{ "cells": [ { "cell_type": "markdown", "id": "cfa4e782-0e68-4a51-8d57-cb0eccf8e8bb", "metadata": {}, "source": [ "# Elastic Properties\n", "Calculate the bulk modulus for Aluminium using the [GPAW](https://wiki.fysik.dtu.dk/gpaw/) DFT code:" ] }, { "cell_type": "markdown", "id": "81c7f93c-1539-46db-8917-34a5c3b05744", "metadata": {}, "source": [ "# Equation of State \n", "One way to calculate the bulk modulus is using the Equation of State to calculate the equilibrium properties:" ] }, { "cell_type": "code", "execution_count": 1, "id": "7e5c6f17-3774-4b3b-915c-8b0611ec0497", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'calc_energy': OrderedDict([(0.95,\n", " Atoms(symbols='Al4', pbc=True, cell=[3.9813426685908118, 3.9813426685908118, 3.9813426685908118])),\n", " (0.96,\n", " Atoms(symbols='Al4', pbc=True, cell=[3.9952635604153612, 3.9952635604153612, 3.9952635604153612])),\n", " (0.97,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.009088111958974, 4.009088111958974, 4.009088111958974])),\n", " (0.98,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.022817972936038, 4.022817972936038, 4.022817972936038])),\n", " (0.99,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.036454748321015, 4.036454748321015, 4.036454748321015])),\n", " (1.0, Atoms(symbols='Al4', pbc=True, cell=[4.05, 4.05, 4.05])),\n", " (1.01,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.063455248345461, 4.063455248345461, 4.063455248345461])),\n", " (1.02,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.076821973718458, 4.076821973718458, 4.076821973718458])),\n", " (1.03,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.0901016179023415, 4.0901016179023415, 4.0901016179023415])),\n", " (1.04,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.1032955854717175, 4.1032955854717175, 4.1032955854717175])),\n", " (1.05,\n", " Atoms(symbols='Al4', pbc=True, cell=[4.1164052451001565, 4.1164052451001565, 4.1164052451001565]))])}" ] }, "execution_count": 1, "metadata": {}, "output_type": "execute_result" } ], "source": [ "from ase.build import bulk\n", "from atomistics.calculators.ase import evaluate_with_ase\n", "from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow\n", "from gpaw import GPAW, PW\n", "\n", "workflow = EnergyVolumeCurveWorkflow(\n", " structure=bulk(\"Al\", a=4.05, cubic=True),\n", " num_points=11,\n", " fit_type='polynomial',\n", " fit_order=3,\n", " vol_range=0.05,\n", " axes=['x', 'y', 'z'],\n", " strains=None,\n", ")\n", "task_dict = workflow.generate_structures()\n", "task_dict" ] }, { "cell_type": "markdown", "id": "2c128729-f9b0-4b91-9995-3403f2887602", "metadata": {}, "source": [ "In the first step the `EnergyVolumeCurveWorkflow` object is initialized including all the parameters to generate\n", "the strained structures and afterwards fit the resulting energy volume curve. This allows the user to see all relevant\n", "parameters at one place. After the initialization the function `generate_structures()` is called without any\n", "additional parameters. This function returns the task dictionary `task_dict` which includes the tasks which should\n", "be executed by the calculator. In this case the task is to calculate the energy `calc_energy` of the eleven generated \n", "structures. Each structure is labeled by the ratio of compression or elongation. In the second step the `task_dict` \n", "is evaluated with the [GPAW](https://wiki.fysik.dtu.dk/gpaw/) simulation code using the `evaluate_with_ase()` function:" ] }, { "cell_type": "code", "execution_count": 2, "id": "374b84ab-1471-481a-ae2a-f04cca2bf331", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\n", " ___ ___ ___ _ _ _ \n", " | | |_ | | | | \n", " | | | | | . | | | | \n", " |__ | _|___|_____| 23.9.1\n", " |___|_| \n", "\n", "User: janssen@cmpc06\n", "Date: Wed Nov 15 11:29:13 2023\n", "Arch: x86_64\n", "Pid: 15086\n", "CWD: /home/janssen/notebooks/2023/2023-11-15-atomistics-example\n", "Python: 3.10.13\n", "gpaw: /home/janssen/mambaforge/lib/python3.10/site-packages/gpaw\n", "_gpaw: /home/janssen/mambaforge/lib/python3.10/site-packages/\n", " _gpaw.cpython-310-x86_64-linux-gnu.so\n", "ase: /home/janssen/mambaforge/lib/python3.10/site-packages/ase (version 3.22.1)\n", "numpy: /home/janssen/mambaforge/lib/python3.10/site-packages/numpy (version 1.26.0)\n", "scipy: /home/janssen/mambaforge/lib/python3.10/site-packages/scipy (version 1.11.3)\n", "libxc: 6.2.2\n", "units: Angstrom and eV\n", "cores: 1\n", "OpenMP: True\n", "OMP_NUM_THREADS: 1\n", "\n", "Input parameters:\n", " kpts: [3 3 3]\n", " mode: {ecut: 300.0,\n", " name: pw}\n", " xc: PBE\n", "\n", "System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 729, 748\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 16*16*16 grid\n", " Fine grid: 32*32*32 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 32*32*32 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 113.78 MiB\n", " Calculator: 3.78 MiB\n", " Density: 1.91 MiB\n", " Arrays: 0.81 MiB\n", " Localized functions: 0.79 MiB\n", " Mixer: 0.31 MiB\n", " Hamiltonian: 0.55 MiB\n", " Arrays: 0.53 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.32 MiB\n", " Arrays psit_nG: 0.55 MiB\n", " Eigensolver: 0.22 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.32 MiB\n", " PW-descriptor: 0.20 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | Al | \n", " | .---------. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 1.990671 1.990671 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.990671 0.000000 1.990671 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.990671 1.990671 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 3.981343 0.000000 0.000000 16 0.2488\n", " 2. axis: yes 0.000000 3.981343 0.000000 16 0.2488\n", " 3. axis: yes 0.000000 0.000000 3.981343 16 0.2488\n", "\n", " Lengths: 3.981343 3.981343 3.981343\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2488\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:14 -14.882425\n", "iter: 2 11:29:14 -14.888515 -2.60 -0.94\n", "iter: 3 11:29:14 -14.900036 -2.44 -0.96\n", "iter: 4 11:29:14 -14.894259 -3.56 -1.21\n", "iter: 5 11:29:14 -14.894996c -5.28 -2.02\n", "iter: 6 11:29:14 -14.895377c -4.42 -2.09\n", "iter: 7 11:29:15 -14.895377c -6.24 -3.62\n", "iter: 8 11:29:15 -14.895377c -8.01c -3.81\n", "iter: 9 11:29:15 -14.895378c -8.43c -3.83\n", "iter: 10 11:29:15 -14.895378c -10.06c -4.52c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +21.064728\n", "Potential: -11.809468\n", "External: +0.000000\n", "XC: -24.083645\n", "Entropy (-ST): -0.066076\n", "Local: -0.033954\n", "--------------------------\n", "Free energy: -14.928416\n", "Extrapolated: -14.895378\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.98391 2.00000\n", " 0 5 5.98391 2.00000\n", " 0 6 5.98391 2.00000\n", " 0 7 13.41407 0.00000\n", "\n", " 1 4 6.93763 1.99987\n", " 1 5 6.93763 1.99987\n", " 1 6 8.35072 0.02220\n", " 1 7 8.35072 0.02220\n", "\n", "\n", "Fermi level: 7.90175\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 739, 767\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 16*16*16 grid\n", " Fine grid: 32*32*32 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 32*32*32 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 129.91 MiB\n", " Calculator: 3.82 MiB\n", " Density: 1.92 MiB\n", " Arrays: 0.81 MiB\n", " Localized functions: 0.80 MiB\n", " Mixer: 0.31 MiB\n", " Hamiltonian: 0.55 MiB\n", " Arrays: 0.53 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.35 MiB\n", " Arrays psit_nG: 0.56 MiB\n", " Eigensolver: 0.22 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.32 MiB\n", " PW-descriptor: 0.20 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 1.997632 1.997632 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.997632 0.000000 1.997632 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.997632 1.997632 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 3.995264 0.000000 0.000000 16 0.2497\n", " 2. axis: yes 0.000000 3.995264 0.000000 16 0.2497\n", " 3. axis: yes 0.000000 0.000000 3.995264 16 0.2497\n", "\n", " Lengths: 3.995264 3.995264 3.995264\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2497\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:15 -14.901011\n", "iter: 2 11:29:15 -14.906870 -2.60 -0.94\n", "iter: 3 11:29:16 -14.916095 -2.47 -0.96\n", "iter: 4 11:29:16 -14.909770 -3.60 -1.22\n", "iter: 5 11:29:16 -14.910476 -5.19 -2.03\n", "iter: 6 11:29:16 -14.910818c -4.39 -2.08\n", "iter: 7 11:29:16 -14.910819c -6.19 -3.56\n", "iter: 8 11:29:16 -14.910819c -7.98c -3.81\n", "iter: 9 11:29:16 -14.910820c -8.50c -3.83\n", "iter: 10 11:29:16 -14.910820c -10.09c -4.48c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +19.609492\n", "Potential: -10.740904\n", "External: +0.000000\n", "XC: -23.714414\n", "Entropy (-ST): -0.065421\n", "Local: -0.032284\n", "--------------------------\n", "Free energy: -14.943530\n", "Extrapolated: -14.910820\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.88373 2.00000\n", " 0 5 5.88373 2.00000\n", " 0 6 5.88373 2.00000\n", " 0 7 13.25946 0.00000\n", "\n", " 1 4 6.83715 1.99985\n", " 1 5 6.83715 1.99985\n", " 1 6 8.25115 0.01891\n", " 1 7 8.25115 0.01891\n", "\n", "\n", "Fermi level: 7.78599\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 748, 767\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 130.07 MiB\n", " Calculator: 4.59 MiB\n", " Density: 2.40 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.80 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.41 MiB\n", " Arrays psit_nG: 0.56 MiB\n", " Eigensolver: 0.22 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.32 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | Al | \n", " | .