2: 0.33333333 0.00000000 0.00000000 4/27
3: 0.33333333 0.00000000 0.33333333 8/27
4: 0.33333333 0.33333333 0.00000000 4/27
5: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 694, 708
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 16*16*18 grid
Fine grid: 32*32*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 32*32*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 196.86 MiB
Calculator: 4.36 MiB
Density: 2.01 MiB
Arrays: 0.91 MiB
Localized functions: 0.75 MiB
Mixer: 0.35 MiB
Hamiltonian: 0.61 MiB
Arrays: 0.60 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.73 MiB
Arrays psit_nG: 0.78 MiB
Eigensolver: 0.21 MiB
Projections: 0.06 MiB
Projectors: 0.45 MiB
PW-descriptor: 0.24 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.--------.
/| |
* | |
|Al |
| | |
| .-Al-----.
|/ Al /
Al-------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 1.921084 2.025000 ( 0.0000, 0.0000, 0.0000)
2 Al 1.921084 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)
3 Al 1.921084 1.921084 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 3.842167 0.000000 0.000000 16 0.2401
2. axis: yes 0.000000 3.842167 0.000000 16 0.2401
3. axis: yes 0.000000 0.000000 4.050000 18 0.2250
Lengths: 3.842167 3.842167 4.050000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2350
iter time total log10-change:
energy eigst dens
iter: 1 22:41:40 -14.732895
iter: 2 22:41:45 -14.740004 -2.60 -0.94
iter: 3 22:41:51 -14.762942 -2.29 -0.96
iter: 4 22:41:56 -14.760523 -3.30 -1.19
iter: 5 22:42:01 -14.760822c -5.55 -2.01
iter: 6 22:42:06 -14.761985c -4.57 -2.13
iter: 7 22:42:12 -14.761976c -6.98 -3.27
iter: 8 22:42:17 -14.761980c -7.54c -3.32
iter: 9 22:42:22 -14.761985c -7.48c -3.59
iter: 10 22:42:27 -14.761985c -9.23c -4.68c
Converged after 10 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +29.946922
Potential: -18.554760
External: +0.000000
XC: -26.098780
Entropy (-ST): -0.028997
Local: -0.040868
SIC: +0.000000
--------------------------
Free energy: -14.776483
Extrapolated: -14.761985
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.78601 2.00000
0 5 6.87607 2.00000
0 6 6.87607 2.00000
0 7 13.73921 0.00000
1 4 7.74692 1.97199
1 5 7.74692 1.97198
1 6 8.89364 0.00147
1 7 8.89364 0.00147
Fermi level: 8.17232
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 16
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.00000000 0.00000000 0.33333333 2/27
2: 0.33333333 0.00000000 0.00000000 4/27
3: 0.33333333 0.00000000 0.33333333 8/27
4: 0.33333333 0.33333333 0.00000000 4/27
5: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 737, 756
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 16*16*18 grid
Fine grid: 32*32*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 32*32*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 196.86 MiB
Calculator: 4.50 MiB
Density: 2.05 MiB
Arrays: 0.91 MiB
Localized functions: 0.79 MiB
Mixer: 0.35 MiB
Hamiltonian: 0.61 MiB
Arrays: 0.60 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.83 MiB
Arrays psit_nG: 0.83 MiB
Eigensolver: 0.22 MiB
Projections: 0.06 MiB
Projectors: 0.48 MiB
PW-descriptor: 0.24 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
* | |
|Al |
| | |
| .--Al-----.
|/ Al /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 1.973726 2.025000 ( 0.0000, 0.0000, 0.0000)
2 Al 1.973726 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)
3 Al 1.973726 1.973726 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 3.947452 0.000000 0.000000 16 0.2467
2. axis: yes 0.000000 3.947452 0.000000 16 0.2467
3. axis: yes 0.000000 0.000000 4.050000 18 0.2250
Lengths: 3.947452 3.947452 4.050000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2393
iter time total log10-change:
energy eigst dens
iter: 1 22:42:34 -14.903323
iter: 2 22:42:39 -14.909242 -2.61 -0.94
iter: 3 22:42:43 -14.919947 -2.44 -0.95
iter: 4 22:42:48 -14.914320 -3.57 -1.22
iter: 5 22:42:53 -14.914598c -5.26 -2.03
iter: 6 22:42:58 -14.915408c -4.55 -2.15
iter: 7 22:43:03 -14.915408c -6.67 -3.36
iter: 8 22:43:08 -14.915408c -7.91c -3.62
iter: 9 22:43:13 -14.915410c -7.98c -3.72
iter: 10 22:43:18 -14.915410c -9.88c -4.70c
Converged after 10 iterations.
Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +21.332754
Potential: -12.094956
External: +0.000000
XC: -24.099721
Entropy (-ST): -0.039257
Local: -0.033858
SIC: +0.000000
--------------------------
Free energy: -14.935039
Extrapolated: -14.915410
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.63543 2.00000
0 5 6.16057 2.00000
0 6 6.16057 2.00000
0 7 13.17416 0.00000
1 4 7.07724 1.99853
1 5 7.07724 1.99853
1 6 8.35185 0.00789
1 7 8.35185 0.00789
Fermi level: 7.79870
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 16
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.00000000 0.00000000 0.33333333 2/27
2: 0.33333333 0.00000000 0.00000000 4/27
3: 0.33333333 0.00000000 0.33333333 8/27
4: 0.33333333 0.33333333 0.00000000 4/27
5: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 807, 832
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 196.86 MiB
Calculator: 5.28 MiB
Density: 2.47 MiB
Arrays: 1.16 MiB
Localized functions: 0.87 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 2.03 MiB
Arrays psit_nG: 0.91 MiB
Eigensolver: 0.24 MiB
Projections: 0.06 MiB
Projectors: 0.53 MiB
PW-descriptor: 0.30 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
| Al |
| .---------.
| / AlAl /
|/ /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.075008 2.025000 ( 0.0000, 0.0000, 0.0000)
2 Al 2.075008 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)
3 Al 2.075008 2.075008 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.150015 0.000000 0.000000 18 0.2306
2. axis: yes 0.000000 4.150015 0.000000 18 0.2306
3. axis: yes 0.000000 0.000000 4.050000 18 0.2250
Lengths: 4.150015 4.150015 4.050000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2287
iter time total log10-change:
energy eigst dens
iter: 1 22:43:26 -14.919077
iter: 2 22:43:31 -14.923047 -2.62 -0.94
iter: 3 22:43:37 -14.915401 -2.70 -0.95
iter: 4 22:43:42 -14.905669 -3.88 -1.26
iter: 5 22:43:48 -14.905607 -5.49 -2.08
iter: 6 22:43:54 -14.906325c -4.49 -2.12
iter: 7 22:44:00 -14.906256c -5.95 -2.57
iter: 8 22:44:06 -14.906257c -6.95 -3.71
iter: 9 22:44:12 -14.906257c -7.39 -3.31
iter: 10 22:44:19 -14.906257c -8.75c -4.59c
Converged after 10 iterations.
Dipole moment: (-0.000000, 0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +8.698013
Potential: -2.831815
External: +0.000000
XC: -20.724898
Entropy (-ST): -0.048849
Local: -0.023133
SIC: +0.000000
--------------------------
Free energy: -14.930681
Extrapolated: -14.906257
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 4.87930 2.00000
0 5 4.87930 2.00000
0 6 5.37182 2.00000
0 7 11.70552 0.00000
1 4 5.84939 1.99972
1 5 5.84939 1.99972
1 6 7.44240 0.00171
1 7 7.44240 0.00171
Fermi level: 6.73590
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 16
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.00000000 0.00000000 0.33333333 2/27
2: 0.33333333 0.00000000 0.00000000 4/27
3: 0.33333333 0.00000000 0.33333333 8/27
4: 0.33333333 0.33333333 0.00000000 4/27
5: 0.33333333 0.33333333 0.33333333 8/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 848, 872
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 198.45 MiB
Calculator: 5.40 MiB
Density: 2.51 MiB
Arrays: 1.16 MiB
Localized functions: 0.91 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.78 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 2.12 MiB
Arrays psit_nG: 0.96 MiB
Eigensolver: 0.25 MiB
Projections: 0.06 MiB
Projectors: 0.55 MiB
PW-descriptor: 0.30 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
.---------.