---------. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.004544 2.004544 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.004544 0.000000 2.004544 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.004544 2.004544 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.009088 0.000000 0.000000 18 0.2227\n", " 2. axis: yes 0.000000 4.009088 0.000000 18 0.2227\n", " 3. axis: yes 0.000000 0.000000 4.009088 18 0.2227\n", "\n", " Lengths: 4.009088 4.009088 4.009088\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2227\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:17 -14.915469\n", "iter: 2 11:29:17 -14.921113 -2.61 -0.94\n", "iter: 3 11:29:18 -14.928129 -2.49 -0.95\n", "iter: 4 11:29:18 -14.921329 -3.65 -1.23\n", "iter: 5 11:29:18 -14.921925 -5.12 -2.04\n", "iter: 6 11:29:18 -14.922306c -4.38 -2.09\n", "iter: 7 11:29:18 -14.922307c -6.21 -3.62\n", "iter: 8 11:29:18 -14.922306c -8.03c -3.81\n", "iter: 9 11:29:18 -14.922307c -8.51c -3.81\n", "iter: 10 11:29:19 -14.922307c -10.13c -4.49c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +18.208265\n", "Potential: -9.713675\n", "External: +0.000000\n", "XC: -23.353256\n", "Entropy (-ST): -0.064736\n", "Local: -0.031272\n", "--------------------------\n", "Free energy: -14.954675\n", "Extrapolated: -14.922307\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.78499 2.00000\n", " 0 5 5.78499 2.00000\n", " 0 6 5.78499 2.00000\n", " 0 7 13.10778 0.00000\n", "\n", " 1 4 6.73786 1.99982\n", " 1 5 6.73786 1.99982\n", " 1 6 8.15344 0.01607\n", " 1 7 8.15344 0.01607\n", "\n", "\n", "Fermi level: 7.67184\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 751, 784\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 132.91 MiB\n", " Calculator: 4.62 MiB\n", " Density: 2.41 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.81 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.44 MiB\n", " Arrays psit_nG: 0.57 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.33 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.011409 2.011409 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.011409 0.000000 2.011409 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.011409 2.011409 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.022818 0.000000 0.000000 18 0.2235\n", " 2. axis: yes 0.000000 4.022818 0.000000 18 0.2235\n", " 3. axis: yes 0.000000 0.000000 4.022818 18 0.2235\n", "\n", " Lengths: 4.022818 4.022818 4.022818\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2235\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:19 -14.926405\n", "iter: 2 11:29:19 -14.931838 -2.61 -0.94\n", "iter: 3 11:29:19 -14.936753 -2.52 -0.95\n", "iter: 4 11:29:20 -14.929473 -3.69 -1.23\n", "iter: 5 11:29:20 -14.930009 -5.05 -2.04\n", "iter: 6 11:29:20 -14.930391c -4.35 -2.09\n", "iter: 7 11:29:20 -14.930392c -6.26 -3.62\n", "iter: 8 11:29:20 -14.930391c -8.07c -3.81\n", "iter: 9 11:29:20 -14.930392c -8.53c -3.79\n", "iter: 10 11:29:20 -14.930392c -10.13c -4.48c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +16.855968\n", "Potential: -8.724549\n", "External: +0.000000\n", "XC: -22.999659\n", "Entropy (-ST): -0.064031\n", "Local: -0.030137\n", "--------------------------\n", "Free energy: -14.962408\n", "Extrapolated: -14.930392\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.68763 2.00000\n", " 0 5 5.68763 2.00000\n", " 0 6 5.68763 2.00000\n", " 0 7 12.95893 0.00000\n", "\n", " 1 4 6.63963 1.99980\n", " 1 5 6.63963 1.99980\n", " 1 6 8.05750 0.01363\n", " 1 7 8.05750 0.01363\n", "\n", "\n", "Fermi level: 7.55929\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 751, 792\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 134.45 MiB\n", " Calculator: 4.64 MiB\n", " Density: 2.42 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.82 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.45 MiB\n", " Arrays psit_nG: 0.58 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.33 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.018227 2.018227 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.018227 0.000000 2.018227 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.018227 2.018227 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.036455 0.000000 0.000000 18 0.2242\n", " 2. axis: yes 0.000000 4.036455 0.000000 18 0.2242\n", " 3. axis: yes 0.000000 0.000000 4.036455 18 0.2242\n", "\n", " Lengths: 4.036455 4.036455 4.036455\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2242\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:21 -14.933780\n", "iter: 2 11:29:21 -14.939007 -2.61 -0.94\n", "iter: 3 11:29:21 -14.941916 -2.55 -0.95\n", "iter: 4 11:29:21 -14.934186 -3.72 -1.23\n", "iter: 5 11:29:21 -14.934636 -5.00 -2.05\n", "iter: 6 11:29:22 -14.935049c -4.32 -2.10\n", "iter: 7 11:29:22 -14.935048c -6.37 -3.46\n", "iter: 8 11:29:22 -14.935048c -8.13c -3.80\n", "iter: 9 11:29:22 -14.935049c -8.50c -3.76\n", "iter: 10 11:29:22 -14.935049c -10.15c -4.48c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +15.551943\n", "Potential: -7.772560\n", "External: +0.000000\n", "XC: -22.653530\n", "Entropy (-ST): -0.063320\n", "Local: -0.029241\n", "--------------------------\n", "Free energy: -14.966709\n", "Extrapolated: -14.935049\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.59162 2.00000\n", " 0 5 5.59162 2.00000\n", " 0 6 5.59162 2.00000\n", " 0 7 12.81284 0.00000\n", "\n", " 1 4 6.54249 1.99977\n", " 1 5 6.54249 1.99977\n", " 1 6 7.96330 0.01153\n", " 1 7 7.96330 0.01153\n", "\n", "\n", "Fermi level: 7.44830\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 751, 792\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 135.60 MiB\n", " Calculator: 4.66 MiB\n", " Density: 2.43 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.83 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.45 MiB\n", " Arrays psit_nG: 0.58 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.33 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.025000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.025000 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.025000 2.025000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.050000 0.000000 0.000000 18 0.2250\n", " 2. axis: yes 0.000000 4.050000 0.000000 18 0.2250\n", " 3. axis: yes 0.000000 0.000000 4.050000 18 0.2250\n", "\n", " Lengths: 4.050000 4.050000 4.050000\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2250\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:23 -14.937999\n", "iter: 2 11:29:23 -14.943025 -2.61 -0.94\n", "iter: 3 11:29:23 -14.944013 -2.57 -0.95\n", "iter: 4 11:29:23 -14.935856 -3.75 -1.24\n", "iter: 5 11:29:23 -14.936188 -4.96 -2.05\n", "iter: 6 11:29:23 -14.936670c -4.31 -2.12\n", "iter: 7 11:29:24 -14.936666c -6.58 -3.23\n", "iter: 8 11:29:24 -14.936665c -8.27c -3.81\n", "iter: 9 11:29:24 -14.936666c -8.42c -3.71\n", "iter: 10 11:29:24 -14.936666c -10.18c -4.51c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +14.292126\n", "Potential: -6.854900\n", "External: +0.000000\n", "XC: -22.314456\n", "Entropy (-ST): -0.062606\n", "Local: -0.028133\n", "--------------------------\n", "Free energy: -14.967970\n", "Extrapolated: -14.936666\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.49693 2.00000\n", " 0 5 5.49693 2.00000\n", " 0 6 5.49693 2.00000\n", " 0 7 12.66943 0.00000\n", "\n", " 1 4 6.44637 1.99973\n", " 1 5 6.44637 1.99973\n", " 1 6 7.87077 0.00975\n", " 1 7 7.87077 0.00975\n", "\n", "\n", "Fermi level: 7.33890\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 751, 796\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 137.12 MiB\n", " Calculator: 4.66 MiB\n", " Density: 2.44 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.83 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.46 MiB\n", " Arrays psit_nG: 0.58 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.33 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.031728 2.031728 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.031728 0.000000 2.031728 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.031728 2.031728 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.063455 0.000000 0.000000 18 0.2257\n", " 2. axis: yes 0.000000 4.063455 0.000000 18 0.2257\n", " 3. axis: yes 0.000000 0.000000 4.063455 18 0.2257\n", "\n", " Lengths: 4.063455 4.063455 4.063455\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2257\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:24 -14.939033\n", "iter: 2 11:29:25 -14.943862 -2.61 -0.94\n", "iter: 3 11:29:25 -14.943014c -2.60 -0.95\n", "iter: 4 11:29:25 -14.934451 -3.78 -1.24\n", "iter: 5 11:29:25 -14.934640 -4.97 -2.06\n", "iter: 6 11:29:25 -14.935221c -4.32 -2.15\n", "iter: 7 11:29:25 -14.935212c -6.84 -3.06\n", "iter: 8 11:29:26 -14.935212c -8.42c -3.80\n", "iter: 9 11:29:26 -14.935213c -8.20c -3.64\n", "iter: 10 11:29:26 -14.935213c -9.82c -4.52c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +13.077726\n", "Potential: -5.972581\n", "External: +0.000000\n", "XC: -21.982427\n", "Entropy (-ST): -0.061895\n", "Local: -0.026983\n", "--------------------------\n", "Free energy: -14.966160\n", "Extrapolated: -14.935213\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.40354 2.00000\n", " 0 5 5.40354 2.00000\n", " 0 6 5.40354 2.00000\n", " 0 7 12.52862 0.00000\n", "\n", " 1 4 6.35125 1.99970\n", " 1 5 6.35125 1.99970\n", " 1 6 7.77989 0.00823\n", " 1 7 7.77989 0.00823\n", "\n", "\n", "Fermi level: 7.23099\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 796, 807\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 138.80 MiB\n", " Calculator: 4.69 MiB\n", " Density: 2.45 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.84 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.47 MiB\n", " Arrays psit_nG: 0.59 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.34 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " |Al| | \n", " | .