/| |
/ | |
* | |
| Al |
| .---------.
| / All /
|/ /
Al--------*
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.000000 2.123838 2.025000 ( 0.0000, 0.0000, 0.0000)
2 Al 2.123838 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)
3 Al 2.123838 2.123838 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.247676 0.000000 0.000000 18 0.2360
2. axis: yes 0.000000 4.247676 0.000000 18 0.2360
3. axis: yes 0.000000 0.000000 4.050000 18 0.2250
Lengths: 4.247676 4.247676 4.050000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2323
iter time total log10-change:
energy eigst dens
iter: 1 22:44:29 -14.812413
iter: 2 22:44:36 -14.815910 -2.62 -0.94
iter: 3 22:44:42 -14.803239 -2.79 -0.96
iter: 4 22:44:48 -14.791922 -3.92 -1.26
iter: 5 22:44:55 -14.792019 -5.77 -2.10
iter: 6 22:45:01 -14.792358c -4.93 -2.07
iter: 7 22:45:06 -14.792358c -6.44 -3.28
iter: 8 22:45:12 -14.792357c -8.08c -3.65
iter: 9 22:45:18 -14.792358c -7.22 -3.66
iter: 10 22:45:24 -14.792358c -8.01c -3.64
iter: 11 22:45:30 -14.792358c -9.38c -4.32c
Converged after 11 iterations.
Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +4.244555
Potential: +0.324641
External: +0.000000
XC: -19.309666
Entropy (-ST): -0.064765
Local: -0.019506
SIC: +0.000000
--------------------------
Free energy: -14.824741
Extrapolated: -14.792358
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 4.30602 2.00000
0 5 4.30602 2.00000
0 6 5.25459 1.99983
0 7 10.83679 0.00000
1 4 5.28608 1.99977
1 5 5.28608 1.99977
1 6 7.05846 0.00035
1 7 7.05846 0.00035
Fermi level: 6.19264
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 12
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)
( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)
(-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 -0.33333333 6/27
2: 0.33333333 0.00000000 0.00000000 6/27
3: 0.33333333 0.33333333 -0.33333333 6/27
4: 0.33333333 0.33333333 0.00000000 6/27
5: 0.33333333 0.33333333 0.33333333 2/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 762, 774
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 198.71 MiB
Calculator: 5.10 MiB
Density: 2.41 MiB
Arrays: 1.16 MiB
Localized functions: 0.81 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.92 MiB
Arrays psit_nG: 0.85 MiB
Eigensolver: 0.22 MiB
Projections: 0.06 MiB
Projectors: 0.49 MiB
PW-descriptor: 0.29 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
Al
Al
Al
Al
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al -0.208415 1.915423 1.915423 ( 0.0000, 0.0000, 0.0000)
2 Al 1.915423 -0.208415 1.915423 ( 0.0000, 0.0000, 0.0000)
3 Al 1.915423 1.915423 -0.208415 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.039261 -0.208415 -0.208415 18 0.2225
2. axis: yes -0.208415 4.039261 -0.208415 18 0.2225
3. axis: yes -0.208415 -0.208415 4.039261 18 0.2225
Lengths: 4.050000 4.050000 4.050000
Angles: 95.739170 95.739170 95.739170
Effective grid spacing dv^(1/3) = 0.2238
iter time total log10-change:
energy eigst dens
iter: 1 22:45:39 -14.253273
iter: 2 22:45:44 -14.261390 -2.56 -0.94
iter: 3 22:45:49 -14.277583 -2.52 -0.96
iter: 4 22:45:56 -14.275510 -3.84 -1.28
iter: 5 22:46:02 -14.275479c -5.56 -2.24
iter: 6 22:46:07 -14.276006c -4.67 -2.26
iter: 7 22:46:14 -14.276016c -7.21 -2.90
iter: 8 22:46:19 -14.276022c -6.81 -3.39
iter: 9 22:46:25 -14.276021c -8.57c -3.60
iter: 10 22:46:31 -14.276021c -10.57c -4.52c
Converged after 10 iterations.
Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +22.369503
Potential: -13.123187
External: +0.000000
XC: -23.447226
Entropy (-ST): -0.086104
Local: -0.032058
SIC: +0.000000
--------------------------
Free energy: -14.319073
Extrapolated: -14.276021
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.74742 2.00000
0 5 5.74742 2.00000
0 6 5.74742 2.00000
0 7 11.05858 0.00000
1 4 6.01298 1.99996
1 5 7.51707 0.02779
1 6 8.20211 0.00003
1 7 8.20211 0.00003
Fermi level: 7.09085
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 12
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)
( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)
(-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 -0.33333333 6/27
2: 0.33333333 0.00000000 0.00000000 6/27
3: 0.33333333 0.33333333 -0.33333333 6/27
4: 0.33333333 0.33333333 0.00000000 6/27
5: 0.33333333 0.33333333 0.33333333 2/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 776, 786
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 198.74 MiB
Calculator: 5.14 MiB
Density: 2.43 MiB
Arrays: 1.16 MiB
Localized functions: 0.83 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.94 MiB
Arrays psit_nG: 0.86 MiB
Eigensolver: 0.23 MiB
Projections: 0.06 MiB
Projectors: 0.50 MiB
PW-descriptor: 0.29 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
Al
Al
Al
Al
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al -0.102616 1.972392 1.972392 ( 0.0000, 0.0000, 0.0000)
2 Al 1.972392 -0.102616 1.972392 ( 0.0000, 0.0000, 0.0000)
3 Al 1.972392 1.972392 -0.102616 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.047399 -0.102616 -0.102616 18 0.2244
2. axis: yes -0.102616 4.047399 -0.102616 18 0.2244
3. axis: yes -0.102616 -0.102616 4.047399 18 0.2244
Lengths: 4.050000 4.050000 4.050000
Angles: 92.865984 92.865984 92.865984
Effective grid spacing dv^(1/3) = 0.2247
iter time total log10-change:
energy eigst dens
iter: 1 22:46:40 -14.825070
iter: 2 22:46:46 -14.830281 -2.61 -0.94
iter: 3 22:46:51 -14.834036 -2.59 -0.95
iter: 4 22:46:56 -14.827853 -3.93 -1.28
iter: 5 22:47:01 -14.827824 -5.51 -2.13
iter: 6 22:47:06 -14.828567c -4.62 -2.20
iter: 7 22:47:11 -14.828567c -7.14 -3.39
iter: 8 22:47:16 -14.828567c -7.99c -3.75
iter: 9 22:47:21 -14.828566c -8.51c -3.64
iter: 10 22:47:27 -14.828566c -10.22c -4.33c
Converged after 10 iterations.
Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +15.802906
Potential: -8.007940
External: +0.000000
XC: -22.569922
Entropy (-ST): -0.048849
Local: -0.029186
SIC: +0.000000
--------------------------
Free energy: -14.852991
Extrapolated: -14.828566
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.55442 2.00000
0 5 5.55442 2.00000
0 6 5.55442 2.00000
0 7 11.81924 0.00000
1 4 5.97050 1.99999
1 5 7.42040 0.20799
1 6 8.63723 0.00000
1 7 8.63723 0.00000
Fermi level: 7.20504
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 12
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)
( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)
(-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 -0.33333333 6/27
2: 0.33333333 0.00000000 0.00000000 6/27
3: 0.33333333 0.33333333 -0.33333333 6/27
4: 0.33333333 0.33333333 0.00000000 6/27
5: 0.33333333 0.33333333 0.33333333 2/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 769, 788
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 199.47 MiB
Calculator: 5.15 MiB
Density: 2.43 MiB
Arrays: 1.16 MiB
Localized functions: 0.83 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.94 MiB
Arrays psit_nG: 0.87 MiB
Eigensolver: 0.23 MiB
Projections: 0.06 MiB
Projectors: 0.50 MiB
PW-descriptor: 0.29 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
Al
Al
Al
Al
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.100075 2.073801 2.073801 ( 0.0000, 0.0000, 0.0000)
2 Al 2.073801 0.100075 2.073801 ( 0.0000, 0.0000, 0.0000)
3 Al 2.073801 2.073801 0.100075 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.047526 0.100075 0.100075 18 0.2245
2. axis: yes 0.100075 4.047526 0.100075 18 0.2245
3. axis: yes 0.100075 0.100075 4.047526 18 0.2245
Lengths: 4.050000 4.050000 4.050000
Angles: 87.134016 87.134016 87.134016
Effective grid spacing dv^(1/3) = 0.2247
iter time total log10-change:
energy eigst dens
iter: 1 22:47:35 -14.919271
iter: 2 22:47:40 -14.924183 -2.61 -0.93
iter: 3 22:47:45 -14.925894 -2.58 -0.95
iter: 4 22:47:51 -14.918258 -3.85 -1.27
iter: 5 22:47:56 -14.918454 -5.54 -2.06
iter: 6 22:48:01 -14.919068c -4.75 -2.00
iter: 7 22:48:06 -14.919062c -6.59 -3.08
iter: 8 22:48:12 -14.919072c -6.40 -3.13
iter: 9 22:48:18 -14.919070c -7.92c -3.40
iter: 10 22:48:23 -14.919070c -9.67c -3.80
iter: 11 22:48:30 -14.919071c -7.85c -3.79
iter: 12 22:48:36 -14.919070c -9.42c -4.39c
Converged after 12 iterations.
Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +15.399146
Potential: -7.723286
External: +0.000000
XC: -22.549734
Entropy (-ST): -0.030010
Local: -0.030192
SIC: +0.000000
--------------------------
Free energy: -14.934075
Extrapolated: -14.919070
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.54788 2.00000
0 5 5.54788 2.00000
0 6 5.54788 2.00000
0 7 11.92279 0.00000
1 4 6.14720 1.99999
1 5 7.68339 0.08558
1 6 8.32283 0.00015
1 7 8.32283 0.00015
Fermi level: 7.37261
No gap
System changes: cell, positions
Initialize ...
species:
Al:
name: Aluminium
id: 0292cae29f5d6237e50f6abdd43a7bdd
Z: 13.0
valence: 3
core: 10
charge: 0.0
file: /srv/conda/envs/notebook/share/gpaw/Al.PBE.gz
compensation charges: {type: gauss,
rc: 0.34,
lmax: 2}
cutoffs: {filter: 1.91,
core: 2.36}
valence states:
# energy rcut
- 3s(2.00) -7.753 1.085
- 3p(1.00) -2.712 1.085
- s 19.459 1.085
- p 24.499 1.085
- d 0.000 1.085
# Using partial waves for Al as LCAO basis
Reference energy: -26413.693060 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 12
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)
( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)
(-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)
27 k-points: 3 x 3 x 3 Monkhorst-Pack grid
6 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/27
1: 0.33333333 0.00000000 -0.33333333 6/27
2: 0.33333333 0.00000000 0.00000000 6/27
3: 0.33333333 0.33333333 -0.33333333 6/27
4: 0.33333333 0.33333333 0.00000000 6/27
5: 0.33333333 0.33333333 0.33333333 2/27
Wave functions: Plane wave expansion
Cutoff energy: 300.000 eV
Number of coefficients (min, max): 760, 787
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 18*18*18 grid
Fine grid: 36*36*36 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 36*36*36 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 200.70 MiB
Calculator: 5.13 MiB
Density: 2.42 MiB
Arrays: 1.16 MiB
Localized functions: 0.81 MiB
Mixer: 0.44 MiB
Hamiltonian: 0.77 MiB
Arrays: 0.76 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.02 MiB
Wavefunctions: 1.94 MiB
Arrays psit_nG: 0.86 MiB
Eigensolver: 0.23 MiB
Projections: 0.06 MiB
Projectors: 0.50 MiB
PW-descriptor: 0.29 MiB
Total number of cores used: 1
OpenMP threads: 16
Number of atoms: 4
Number of atomic orbitals: 16
Number of bands in calculation: 12
Number of valence electrons: 12
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
12 bands from LCAO basis set
Al
Al
Al
Al
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
1 Al 0.198128 2.119212 2.119212 ( 0.0000, 0.0000, 0.0000)
2 Al 2.119212 0.198128 2.119212 ( 0.0000, 0.0000, 0.0000)
3 Al 2.119212 2.119212 0.198128 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.040296 0.198128 0.198128 18 0.2229
2. axis: yes 0.198128 4.040296 0.198128 18 0.2229
3. axis: yes 0.198128 0.198128 4.040296 18 0.2229
Lengths: 4.050000 4.050000 4.050000
Angles: 84.260830 84.260830 84.260830
Effective grid spacing dv^(1/3) = 0.2239
iter time total log10-change:
energy eigst dens
iter: 1 22:48:45 -14.617275
iter: 2 22:48:51 -14.621858 -2.58 -0.92
iter: 3 22:48:56 -14.622996c -2.48 -0.93
iter: 4 22:49:02 -14.611982 -3.79 -1.34
iter: 5 22:49:07 -14.612650 -5.20 -1.90
iter: 6 22:49:13 -14.613003c -4.86 -2.02
iter: 7 22:49:18 -14.613004c -6.47 -3.00
iter: 8 22:49:24 -14.613019c -6.42 -3.07
iter: 9 22:49:30 -14.613019c -8.00c -3.70
iter: 10 22:49:36 -14.613019c -9.07c -3.97
iter: 11 22:49:42 -14.613019c -8.48c -4.06c
Converged after 11 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -26413.693060)
Kinetic: +20.022062
Potential: -11.287530