---------. \n", " | / Al / \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.038411 2.038411 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.038411 0.000000 2.038411 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.038411 2.038411 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.076822 0.000000 0.000000 18 0.2265\n", " 2. axis: yes 0.000000 4.076822 0.000000 18 0.2265\n", " 3. axis: yes 0.000000 0.000000 4.076822 18 0.2265\n", "\n", " Lengths: 4.076822 4.076822 4.076822\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2265\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:26 -14.937251\n", "iter: 2 11:29:26 -14.941885 -2.62 -0.94\n", "iter: 3 11:29:27 -14.939271c -2.62 -0.95\n", "iter: 4 11:29:27 -14.930329 -3.80 -1.24\n", "iter: 5 11:29:27 -14.930379 -5.05 -2.06\n", "iter: 6 11:29:27 -14.931060c -4.36 -2.16\n", "iter: 7 11:29:27 -14.931044c -6.85 -2.92\n", "iter: 8 11:29:27 -14.931044c -8.18c -3.78\n", "iter: 9 11:29:27 -14.931045c -7.93c -3.57\n", "iter: 10 11:29:28 -14.931045c -9.45c -4.64c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +11.900238\n", "Potential: -5.117966\n", "External: +0.000000\n", "XC: -21.656807\n", "Entropy (-ST): -0.061203\n", "Local: -0.025909\n", "--------------------------\n", "Free energy: -14.961646\n", "Extrapolated: -14.931045\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.31128 2.00000\n", " 0 5 5.31128 2.00000\n", " 0 6 5.31128 2.00000\n", " 0 7 12.39031 0.00000\n", "\n", " 1 4 6.25708 1.99966\n", " 1 5 6.25708 1.99966\n", " 1 6 7.69059 0.00695\n", " 1 7 7.69059 0.00695\n", "\n", "\n", "Fermi level: 7.12468\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 799, 814\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 138.80 MiB\n", " Calculator: 4.71 MiB\n", " Density: 2.46 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.85 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.48 MiB\n", " Arrays psit_nG: 0.60 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.34 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " |Al| | \n", " | .---------. \n", " | / Al / \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.045051 2.045051 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.045051 0.000000 2.045051 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.045051 2.045051 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.090102 0.000000 0.000000 18 0.2272\n", " 2. axis: yes 0.000000 4.090102 0.000000 18 0.2272\n", " 3. axis: yes 0.000000 0.000000 4.090102 18 0.2272\n", "\n", " Lengths: 4.090102 4.090102 4.090102\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2272\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:28 -14.932645\n", "iter: 2 11:29:28 -14.937089 -2.62 -0.94\n", "iter: 3 11:29:28 -14.932789c -2.65 -0.95\n", "iter: 4 11:29:29 -14.923493 -3.82 -1.25\n", "iter: 5 11:29:29 -14.923447 -5.23 -2.07\n", "iter: 6 11:29:29 -14.924190c -4.40 -2.16\n", "iter: 7 11:29:29 -14.924165c -6.57 -2.79\n", "iter: 8 11:29:29 -14.924165c -7.67c -3.77\n", "iter: 9 11:29:29 -14.924165c -7.77c -3.50\n", "iter: 10 11:29:29 -14.924165c -9.28c -4.80c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +10.761960\n", "Potential: -4.293213\n", "External: +0.000000\n", "XC: -21.337659\n", "Entropy (-ST): -0.060526\n", "Local: -0.024991\n", "--------------------------\n", "Free energy: -14.954428\n", "Extrapolated: -14.924165\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.22036 2.00000\n", " 0 5 5.22036 2.00000\n", " 0 6 5.22036 2.00000\n", " 0 7 12.25448 0.00000\n", "\n", " 1 4 6.16384 1.99962\n", " 1 5 6.16384 1.99962\n", " 1 6 7.60284 0.00585\n", " 1 7 7.60284 0.00585\n", "\n", "\n", "Fermi level: 7.01977\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 799, 824\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 138.80 MiB\n", " Calculator: 4.73 MiB\n", " Density: 2.46 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.86 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.50 MiB\n", " Arrays psit_nG: 0.60 MiB\n", " Eigensolver: 0.24 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.35 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " |Al| | \n", " | .---------. \n", " | / Al / \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.051648 2.051648 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.051648 0.000000 2.051648 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.051648 2.051648 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.103296 0.000000 0.000000 18 0.2280\n", " 2. axis: yes 0.000000 4.103296 0.000000 18 0.2280\n", " 3. axis: yes 0.000000 0.000000 4.103296 18 0.2280\n", "\n", " Lengths: 4.103296 4.103296 4.103296\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2280\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:30 -14.925350\n", "iter: 2 11:29:30 -14.929610 -2.62 -0.94\n", "iter: 3 11:29:30 -14.923699c -2.67 -0.95\n", "iter: 4 11:29:30 -14.914071 -3.84 -1.25\n", "iter: 5 11:29:30 -14.913995 -5.39 -2.07\n", "iter: 6 11:29:31 -14.914744c -4.46 -2.14\n", "iter: 7 11:29:31 -14.914703c -6.23 -2.67\n", "iter: 8 11:29:31 -14.914703c -7.29 -3.73\n", "iter: 9 11:29:31 -14.914704c -7.61c -3.42\n", "iter: 10 11:29:31 -14.914704c -9.08c -4.77c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +9.664679\n", "Potential: -3.500677\n", "External: +0.000000\n", "XC: -21.025036\n", "Entropy (-ST): -0.059878\n", "Local: -0.023731\n", "--------------------------\n", "Free energy: -14.944642\n", "Extrapolated: -14.914704\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.13063 2.00000\n", " 0 5 5.13063 2.00000\n", " 0 6 5.13063 2.00000\n", " 0 7 12.12106 0.00000\n", "\n", " 1 4 6.07144 1.99957\n", " 1 5 6.07144 1.99957\n", " 1 6 7.51659 0.00494\n", " 1 7 7.51659 0.00494\n", "\n", "\n", "Fermi level: 6.91650\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 799, 824\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 138.80 MiB\n", " Calculator: 4.75 MiB\n", " Density: 2.48 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.88 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.50 MiB\n", " Arrays psit_nG: 0.60 MiB\n", " Eigensolver: 0.24 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.35 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " | Al | \n", " | .---------. \n", " | / All / \n", " |/ / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.058203 2.058203 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.058203 0.000000 2.058203 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.058203 2.058203 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.116405 0.000000 0.000000 18 0.2287\n", " 2. axis: yes 0.000000 4.116405 0.000000 18 0.2287\n", " 3. axis: yes 0.000000 0.000000 4.116405 18 0.2287\n", "\n", " Lengths: 4.116405 4.116405 4.116405\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2287\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:32 -14.915473\n", "iter: 2 11:29:32 -14.919556 -2.62 -0.94\n", "iter: 3 11:29:32 -14.912114 -2.70 -0.95\n", "iter: 4 11:29:32 -14.902180 -3.86 -1.25\n", "iter: 5 11:29:32 -14.902124 -5.50 -2.07\n", "iter: 6 11:29:32 -14.902858c -4.47 -2.11\n", "iter: 7 11:29:33 -14.902774c -5.84 -2.51\n", "iter: 8 11:29:33 -14.902775c -6.88 -3.71\n", "iter: 9 11:29:33 -14.902775c -7.36 -3.30\n", "iter: 10 11:29:33 -14.902775c -8.69c -4.59c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +8.611038\n", "Potential: -2.741920\n", "External: +0.000000\n", "XC: -20.719117\n", "Entropy (-ST): -0.059259\n", "Local: -0.023145\n", "--------------------------\n", "Free energy: -14.932404\n", "Extrapolated: -14.902775\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.04210 2.00000\n", " 0 5 5.04210 2.00000\n", " 0 6 5.04210 2.00000\n", " 0 7 11.98998 0.00000\n", "\n", " 1 4 5.97999 1.99953\n", " 1 5 5.97999 1.99953\n", " 1 6 7.43183 0.00417\n", " 1 7 7.43183 0.00417\n", "\n", "\n", "Fermi level: 6.81475\n", "\n", "No gap\n" ] }, { "data": { "text/plain": [ "{'energy': {0.95: -14.895378072823371,\n", " 0.96: -14.910819737657517,\n", " 0.97: -14.922307241120716,\n", " 0.98: -14.930392279319857,\n", " 0.99: -14.935048569966273,\n", " 1.0: -14.93666639636423,\n", " 1.01: -14.935212782128978,\n", " 1.02: -14.931045138840679,\n", " 1.03: -14.924165445707086,\n", " 1.04: -14.914703574004657,\n", " 1.05: -14.902774559133963}}" ] }, "execution_count": 2, "metadata": {}, "output_type": "execute_result" } ], "source": [ "result_dict = evaluate_with_ase(\n", " task_dict=task_dict,\n", " ase_calculator=GPAW(\n", " xc=\"PBE\",\n", " mode=PW(300),\n", " kpts=(3, 3, 3)\n", " )\n", ")\n", "result_dict" ] }, { "cell_type": "markdown", "id": "61113aa0-8b91-4867-bee2-47b5b7d72a0d", "metadata": {}, "source": [ "In analogy to the `task_dict` which defines the tasks to be executed by the simulation code the `result_dict` summarizes \n", "the results of the calculations. In this case the energies calculated for the specific strains. By ordering both the \n", "`task_dict` and the `result_dict` with the same labels, the `EnergyVolumeCurveWorkflow` object is able to match the \n", "calculation results to the corresponding structure. Finally, in the third step the `analyse_structures()` function takes\n", "the `result_dict` as an input and fits the Equation of State with the fitting parameters defined in the first step:" ] }, { "cell_type": "code", "execution_count": 