External: +0.000000
XC: -23.298354
Entropy (-ST): -0.033644
Local: -0.032376
SIC: +0.000000
--------------------------
Free energy: -14.629841
Extrapolated: -14.613019
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 4 5.69327 2.00000
0 5 5.69327 2.00000
0 6 5.69327 2.00000
0 7 11.44751 0.00000
1 4 6.31998 1.99994
1 5 7.72451 0.05504
1 6 7.72451 0.05504
1 7 8.02631 0.00276
Fermi level: 7.36802
No gap
{'energy': {'s_e_0': -14.93666639635226,
's_01_e_m0_05000': -14.509157650657773,
's_01_e_m0_02500': -14.841982287128575,
's_01_e_0_02500': -14.86185138418095,
's_01_e_0_05000': -14.667794842757818,
's_08_e_m0_05000': -14.761984598633523,
's_08_e_m0_02500': -14.915410384618987,
's_08_e_0_02500': -14.906256779085401,
's_08_e_0_05000': -14.792358225770455,
's_23_e_m0_05000': -14.276020694675015,
's_23_e_m0_02500': -14.82856618062893,
's_23_e_0_02500': -14.919070455416568,
's_23_e_0_05000': -14.613019415010102}}
The atomistic structures are evaluated with the evaluate_with_ase() function, which returns the result_dict. This
result_dict in analogy to the task_dict contains the same keys as well as the energies calculated with the
GPAW simulation code. Finally, the result_dict is provided as an input to the
analyse_structures() function to calculate the corresponding elastic constants:
elastic_dict = workflow.analyse_structures(output_dict=result_dict)
elastic_dict
{'elastic_matrix': array([[98.43569593, 63.17413032, 63.17413032, 0. , 0. ,
0. ],
[63.17413032, 98.43569593, 63.17413032, 0. , 0. ,
0. ],
[63.17413032, 63.17413032, 98.43569593, 0. , 0. ,
0. ],
[ 0. , 0. , 0. , 84.66136139, 0. ,
0. ],
[ 0. , 0. , 0. , 0. , 84.66136139,
0. ],
[ 0. , 0. , 0. , 0. , 0. ,
84.66136139]]),
'elastic_matrix_inverse': array([[ 0.02038923, -0.00797026, -0.00797026, 0. , 0. ,
0. ],
[-0.00797026, 0.02038923, -0.00797026, 0. , 0. ,
0. ],
[-0.00797026, -0.00797026, 0.02038923, 0. , 0. ,
0. ],
[ 0. , 0. , 0. , 0.01181176, 0. ,
0. ],
[ 0. , 0. , 0. , 0. , 0.01181176,
0. ],
[ 0. , 0. , 0. , 0. , 0. ,
0.01181176]]),
'bulkmodul_voigt': 74.92798552184198,
'bulkmodul_reuss': 74.92798552184202,
'bulkmodul_hill': 74.927985521842,
'shearmodul_voigt': 57.84912995743317,
'shearmodul_reuss': 33.58561744891993,
'shearmodul_hill': 45.71737370317655,
'youngsmodul_voigt': 138.02583917911684,
'youngsmodul_reuss': 87.65940807073069,
'youngsmodul_hill': 113.97206957810407,
'poissonsratio_voigt': 0.19298111553864067,
'poissonsratio_reuss': 0.3050140912855198,
'poissonsratio_hill': 0.24648531123065173,
'AVR': 26.536424277175126,
'elastic_matrix_eigval': EigResult(eigenvalues=array([ 35.26156561, 224.78395657, 35.26156561, 84.66136139,
84.66136139, 84.66136139]), eigenvectors=array([[-0.81649658, 0.57735027, 0.40373959, 0. , 0. ,
0. ],
[ 0.40824829, 0.57735027, -0.81648004, 0. , 0. ,
0. ],
[ 0.40824829, 0.57735027, 0.41274045, 0. , 0. ,
0. ],
[ 0. , 0. , 0. , 1. , 0. ,
0. ],
[ 0. , 0. , 0. , 0. , 1. ,
0. ],
[ 0. , 0. , 0. , 0. , 0. ,
1. ]]))}
The bulk modulus calculated from the elastic constants C11 and C12 based on a strain of +/- 5% is calculated with
the GPAW simulation code to be 74.9GPa. This differs from the bulk modulus calculated
from the Equation of State above by 2.6GPa. In comparison to the experimental bulk modulus for Aluminium which is
reported to be 76GPa the calculation based on the elastic constants
seem to be more precise, still this is more likely related to error cancellation. In general elastic properties calculated
from density functional theory are expected to have errors of about 5-10% unless carefully converged.