3, "id": "54b0d2c8-f8c7-4b9a-85c9-303a04976dfc", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'poly_fit': array([-9.30297838e-05, 2.19434659e-02, -1.68388816e+00, 2.73605421e+01]),\n", " 'fit_type': 'polynomial',\n", " 'fit_order': 3,\n", " 'volume_eq': 66.44252286136938,\n", " 'energy_eq': -14.936703222046024,\n", " 'bulkmodul_eq': 72.38919826515837,\n", " 'b_prime_eq': 4.453836548660183,\n", " 'least_square_error': 4.432974524482514e-09,\n", " 'volume': [63.10861874999998,\n", " 63.77291999999998,\n", " 64.43722124999998,\n", " 65.1015225,\n", " 65.76582375000004,\n", " 66.43012500000002,\n", " 67.09442624999994,\n", " 67.75872750000002,\n", " 68.42302874999999,\n", " 69.08732999999997,\n", " 69.75163125000002],\n", " 'energy': [-14.895378072823371,\n", " -14.910819737657517,\n", " -14.922307241120716,\n", " -14.930392279319857,\n", " -14.935048569966273,\n", " -14.93666639636423,\n", " -14.935212782128978,\n", " -14.931045138840679,\n", " -14.924165445707086,\n", " -14.914703574004657,\n", " -14.902774559133963]}" ] }, "execution_count": 3, "metadata": {}, "output_type": "execute_result" } ], "source": [ "fit_dict = workflow.analyse_structures(output_dict=result_dict)\n", "fit_dict" ] }, { "cell_type": "markdown", "id": "4c7eeb29-2d1f-44c2-8fcb-09be2bd5f717", "metadata": {}, "source": [ "The bulk modulus for Aluminium is calculated using the [GPAW](https://wiki.fysik.dtu.dk/gpaw/) simulation code by fitting\n", "the Equation of State with a third order polynomial over a volume range of +/-5% to be 72.3GPa. " ] }, { "cell_type": "markdown", "id": "39b116c1-65fb-4c8b-a80e-b8f331012849", "metadata": {}, "source": [ "## Elastic Matrix\n", "An alternative approach to calculate the bulk modulus is based on the relation `B = (1/3) (C11 + 2 C12 )`. The bulk\n", "modulus can be calculated based on the sum of the first elastic constant `C11` and twice the second elastic constant `C12`\n", "divided by there. " ] }, { "cell_type": "code", "execution_count": 4, "id": "19aae7eb-7fa2-4cb0-b109-d2bad7aedc39", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'calc_energy': OrderedDict([('s_e_0',\n", " Atoms(symbols='Al4', pbc=True, cell=[4.05, 4.05, 4.05])),\n", " ('s_01_e_m0_05000',\n", " Atoms(symbols='Al4', pbc=True, cell=[3.8421673571095107, 3.8421673571095107, 3.8421673571095107])),\n", " ('s_01_e_m0_02500',\n", " Atoms(symbols='Al4', pbc=True, cell=[3.94745170964797, 3.94745170964797, 3.94745170964797])),\n", " ('s_01_e_0_02500',\n", " Atoms(symbols='Al4', pbc=True, cell=[4.150015060213919, 4.150015060213919, 4.150015060213919])),\n", " ('s_01_e_0_05000',\n", " Atoms(symbols='Al4', pbc=True, cell=[4.247675835085893, 4.247675835085893, 4.247675835085893])),\n", " ('s_08_e_m0_05000',\n", " Atoms(symbols='Al4', pbc=True, cell=[3.8421673571095107, 3.8421673571095107, 4.05])),\n", " ('s_08_e_m0_02500',\n", " Atoms(symbols='Al4', pbc=True, cell=[3.94745170964797, 3.94745170964797, 4.05])),\n", " ('s_08_e_0_02500',\n", " Atoms(symbols='Al4', pbc=True, cell=[4.150015060213919, 4.150015060213919, 4.05])),\n", " ('s_08_e_0_05000',\n", " Atoms(symbols='Al4', pbc=True, cell=[4.247675835085893, 4.247675835085893, 4.05])),\n", " ('s_23_e_m0_05000',\n", " Atoms(symbols='Al4', pbc=True, cell=[[4.039260597921188, -0.2084152371679185, -0.2084152371679185], [-0.2084152371679185, 4.039260597921188, -0.2084152371679185], [-0.2084152371679185, -0.2084152371679185, 4.039260597921188]])),\n", " ('s_23_e_m0_02500',\n", " Atoms(symbols='Al4', pbc=True, cell=[[4.047399159178924, -0.1026159010347065, -0.1026159010347065], [-0.1026159010347065, 4.047399159178924, -0.1026159010347065], [-0.1026159010347065, -0.1026159010347065, 4.047399159178924]])),\n", " ('s_23_e_0_02500',\n", " Atoms(symbols='Al4', pbc=True, cell=[[4.047526418127057, 0.1000747084794181, 0.1000747084794181], [0.1000747084794181, 4.047526418127057, 0.1000747084794181], [0.1000747084794181, 0.1000747084794181, 4.047526418127057]])),\n", " ('s_23_e_0_05000',\n", " Atoms(symbols='Al4', pbc=True, cell=[[4.0402958099962145, 0.19812845289162093, 0.19812845289162093], [0.19812845289162093, 4.0402958099962145, 0.19812845289162093], [0.19812845289162093, 0.19812845289162093, 4.0402958099962145]]))])}" ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ "from ase.build import bulk\n", "from atomistics.calculators.ase import evaluate_with_ase\n", "from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow\n", "from gpaw import GPAW, PW\n", "\n", "workflow = ElasticMatrixWorkflow(\n", " structure=bulk(\"Al\", a=4.05, cubic=True),\n", " num_of_point=5,\n", " eps_range=0.05,\n", " sqrt_eta=True,\n", " fit_order=2\n", ")\n", "task_dict = workflow.generate_structures()\n", "task_dict" ] }, { "cell_type": "markdown", "id": "98d423dc-db2e-4b3d-a336-031d48e3098d", "metadata": {}, "source": [ "In analogy to the example with the `EnergyVolumeCurveWorkflow` above, the `ElasticMatrixWorkflow` is initialized with all\n", "the parameters required to generate the atomistic structures and afterwards fit the resulting energies. By calling the\n", "`generate_structures()` function the task dictionary `task_dict` is generated. The task dictionary specifies that the \n", "energy should be calculated for a total of thirteen structures with different displacements. In the second step the \n", "structures are again evaluated with the [GPAW](https://wiki.fysik.dtu.dk/gpaw/) simulation code: " ] }, { "cell_type": "code", "execution_count": 5, "id": "6f603915-171c-4458-b67f-81670f64686c", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\n", " ___ ___ ___ _ _ _ \n", " | | |_ | | | | \n", " | | | | | . | | | | \n", " |__ | _|___|_____| 23.9.1\n", " |___|_| \n", "\n", "User: janssen@cmpc06\n", "Date: Wed Nov 15 11:29:33 2023\n", "Arch: x86_64\n", "Pid: 15086\n", "CWD: /home/janssen/notebooks/2023/2023-11-15-atomistics-example\n", "Python: 3.10.13\n", "gpaw: /home/janssen/mambaforge/lib/python3.10/site-packages/gpaw\n", "_gpaw: /home/janssen/mambaforge/lib/python3.10/site-packages/\n", " _gpaw.cpython-310-x86_64-linux-gnu.so\n", "ase: /home/janssen/mambaforge/lib/python3.10/site-packages/ase (version 3.22.1)\n", "numpy: /home/janssen/mambaforge/lib/python3.10/site-packages/numpy (version 1.26.0)\n", "scipy: /home/janssen/mambaforge/lib/python3.10/site-packages/scipy (version 1.11.3)\n", "libxc: 6.2.2\n", "units: Angstrom and eV\n", "cores: 1\n", "OpenMP: True\n", "OMP_NUM_THREADS: 1\n", "\n", "Input parameters:\n", " kpts: [3 3 3]\n", " mode: {ecut: 300.0,\n", " name: pw}\n", " xc: PBE\n", "\n", "System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 751, 792\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 140.25 MiB\n", " Calculator: 4.66 MiB\n", " Density: 2.43 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.83 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.45 MiB\n", " Arrays psit_nG: 0.58 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.33 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.025000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.025000 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.025000 2.025000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.050000 0.000000 0.000000 18 0.2250\n", " 2. axis: yes 0.000000 4.050000 0.000000 18 0.2250\n", " 3. axis: yes 0.000000 0.000000 4.050000 18 0.2250\n", "\n", " Lengths: 4.050000 4.050000 4.050000\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2250\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:34 -14.937999\n", "iter: 2 11:29:34 -14.943025 -2.61 -0.94\n", "iter: 3 11:29:34 -14.944013 -2.57 -0.95\n", "iter: 4 11:29:34 -14.935856 -3.75 -1.24\n", "iter: 5 11:29:34 -14.936188 -4.96 -2.05\n", "iter: 6 11:29:34 -14.936670c -4.31 -2.12\n", "iter: 7 11:29:34 -14.936666c -6.58 -3.23\n", "iter: 8 11:29:35 -14.936665c -8.27c -3.81\n", "iter: 9 11:29:35 -14.936666c -8.42c -3.71\n", "iter: 10 11:29:35 -14.936666c -10.18c -4.51c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +14.292126\n", "Potential: -6.854900\n", "External: +0.000000\n", "XC: -22.314456\n", "Entropy (-ST): -0.062606\n", "Local: -0.028133\n", "--------------------------\n", "Free energy: -14.967970\n", "Extrapolated: -14.936666\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.49693 2.00000\n", " 0 5 5.49693 2.00000\n", " 0 6 5.49693 2.00000\n", " 0 7 12.66943 0.00000\n", "\n", " 1 4 6.44637 1.99973\n", " 1 5 6.44637 1.99973\n", " 1 6 7.87077 0.00975\n", " 1 7 7.87077 0.00975\n", "\n", "\n", "Fermi level: 7.33890\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 658, 691\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 16*16*16 grid\n", " Fine grid: 32*32*32 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 32*32*32 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 143.85 MiB\n", " Calculator: 3.61 MiB\n", " Density: 1.84 MiB\n", " Arrays: 0.81 MiB\n", " Localized functions: 0.71 MiB\n", " Mixer: 0.31 MiB\n", " Hamiltonian: 0.55 MiB\n", " Arrays: 0.53 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.01 MiB\n", " Wavefunctions: 1.23 MiB\n", " Arrays psit_nG: 0.51 MiB\n", " Eigensolver: 0.20 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.29 MiB\n", " PW-descriptor: 0.20 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .--------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .-Al-----. \n", " |/ Al / \n", " Al-------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 1.921084 1.921084 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.921084 0.000000 1.921084 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.921084 1.921084 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 3.842167 0.000000 0.000000 16 0.2401\n", " 2. axis: yes 0.000000 3.842167 0.000000 16 0.2401\n", " 3. axis: yes 0.000000 0.000000 3.842167 16 0.2401\n", "\n", " Lengths: 3.842167 3.842167 3.842167\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2401\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:35 -14.458328\n", "iter: 2 11:29:36 -14.467077 -2.57 -0.94\n", "iter: 3 11:29:36 -14.505006 -2.15 -0.96\n", "iter: 4 11:29:36 -14.507040 -3.05 -1.16\n", "iter: 5 11:29:36 -14.508034c -5.81 -1.94\n", "iter: 6 11:29:36 -14.509159c -4.57 -2.12\n", "iter: 7 11:29:36 -14.509154c -6.78 -2.83\n", "iter: 8 11:29:36 -14.509155c -8.99c -3.51\n", "iter: 9 11:29:36 -14.509158c -7.43c -3.62\n", "iter: 10 11:29:36 -14.509158c -9.08c -4.97c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +38.117828\n", "Potential: -24.459808\n", "External: +0.000000\n", "XC: -28.083947\n", "Entropy (-ST): -0.069078\n", "Local: -0.048692\n", "--------------------------\n", "Free energy: -14.543697\n", "Extrapolated: -14.509158\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 7.02831 2.00000\n", " 0 5 7.02831 2.00000\n", " 0 6 7.02831 2.00000\n", " 0 7 15.06935 0.00000\n", "\n", " 1 4 7.97110 1.99998\n", " 1 5 7.97110 1.99998\n", " 1 6 9.41360 0.08491\n", " 1 7 9.41360 0.08491\n", "\n", "\n", "Fermi level: 9.10201\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 717, 739\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 16*16*16 grid\n", " Fine grid: 32*32*32 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 32*32*32 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 144.05 MiB\n", " Calculator: 3.74 MiB\n", " Density: 1.89 MiB\n", " Arrays: 0.81 MiB\n", " Localized functions: 0.77 MiB\n", " Mixer: 0.31 MiB\n", " Hamiltonian: 0.55 MiB\n", " Arrays: 0.53 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.31 MiB\n", " Arrays psit_nG: 0.54 MiB\n", " Eigensolver: 0.21 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.31 MiB\n", " PW-descriptor: 0.20 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | Al | \n", " | .---------. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 1.973726 1.973726 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.973726 0.000000 1.973726 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.973726 1.973726 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 3.947452 0.000000 0.000000 16 0.2467\n", " 2. axis: yes 0.000000 3.947452 0.000000 16 0.2467\n", " 3. axis: yes 0.000000 0.000000 3.947452 16 0.2467\n", "\n", " Lengths: 3.947452 3.947452 3.947452\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2467\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:37 -14.820923\n", "iter: 2 11:29:37 -14.827577 -2.60 -0.94\n", "iter: 3 11:29:37 -14.844992 -2.37 -0.96\n", "iter: 4 11:29:37 -14.840675 -3.45 -1.20\n", "iter: 5 11:29:37 -14.841471c -5.48 -2.00\n", "iter: 6 11:29:38 -14.841983c -4.48 -2.09\n", "iter: 7 11:29:38 -14.841981c -6.53 -3.59\n", "iter: 8 11:29:38 -14.841981c -8.15c -3.79\n", "iter: 9 11:29:38 -14.841982c -8.25c -3.82\n", "iter: 10 11:29:38 -14.841982c -9.93c -4.59c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +24.783564\n", "Potential: -14.549751\n", "External: +0.000000\n", "XC: -25.004962\n", "Entropy (-ST): -0.067471\n", "Local: -0.037099\n", "--------------------------\n", "Free energy: -14.875718\n", "Extrapolated: -14.841982\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 6.23092 2.00000\n", " 0 5 6.23092 2.00000\n", " 0 6 6.23092 2.00000\n", " 0 7 13.79846 0.00000\n", "\n", " 1 4 7.18413 1.99991\n", " 1 5 7.18413 1.99991\n", " 1 6 8.59802 0.03225\n", " 1 7 8.59802 0.03225\n", "\n", "\n", "Fermi level: 8.18692\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 836, 856\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 144.58 MiB\n", " Calculator: 4.81 MiB\n", " Density: 2.49 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.89 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.55 MiB\n", " Arrays psit_nG: 0.63 MiB\n", " Eigensolver: 0.24 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.36 MiB\n", " PW-descriptor: 0.27 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " | Al | \n", " | .-Al------. \n", " | / Al / \n", " |/ / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.075008 2.075008 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.075008 0.000000 2.075008 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.075008 2.075008 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.150015 0.000000 0.000000 18 0.2306\n", " 2. axis: yes 0.000000 4.150015 0.000000 18 0.2306\n", " 3. axis: yes 0.000000 0.000000 4.150015 18 0.2306\n", "\n", " Lengths: 4.150015 4.150015 4.150015\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2306\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:38 -14.879464\n", "iter: 2 11:29:39 -14.883109 -2.62 -0.94\n", "iter: 3 11:29:39 -14.871975 -2.76 -0.96\n", "iter: 4 11:29:39 -14.861344 -3.91 -1.26\n", "iter: 5 11:29:39 -14.861380 -5.65 -2.08\n", "iter: 6 11:29:39 -14.861874c -4.97 -2.07\n", "iter: 7 11:29:39 -14.861850c -5.36 -2.63\n", "iter: 8 11:29:39 -14.861849c -7.28 -3.56\n", "iter: 9 11:29:40 -14.861852c -6.79 -3.44\n", "iter: 10 11:29:40 -14.861852c -7.30 -3.41\n", "iter: 11 11:29:40 -14.861852c -9.44c -3.85\n", "iter: 12 11:29:40 -14.861851c -8.74c -4.03c\n", "\n", "Converged after 12 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +6.024647\n", "Potential: -0.884511\n", "External: +0.000000\n", "XC: -19.951921\n", "Entropy (-ST): -0.057798\n", "Local: -0.021168\n", "--------------------------\n", "Free energy: -14.890750\n", "Extrapolated: -14.861851\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 4.81760 2.00000\n", " 0 5 4.81760 2.00000\n", " 0 6 4.81760 2.00000\n", " 0 7 11.66042 0.00000\n", "\n", " 1 4 5.74673 1.99940\n", " 1 5 5.74673 1.99940\n", " 1 6 7.21857 0.00269\n", " 1 7 7.21857 0.00269\n", "\n", "\n", "Fermi level: 6.55769\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 48\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 1 0 0) (-1 0 0) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0)\n", "\n", " ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "4 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 0.00000000 6/27\n", " 2: 0.33333333 0.33333333 0.00000000 12/27\n", " 3: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 884, 922\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 148.41 MiB\n", " Calculator: 4.97 MiB\n", " Density: 2.55 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.95 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.78 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.64 MiB\n", " Arrays psit_nG: 0.68 MiB\n", " Eigensolver: 0.26 MiB\n", " Projections: 0.04 MiB\n", " Projectors: 0.38 MiB\n", " PW-descriptor: 0.28 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " | Al | \n", " | .---------. \n", " | / All / \n", " |/ / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.123838 2.123838 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.123838 0.000000 2.123838 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.123838 2.123838 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.247676 0.000000 0.000000 18 0.2360\n", " 2. axis: yes 0.000000 4.247676 0.000000 18 0.2360\n", " 3. axis: yes 0.000000 0.000000 4.247676 18 0.2360\n", "\n", " Lengths: 4.247676 4.247676 4.247676\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2360\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:41 -14.696924\n", "iter: 2 11:29:41 -14.699422 -2.64 -0.94\n", "iter: 3 11:29:41 -14.679770 -2.91 -0.96\n", "iter: 4 11:29:41 -14.667487 -4.04 -1.28\n", "iter: 5 11:29:41 -14.667584 -5.99 -2.08\n", "iter: 6 11:29:41 -14.667794c -4.99 -2.08\n", "iter: 7 11:29:41 -14.667795c -6.56 -3.69\n", "iter: 8 11:29:42 -14.667794c -7.75c -3.59\n", "iter: 9 11:29:42 -14.667795c -8.79c -3.81\n", "iter: 10 11:29:42 -14.667795c -9.67c -4.06c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, 0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: -0.441729\n", "Potential: +3.686595\n", "External: +0.000000\n", "XC: -17.870816\n", "Entropy (-ST): -0.054761\n", "Local: -0.014463\n", "--------------------------\n", "Free energy: -14.695175\n", "Extrapolated: -14.667795\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 4.18694 2.00000\n", " 0 5 4.18694 2.00000\n", " 0 6 4.18694 2.00000\n", " 0 7 10.75420 0.00000\n", "\n", " 1 4 5.07835 1.99906\n", " 1 5 5.07835 1.99906\n", " 1 6 6.63071 0.00077\n", " 1 7 6.63071 0.00077\n", "\n", "\n", "Fermi level: 5.84459\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 16\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.00000000 0.00000000 0.33333333 2/27\n", " 2: 0.33333333 0.00000000 0.00000000 4/27\n", " 3: 0.33333333 0.00000000 0.33333333 8/27\n", " 4: 0.33333333 0.33333333 0.00000000 4/27\n", " 5: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 694, 708\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 16*16*18 grid\n", " Fine grid: 32*32*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 32*32*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 4.36 MiB\n", " Density: 2.01 MiB\n", " Arrays: 0.91 MiB\n", " Localized functions: 0.75 MiB\n", " Mixer: 0.35 MiB\n", " Hamiltonian: 0.61 MiB\n", " Arrays: 0.60 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.73 MiB\n", " Arrays psit_nG: 0.78 MiB\n", " Eigensolver: 0.21 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.45 MiB\n", " PW-descriptor: 0.24 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .--------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .-Al-----. \n", " |/ Al / \n", " Al-------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 1.921084 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.921084 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.921084 1.921084 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 3.842167 0.000000 0.000000 16 0.2401\n", " 2. axis: yes 0.000000 3.842167 0.000000 16 0.2401\n", " 3. axis: yes 0.000000 0.000000 4.050000 18 0.2250\n", "\n", " Lengths: 3.842167 3.842167 4.050000\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2350\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:43 -14.732895\n", "iter: 2 11:29:43 -14.740004 -2.60 -0.94\n", "iter: 3 11:29:43 -14.762942 -2.29 -0.96\n", "iter: 4 11:29:43 -14.760523 -3.30 -1.19\n", "iter: 5 11:29:43 -14.760822c -5.55 -2.01\n", "iter: 6 11:29:43 -14.761985c -4.57 -2.13\n", "iter: 7 11:29:43 -14.761976c -6.97 -3.27\n", "iter: 8 11:29:44 -14.761980c -7.54c -3.32\n", "iter: 9 11:29:44 -14.761985c -7.48c -3.59\n", "iter: 10 11:29:44 -14.761985c -9.24c -4.68c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +29.946866\n", "Potential: -18.554705\n", "External: +0.000000\n", "XC: -26.098776\n", "Entropy (-ST): -0.028997\n", "Local: -0.040870\n", "--------------------------\n", "Free energy: -14.776483\n", "Extrapolated: -14.761985\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.78601 2.00000\n", " 0 5 6.87607 2.00000\n", " 0 6 6.87607 2.00000\n", " 0 7 13.73921 0.00000\n", "\n", " 1 4 7.74692 1.97198\n", " 1 5 7.74692 1.97198\n", " 1 6 8.89364 0.00147\n", " 1 7 8.89364 0.00147\n", "\n", "\n", "Fermi level: 8.17232\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 16\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.00000000 0.00000000 0.33333333 2/27\n", " 2: 0.33333333 0.00000000 0.00000000 4/27\n", " 3: 0.33333333 0.00000000 0.33333333 8/27\n", " 4: 0.33333333 0.33333333 0.00000000 4/27\n", " 5: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 737, 756\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 16*16*18 grid\n", " Fine grid: 32*32*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 32*32*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 4.50 MiB\n", " Density: 2.05 MiB\n", " Arrays: 0.91 MiB\n", " Localized functions: 0.79 MiB\n", " Mixer: 0.35 MiB\n", " Hamiltonian: 0.61 MiB\n", " Arrays: 0.60 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.83 MiB\n", " Arrays psit_nG: 0.83 MiB\n", " Eigensolver: 0.22 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.48 MiB\n", " PW-descriptor: 0.24 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " * | | \n", " |Al | \n", " | | | \n", " | .--Al-----. \n", " |/ Al / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 1.973726 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.973726 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.973726 1.973726 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 3.947452 0.000000 0.000000 16 0.2467\n", " 2. axis: yes 0.000000 3.947452 0.000000 16 0.2467\n", " 3. axis: yes 0.000000 0.000000 4.050000 18 0.2250\n", "\n", " Lengths: 3.947452 3.947452 4.050000\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2393\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:44 -14.903323\n", "iter: 2 11:29:44 -14.909242 -2.61 -0.94\n", "iter: 3 11:29:45 -14.919947 -2.44 -0.95\n", "iter: 4 11:29:45 -14.914320 -3.57 -1.22\n", "iter: 5 11:29:45 -14.914598c -5.26 -2.03\n", "iter: 6 11:29:45 -14.915408c -4.55 -2.15\n", "iter: 7 11:29:45 -14.915408c -6.67 -3.36\n", "iter: 8 11:29:45 -14.915408c -7.91c -3.62\n", "iter: 9 11:29:45 -14.915410c -7.98c -3.72\n", "iter: 10 11:29:46 -14.915410c -9.88c -4.69c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +21.332825\n", "Potential: -12.095024\n", "External: +0.000000\n", "XC: -24.099726\n", "Entropy (-ST): -0.039257\n", "Local: -0.033857\n", "--------------------------\n", "Free energy: -14.935039\n", "Extrapolated: -14.915410\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.63543 2.00000\n", " 0 5 6.16057 2.00000\n", " 0 6 6.16057 2.00000\n", " 0 7 13.17416 0.00000\n", "\n", " 1 4 7.07724 1.99853\n", " 1 5 7.07725 1.99853\n", " 1 6 8.35185 0.00789\n", " 1 7 8.35185 0.00789\n", "\n", "\n", "Fermi level: 7.79870\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 16\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.00000000 0.00000000 0.33333333 2/27\n", " 2: 0.33333333 0.00000000 0.00000000 4/27\n", " 3: 0.33333333 0.00000000 0.33333333 8/27\n", " 4: 0.33333333 0.33333333 0.00000000 4/27\n", " 5: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 807, 832\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 5.28 MiB\n", " Density: 2.47 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.87 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 2.03 MiB\n", " Arrays psit_nG: 0.91 MiB\n", " Eigensolver: 0.24 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.53 MiB\n", " PW-descriptor: 0.30 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " | Al | \n", " | .---------. \n", " | / AlAl / \n", " |/ / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.075008 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.075008 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.075008 2.075008 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.150015 0.000000 0.000000 18 0.2306\n", " 2. axis: yes 0.000000 4.150015 0.000000 18 0.2306\n", " 3. axis: yes 0.000000 0.000000 4.050000 18 0.2250\n", "\n", " Lengths: 4.150015 4.150015 4.050000\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2287\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:46 -14.919077\n", "iter: 2 11:29:46 -14.923047 -2.62 -0.94\n", "iter: 3 11:29:46 -14.915401 -2.70 -0.95\n", "iter: 4 11:29:47 -14.905669 -3.88 -1.26\n", "iter: 5 11:29:47 -14.905607 -5.49 -2.08\n", "iter: 6 11:29:47 -14.906325c -4.49 -2.12\n", "iter: 7 11:29:47 -14.906256c -5.95 -2.57\n", "iter: 8 11:29:47 -14.906257c -6.95 -3.71\n", "iter: 9 11:29:47 -14.906257c -7.39 -3.31\n", "iter: 10 11:29:48 -14.906257c -8.75c -4.59c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +8.698013\n", "Potential: -2.831815\n", "External: +0.000000\n", "XC: -20.724898\n", "Entropy (-ST): -0.048849\n", "Local: -0.023133\n", "--------------------------\n", "Free energy: -14.930681\n", "Extrapolated: -14.906257\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 4.87930 2.00000\n", " 0 5 4.87930 2.00000\n", " 0 6 5.37182 2.00000\n", " 0 7 11.70552 0.00000\n", "\n", " 1 4 5.84939 1.99972\n", " 1 5 5.84939 1.99972\n", " 1 6 7.44240 0.00171\n", " 1 7 7.44240 0.00171\n", "\n", "\n", "Fermi level: 6.73590\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 16\n", "\n", " ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)\n", " (-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", " (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)\n", " ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)\n", " ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.00000000 0.00000000 0.33333333 2/27\n", " 2: 0.33333333 0.00000000 0.00000000 4/27\n", " 3: 0.33333333 0.00000000 0.33333333 8/27\n", " 4: 0.33333333 0.33333333 0.00000000 4/27\n", " 5: 0.33333333 0.33333333 0.33333333 8/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 848, 872\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 5.40 MiB\n", " Density: 2.51 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.91 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.78 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 2.12 MiB\n", " Arrays psit_nG: 0.96 MiB\n", " Eigensolver: 0.25 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.55 MiB\n", " PW-descriptor: 0.30 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " .---------. \n", " /| | \n", " / | | \n", " * | | \n", " | Al | \n", " | .---------. \n", " | / All / \n", " |/ / \n", " Al--------* \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.000000 2.123838 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.123838 0.000000 2.025000 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.123838 2.123838 0.000000 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.247676 0.000000 0.000000 18 0.2360\n", " 2. axis: yes 0.000000 4.247676 0.000000 18 0.2360\n", " 3. axis: yes 0.000000 0.000000 4.050000 18 0.2250\n", "\n", " Lengths: 4.247676 4.247676 4.050000\n", " Angles: 90.000000 90.000000 90.000000\n", "\n", "Effective grid spacing dv^(1/3) = 0.2323\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:48 -14.812413\n", "iter: 2 11:29:48 -14.815910 -2.62 -0.94\n", "iter: 3 11:29:48 -14.803239 -2.79 -0.96\n", "iter: 4 11:29:49 -14.791922 -3.92 -1.26\n", "iter: 5 11:29:49 -14.792019 -5.77 -2.10\n", "iter: 6 11:29:49 -14.792358c -4.93 -2.07\n", "iter: 7 11:29:49 -14.792358c -6.44 -3.28\n", "iter: 8 11:29:49 -14.792357c -8.08c -3.65\n", "iter: 9 11:29:50 -14.792358c -7.22 -3.66\n", "iter: 10 11:29:50 -14.792358c -8.01c -3.64\n", "iter: 11 11:29:50 -14.792358c -9.38c -4.32c\n", "\n", "Converged after 11 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +4.244555\n", "Potential: +0.324641\n", "External: +0.000000\n", "XC: -19.309666\n", "Entropy (-ST): -0.064765\n", "Local: -0.019506\n", "--------------------------\n", "Free energy: -14.824741\n", "Extrapolated: -14.792358\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 4.30602 2.00000\n", " 0 5 4.30602 2.00000\n", " 0 6 5.25459 1.99983\n", " 0 7 10.83679 0.00000\n", "\n", " 1 4 5.28608 1.99977\n", " 1 5 5.28608 1.99977\n", " 1 6 7.05846 0.00035\n", " 1 7 7.05846 0.00035\n", "\n", "\n", "Fermi level: 6.19264\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 12\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)\n", " ( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)\n", " (-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 -0.33333333 6/27\n", " 2: 0.33333333 0.00000000 0.00000000 6/27\n", " 3: 0.33333333 0.33333333 -0.33333333 6/27\n", " 4: 0.33333333 0.33333333 0.00000000 6/27\n", " 5: 0.33333333 0.33333333 0.33333333 2/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 762, 774\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 5.10 MiB\n", " Density: 2.41 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.81 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.92 MiB\n", " Arrays psit_nG: 0.85 MiB\n", " Eigensolver: 0.22 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.49 MiB\n", " PW-descriptor: 0.29 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " \n", " \n", " \n", " \n", " Al \n", " Al \n", " \n", " Al \n", " Al \n", " \n", " \n", " \n", " \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al -0.208415 1.915423 1.915423 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.915423 -0.208415 1.915423 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.915423 1.915423 -0.208415 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.039261 -0.208415 -0.208415 18 0.2225\n", " 2. axis: yes -0.208415 4.039261 -0.208415 18 0.2225\n", " 3. axis: yes -0.208415 -0.208415 4.039261 18 0.2225\n", "\n", " Lengths: 4.050000 4.050000 4.050000\n", " Angles: 95.739170 95.739170 95.739170\n", "\n", "Effective grid spacing dv^(1/3) = 0.2238\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:51 -14.253273\n", "iter: 2 11:29:51 -14.261390 -2.56 -0.94\n", "iter: 3 11:29:51 -14.277583 -2.52 -0.96\n", "iter: 4 11:29:51 -14.275510 -3.84 -1.28\n", "iter: 5 11:29:51 -14.275479c -5.56 -2.24\n", "iter: 6 11:29:52 -14.276006c -4.67 -2.26\n", "iter: 7 11:29:52 -14.276016c -7.21 -2.90\n", "iter: 8 11:29:52 -14.276022c -6.81 -3.39\n", "iter: 9 11:29:52 -14.276021c -8.57c -3.60\n", "iter: 10 11:29:52 -14.276021c -10.57c -4.52c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +22.369504\n", "Potential: -13.123187\n", "External: +0.000000\n", "XC: -23.447226\n", "Entropy (-ST): -0.086104\n", "Local: -0.032058\n", "--------------------------\n", "Free energy: -14.319073\n", "Extrapolated: -14.276021\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.74742 2.00000\n", " 0 5 5.74742 2.00000\n", " 0 6 5.74742 2.00000\n", " 0 7 11.05858 0.00000\n", "\n", " 1 4 6.01298 1.99996\n", " 1 5 7.51707 0.02779\n", " 1 6 8.20211 0.00003\n", " 1 7 8.20211 0.00003\n", "\n", "\n", "Fermi level: 7.09085\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 12\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)\n", " ( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)\n", " (-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 -0.33333333 6/27\n", " 2: 0.33333333 0.00000000 0.00000000 6/27\n", " 3: 0.33333333 0.33333333 -0.33333333 6/27\n", " 4: 0.33333333 0.33333333 0.00000000 6/27\n", " 5: 0.33333333 0.33333333 0.33333333 2/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 776, 786\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 5.14 MiB\n", " Density: 2.43 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.83 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.94 MiB\n", " Arrays psit_nG: 0.86 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.50 MiB\n", " PW-descriptor: 0.29 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " \n", " \n", " \n", " \n", " Al \n", " Al \n", " Al \n", " Al \n", " \n", " \n", " \n", " \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al -0.102616 1.972392 1.972392 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 1.972392 -0.102616 1.972392 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 1.972392 1.972392 -0.102616 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.047399 -0.102616 -0.102616 18 0.2244\n", " 2. axis: yes -0.102616 4.047399 -0.102616 18 0.2244\n", " 3. axis: yes -0.102616 -0.102616 4.047399 18 0.2244\n", "\n", " Lengths: 4.050000 4.050000 4.050000\n", " Angles: 92.865984 92.865984 92.865984\n", "\n", "Effective grid spacing dv^(1/3) = 0.2247\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:53 -14.825070\n", "iter: 2 11:29:53 -14.830281 -2.61 -0.94\n", "iter: 3 11:29:53 -14.834036 -2.59 -0.95\n", "iter: 4 11:29:54 -14.827853 -3.93 -1.28\n", "iter: 5 11:29:54 -14.827824 -5.51 -2.13\n", "iter: 6 11:29:54 -14.828567c -4.62 -2.20\n", "iter: 7 11:29:54 -14.828567c -7.14 -3.39\n", "iter: 8 11:29:54 -14.828567c -7.99c -3.75\n", "iter: 9 11:29:55 -14.828566c -8.51c -3.64\n", "iter: 10 11:29:55 -14.828566c -10.22c -4.33c\n", "\n", "Converged after 10 iterations.\n", "\n", "Dipole moment: (-0.000000, 0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +15.802906\n", "Potential: -8.007939\n", "External: +0.000000\n", "XC: -22.569922\n", "Entropy (-ST): -0.048849\n", "Local: -0.029186\n", "--------------------------\n", "Free energy: -14.852991\n", "Extrapolated: -14.828566\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.55442 2.00000\n", " 0 5 5.55442 2.00000\n", " 0 6 5.55442 2.00000\n", " 0 7 11.81924 0.00000\n", "\n", " 1 4 5.97050 1.99999\n", " 1 5 7.42040 0.20799\n", " 1 6 8.63723 0.00000\n", " 1 7 8.63723 0.00000\n", "\n", "\n", "Fermi level: 7.20504\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 12\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)\n", " ( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)\n", " (-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 -0.33333333 6/27\n", " 2: 0.33333333 0.00000000 0.00000000 6/27\n", " 3: 0.33333333 0.33333333 -0.33333333 6/27\n", " 4: 0.33333333 0.33333333 0.00000000 6/27\n", " 5: 0.33333333 0.33333333 0.33333333 2/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 769, 788\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 5.15 MiB\n", " Density: 2.43 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.83 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.94 MiB\n", " Arrays psit_nG: 0.87 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.50 MiB\n", " PW-descriptor: 0.29 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " \n", " \n", " \n", " \n", " Al \n", " Al \n", " Al \n", " Al \n", " \n", " \n", " \n", " \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.100075 2.073801 2.073801 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.073801 0.100075 2.073801 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.073801 2.073801 0.100075 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.047526 0.100075 0.100075 18 0.2245\n", " 2. axis: yes 0.100075 4.047526 0.100075 18 0.2245\n", " 3. axis: yes 0.100075 0.100075 4.047526 18 0.2245\n", "\n", " Lengths: 4.050000 4.050000 4.050000\n", " Angles: 87.134016 87.134016 87.134016\n", "\n", "Effective grid spacing dv^(1/3) = 0.2247\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:55 -14.919271\n", "iter: 2 11:29:56 -14.924183 -2.61 -0.93\n", "iter: 3 11:29:56 -14.925894 -2.58 -0.95\n", "iter: 4 11:29:56 -14.918258 -3.85 -1.27\n", "iter: 5 11:29:56 -14.918454 -5.54 -2.06\n", "iter: 6 11:29:56 -14.919068c -4.75 -2.00\n", "iter: 7 11:29:57 -14.919062c -6.59 -3.08\n", "iter: 8 11:29:57 -14.919072c -6.40 -3.13\n", "iter: 9 11:29:57 -14.919070c -7.92c -3.40\n", "iter: 10 11:29:57 -14.919070c -9.67c -3.80\n", "iter: 11 11:29:57 -14.919071c -7.85c -3.79\n", "iter: 12 11:29:58 -14.919070c -9.40c -4.39c\n", "\n", "Converged after 12 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +15.399067\n", "Potential: -7.723230\n", "External: +0.000000\n", "XC: -22.549727\n", "Entropy (-ST): -0.030010\n", "Local: -0.030176\n", "--------------------------\n", "Free energy: -14.934075\n", "Extrapolated: -14.919070\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.54789 2.00000\n", " 0 5 5.54789 2.00000\n", " 0 6 5.54789 2.00000\n", " 0 7 11.92279 0.00000\n", "\n", " 1 4 6.14720 1.99999\n", " 1 5 7.68339 0.08558\n", " 1 6 8.32283 0.00015\n", " 1 7 8.32283 0.00015\n", "\n", "\n", "Fermi level: 7.37261\n", "\n", "No gap\n", "System changes: cell, positions \n", "\n", "Initialize ...\n", "\n", "species:\n", " Al:\n", " name: Aluminium\n", " id: 0292cae29f5d6237e50f6abdd43a7bdd\n", " Z: 13.0\n", " valence: 3\n", " core: 10\n", " charge: 0.0\n", " file: /home/janssen/mambaforge/share/gpaw/Al.PBE.gz\n", " compensation charges: {type: gauss,\n", " rc: 0.34,\n", " lmax: 2}\n", " cutoffs: {filter: 1.91,\n", " core: 2.36}\n", " valence states:\n", " # energy rcut\n", " - 3s(2.00) -7.753 1.085\n", " - 3p(1.00) -2.712 1.085\n", " - s 19.459 1.085\n", " - p 24.499 1.085\n", " - d 0.000 1.085\n", " \n", " # Using partial waves for Al as LCAO basis\n", "\n", "Reference energy: -26413.693060 # eV\n", "\n", "Spin-paired calculation\n", "\n", "Convergence criteria:\n", " Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron\n", " Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron\n", " Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron\n", " Maximum number of scf [iter]ations: 333\n", " (Square brackets indicate name in SCF output, whereas a 'c' in\n", " the SCF output indicates the quantity has converged.)\n", "\n", "Symmetries present (total): 12\n", "\n", " ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)\n", " ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)\n", " ( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) ( 1 0 0)\n", "\n", " ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)\n", " ( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)\n", " (-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) ( 0 0 -1)\n", "\n", "27 k-points: 3 x 3 x 3 Monkhorst-Pack grid\n", "6 k-points in the irreducible part of the Brillouin zone\n", " k-points in crystal coordinates weights\n", " 0: 0.00000000 0.00000000 0.00000000 1/27\n", " 1: 0.33333333 0.00000000 -0.33333333 6/27\n", " 2: 0.33333333 0.00000000 0.00000000 6/27\n", " 3: 0.33333333 0.33333333 -0.33333333 6/27\n", " 4: 0.33333333 0.33333333 0.00000000 6/27\n", " 5: 0.33333333 0.33333333 0.33333333 2/27\n", "\n", "Wave functions: Plane wave expansion\n", " Cutoff energy: 300.000 eV\n", " Number of coefficients (min, max): 760, 787\n", " Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)\n", " Using FFTW library\n", " ScaLapack parameters: grid=1x1, blocksize=None\n", " Wavefunction extrapolation:\n", " Improved wavefunction reuse through dual PAW basis \n", "\n", "Occupation numbers: Fermi-Dirac:\n", " width: 0.1000 # eV\n", " \n", "\n", "Eigensolver\n", " Davidson(niter=2) \n", "\n", "Densities:\n", " Coarse grid: 18*18*18 grid\n", " Fine grid: 36*36*36 grid\n", " Total Charge: 0.000000 \n", "\n", "Density mixing:\n", " Method: separate\n", " Backend: pulay\n", " Linear mixing parameter: 0.05\n", " old densities: 5\n", " Damping of long wavelength oscillations: 50 \n", "\n", "Hamiltonian:\n", " XC and Coulomb potentials evaluated on a 36*36*36 grid\n", " Using the PBE Exchange-Correlation functional\n", " External potential:\n", " NoExternalPotential\n", " \n", "\n", "XC parameters: PBE with 2 nearest neighbor stencil\n", "\n", "Memory estimate:\n", " Process memory now: 149.59 MiB\n", " Calculator: 5.13 MiB\n", " Density: 2.42 MiB\n", " Arrays: 1.16 MiB\n", " Localized functions: 0.81 MiB\n", " Mixer: 0.44 MiB\n", " Hamiltonian: 0.77 MiB\n", " Arrays: 0.76 MiB\n", " XC: 0.00 MiB\n", " Poisson: 0.00 MiB\n", " vbar: 0.02 MiB\n", " Wavefunctions: 1.94 MiB\n", " Arrays psit_nG: 0.86 MiB\n", " Eigensolver: 0.23 MiB\n", " Projections: 0.06 MiB\n", " Projectors: 0.50 MiB\n", " PW-descriptor: 0.29 MiB\n", "\n", "Total number of cores used: 1\n", "\n", "Number of atoms: 4\n", "Number of atomic orbitals: 16\n", "Number of bands in calculation: 12\n", "Number of valence electrons: 12\n", "Bands to converge: occupied\n", "\n", "... initialized\n", "\n", "Initializing position-dependent things.\n", "\n", "Density initialized from atomic densities\n", "Creating initial wave functions:\n", " 12 bands from LCAO basis set\n", "\n", " \n", " \n", " \n", " \n", " Al \n", " Al \n", " Al \n", " \n", " Al \n", " \n", " \n", " \n", " \n", "\n", "Positions:\n", " 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)\n", " 1 Al 0.198128 2.119212 2.119212 ( 0.0000, 0.0000, 0.0000)\n", " 2 Al 2.119212 0.198128 2.119212 ( 0.0000, 0.0000, 0.0000)\n", " 3 Al 2.119212 2.119212 0.198128 ( 0.0000, 0.0000, 0.0000)\n", "\n", "Unit cell:\n", " periodic x y z points spacing\n", " 1. axis: yes 4.040296 0.198128 0.198128 18 0.2229\n", " 2. axis: yes 0.198128 4.040296 0.198128 18 0.2229\n", " 3. axis: yes 0.198128 0.198128 4.040296 18 0.2229\n", "\n", " Lengths: 4.050000 4.050000 4.050000\n", " Angles: 84.260830 84.260830 84.260830\n", "\n", "Effective grid spacing dv^(1/3) = 0.2239\n", "\n", " iter time total log10-change:\n", " energy eigst dens\n", "iter: 1 11:29:58 -14.617275\n", "iter: 2 11:29:58 -14.621858 -2.58 -0.92\n", "iter: 3 11:29:58 -14.622996c -2.48 -0.93\n", "iter: 4 11:29:59 -14.611982 -3.79 -1.34\n", "iter: 5 11:29:59 -14.612650 -5.20 -1.90\n", "iter: 6 11:29:59 -14.613003c -4.86 -2.02\n", "iter: 7 11:29:59 -14.613004c -6.47 -3.00\n", "iter: 8 11:29:59 -14.613019c -6.42 -3.07\n", "iter: 9 11:30:00 -14.613019c -8.01c -3.70\n", "iter: 10 11:30:00 -14.613019c -9.07c -3.97\n", "iter: 11 11:30:00 -14.613019c -8.48c -4.06c\n", "\n", "Converged after 11 iterations.\n", "\n", "Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang\n", "\n", "Energy contributions relative to reference atoms: (reference = -26413.693060)\n", "\n", "Kinetic: +20.022065\n", "Potential: -11.287532\n", "External: +0.000000\n", "XC: -23.298354\n", "Entropy (-ST): -0.033644\n", "Local: -0.032376\n", "--------------------------\n", "Free energy: -14.629841\n", "Extrapolated: -14.613019\n", "\n", "Showing only first 2 kpts\n", " Kpt Band Eigenvalues Occupancy\n", " 0 4 5.69327 2.00000\n", " 0 5 5.69327 2.00000\n", " 0 6 5.69327 2.00000\n", " 0 7 11.44751 0.00000\n", "\n", " 1 4 6.31998 1.99994\n", " 1 5 7.72451 0.05504\n", " 1 6 7.72451 0.05504\n", " 1 7 8.02631 0.00276\n", "\n", "\n", "Fermi level: 7.36802\n", "\n", "No gap\n" ] }, { "data": { "text/plain": [ "{'energy': {'s_e_0': -14.93666639636423,\n", " 's_01_e_m0_05000': -14.509157650668122,\n", " 's_01_e_m0_02500': -14.841982287144095,\n", " 's_01_e_0_02500': -14.861851384196324,\n", " 's_01_e_0_05000': -14.667794842770691,\n", " 's_08_e_m0_05000': -14.761984597147846,\n", " 's_08_e_m0_02500': -14.915410385310373,\n", " 's_08_e_0_02500': -14.906256779097582,\n", " 's_08_e_0_05000': -14.792358225784064,\n", " 's_23_e_m0_05000': -14.27602069468719,\n", " 's_23_e_m0_02500': -14.828566180641806,\n", " 's_23_e_0_02500': -14.919070452536213,\n", " 's_23_e_0_05000': -14.61301941504421}}" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "result_dict = evaluate_with_ase(\n", " task_dict=task_dict,\n", " ase_calculator=GPAW(\n", " xc=\"PBE\",\n", " mode=PW(300),\n", " kpts=(3, 3, 3)\n", " )\n", ")\n", "result_dict" ] }, { "cell_type": "markdown", "id": "064c0b0c-c69d-4457-b32d-1179036a6ac9", "metadata": {}, "source": [ "The atomistic structures are evaluated with the `evaluate_with_ase()` function, which returns the `result_dict`. This \n", "`result_dict` in analogy to the `task_dict` contains the same keys as well as the energies calculated with the \n", "[GPAW](https://wiki.fysik.dtu.dk/gpaw/) simulation code. Finally, the `result_dict` is provided as an input to the \n", "`analyse_structures()` function to calculate the corresponding elastic constants: " ] }, { "cell_type": "code", "execution_count": 6, "id": "245a78c5-8895-4f4f-b813-58fc0b9ea186", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "OrderedDict([('SGN', 225),\n", " ('v0', 66.43012500000002),\n", " ('LC', 'CI'),\n", " ('Lag_strain_list', ['01', '08', '23']),\n", " ('epss', array([-0.05 , -0.025, 0. , 0.025, 0.05 ])),\n", " ('e0', -14.93666639636423),\n", " ('strain_energy',\n", " [[(-0.05, -14.509157650668122),\n", " (-0.025, -14.841982287144095),\n", " (0.0, -14.93666639636423),\n", " (0.02500000000000001, -14.861851384196324),\n", " (0.05, -14.667794842770691)],\n", " [(-0.05, -14.761984597147846),\n", " (-0.025, -14.915410385310373),\n", " (0.0, -14.93666639636423),\n", " (0.02500000000000001, -14.906256779097582),\n", " (0.05, -14.792358225784064)],\n", " [(-0.05, -14.27602069468719),\n", " (-0.025, -14.828566180641806),\n", " (0.0, -14.93666639636423),\n", " (0.02500000000000001, -14.919070452536213),\n", " (0.05, -14.61301941504421)]]),\n", " ('C',\n", " array([[98.43569795, 63.17412931, 63.17412931, 0. , 0. ,\n", " 0. ],\n", " [63.17412931, 98.43569795, 63.17412931, 0. , 0. ,\n", " 0. ],\n", " [63.17412931, 63.17412931, 98.43569795, 0. , 0. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 84.66136126, 0. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0. , 84.66136126,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0. , 0. ,\n", " 84.66136126]])),\n", " ('A2', array([2.10448666, 1.0086892 , 3.17048793])),\n", " ('BV', 74.92798552235872),\n", " ('GV', 57.849130483109654),\n", " ('EV', 138.02584017683813),\n", " ('nuV', 0.1929811133214687),\n", " ('S',\n", " array([[ 0.02038923, -0.00797026, -0.00797026, 0. , 0. ,\n", " 0. ],\n", " [-0.00797026, 0.02038923, -0.00797026, 0. , 0. ,\n", " 0. ],\n", " [-0.00797026, -0.00797026, 0.02038923, 0. , 0. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0.01181176, 0. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0. , 0.01181176,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0. , 0. ,\n", " 0.01181176]])),\n", " ('BR', 74.9279855223587),\n", " ('GR', 33.58561963743922),\n", " ('ER', 87.65941304038729),\n", " ('nuR', 0.30501408023256876),\n", " ('BH', 74.92798552235871),\n", " ('GH', 45.717375060274435),\n", " ('EH', 113.97207238964725),\n", " ('nuH', 0.24648530497852128),\n", " ('AVR', 26.536421670842948),\n", " ('C_eigval',\n", " EigResult(eigenvalues=array([ 35.26156864, 224.78395657, 35.26156864, 84.66136126,\n", " 84.66136126, 84.66136126]), eigenvectors=array([[-0.81649658, 0.57735027, -0.01865499, 0. , 0. ,\n", " 0. ],\n", " [ 0.40824829, 0.57735027, -0.6975947 , 0. , 0. ,\n", " 0. ],\n", " [ 0.40824829, 0.57735027, 0.71624969, 0. , 0. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 1. , 0. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0. , 1. ,\n", " 0. ],\n", " [ 0. , 0. , 0. , 0. , 0. ,\n", " 1. ]])))])" ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "elastic_dict = workflow.analyse_structures(output_dict=result_dict)\n", "elastic_dict" ] }, { "cell_type": "markdown", "id": "43fe5df0-4142-464b-ab13-99e52868e57f", "metadata": {}, "source": [ "The bulk modulus calculated from the elastic constants `C11` and `C12` based on a strain of +/- 5% is calculated with \n", "the [GPAW](https://wiki.fysik.dtu.dk/gpaw/) simulation code to be 74.9GPa. This differs from the bulk modulus calculated\n", "from the Equation of State above by 2.6GPa. In comparison to the experimental bulk modulus for Aluminium which is\n", "[reported to be 76GPa](https://periodictable.com/Elements/013/data.html) the calculation based on the elastic constants\n", "seem to be more precise, still this is more likely related to error cancellation. In general elastic properties calculated\n", "from density functional theory are expected to have errors of about 5-10% unless carefully converged." ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.10.13" } }, "nbformat": 4, "nbformat_minor": 5 }