301 lines
11 KiB
Plaintext
301 lines
11 KiB
Plaintext
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___ ___ ___ _ _ _
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|__ | _|___|_____| 25.1.0
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User: korolion@WolfPC
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Date: Fri Apr 18 04:29:26 2025
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Arch: x86_64
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Pid: 623
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CWD: /mnt/d/git/RAU_MasterStudy/thesis
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Python: 3.12.3
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gpaw: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/gpaw
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_gpaw: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/
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_gpaw.cpython-312-x86_64-linux-gnu.so
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ase: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/ase (version 3.25.0)
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numpy: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/numpy (version 2.2.4)
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scipy: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/scipy (version 1.15.2)
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libxc: 6.2.2
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units: Angstrom and eV
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cores: 1
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OpenMP: False
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OMP_NUM_THREADS: 1
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Input parameters:
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kpts: [1 1 8]
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mode: {ecut: 200.0,
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name: pw}
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System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
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Initialize ...
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species:
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H:
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name: Hydrogen
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id: 4766778ce56282eaa64abeb28b7c1de3
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Z: 1.0
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valence: 1
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core: 0
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charge: 0.0
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file: /home/korolion/gpaw-setups-24.11.0/H.LDA.gz
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compensation charges: {type: gauss,
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rc: 0.15,
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lmax: 2}
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cutoffs: {filter: 0.85,
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core: 0.53}
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projectors:
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# energy rcut
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- 1s(1.00) -6.353 0.476
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- s 20.858 0.476
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- p 0.000 0.476
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# Using partial waves for H as LCAO basis
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Reference energy: -12.128958 # eV
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Spin-paired calculation
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Convergence criteria:
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Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
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Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
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Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
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Maximum number of scf [iter]ations: 333
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(Square brackets indicate name in SCF output, whereas a 'c' in
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the SCF output indicates the quantity has converged.)
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Symmetries present (total): 16
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( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)
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( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0)
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( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
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( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
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(-1 0 0) (-1 0 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)
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( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
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(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
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( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
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( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
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8 k-points: 1 x 1 x 8 Monkhorst-Pack grid
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4 k-points in the irreducible part of the Brillouin zone
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k-points in crystal coordinates weights
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0: 0.00000000 0.00000000 0.06250000 2/8
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1: 0.00000000 0.00000000 0.18750000 2/8
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2: 0.00000000 0.00000000 0.31250000 2/8
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3: 0.00000000 0.00000000 0.43750000 2/8
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Wave functions: Plane wave expansion
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Cutoff energy: 200.000 eV
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Number of coefficients (min, max): 30, 42
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Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
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Using Numpy's FFT
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ScaLapack parameters: grid=1x1, blocksize=None
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Wavefunction extrapolation:
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Improved wavefunction reuse through dual PAW basis
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Occupation numbers: Fermi-Dirac:
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width: 0.1000 # eV
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Eigensolver
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Davidson(niter=2)
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Densities:
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Coarse grid: 9*9*3 grid
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Fine grid: 18*18*6 grid
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Total Charge: 0.000000
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Density mixing:
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Method: separate
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Backend: pulay
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Linear mixing parameter: 0.05
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old densities: 5
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Damping of long wavelength oscillations: 50
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Hamiltonian:
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XC and Coulomb potentials evaluated on a 18*18*6 grid
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Using the LDA Exchange-Correlation functional
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External potential:
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NoExternalPotential
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Memory estimate:
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Process memory now: 125.44 MiB
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Calculator: 0.16 MiB
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Density: 0.10 MiB
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Arrays: 0.05 MiB
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Localized functions: 0.04 MiB
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Mixer: 0.02 MiB
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Hamiltonian: 0.03 MiB
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Arrays: 0.03 MiB
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XC: 0.00 MiB
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Poisson: 0.00 MiB
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vbar: 0.00 MiB
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Wavefunctions: 0.03 MiB
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Arrays psit_nG: 0.00 MiB
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Eigensolver: 0.00 MiB
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Projections: 0.00 MiB
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Projectors: 0.01 MiB
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PW-descriptor: 0.01 MiB
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Total number of cores used: 1
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Number of atoms: 1
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Number of atomic orbitals: 1
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Number of bands in calculation: 1
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Number of valence electrons: 1
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Bands to converge: occupied
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... initialized
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Initializing position-dependent things.
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Density initialized from atomic densities
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Creating initial wave functions:
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1 band from LCAO basis set
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.-----.
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/.-----.
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*/ H /
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*-----*
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Positions:
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0 H 1.250000 1.250000 0.450000 ( 0.0000, 0.0000, 0.0000)
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Unit cell:
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periodic x y z points spacing
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1. axis: no 2.500000 0.000000 0.000000 9 0.2778
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2. axis: no 0.000000 2.500000 0.000000 9 0.2778
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3. axis: yes 0.000000 0.000000 0.900000 3 0.3000
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Lengths: 2.500000 2.500000 0.900000
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Angles: 90.000000 90.000000 90.000000
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Effective grid spacing dv^(1/3) = 0.2850
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iter time total log10-change:
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energy eigst dens
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iter: 1 04:29:26 -4.728249
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iter: 2 04:29:26 -4.732041 -1.25 -0.89
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iter: 3 04:29:26 -4.760165 -2.09 -0.86
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iter: 4 04:29:26 -4.711286 -1.39 -0.68
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iter: 5 04:29:26 -4.714082 -2.70 -1.83
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iter: 6 04:29:26 -4.710863 -2.70 -1.36
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iter: 7 04:29:26 -4.710868 -5.10 -2.94
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iter: 8 04:29:26 -4.710868c -7.50c -2.81
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iter: 9 04:29:26 -4.710864c -5.77 -2.80
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iter: 10 04:29:26 -4.710864c -7.41c -3.41
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iter: 11 04:29:26 -4.710864c -7.64c -3.53
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iter: 12 04:29:26 -4.710864c -7.53c -3.79
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iter: 13 04:29:26 -4.710864c -9.17c -5.05c
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Converged after 13 iterations.
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Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
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Energy contributions relative to reference atoms: (reference = -12.128958)
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Kinetic: -0.546824
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Potential: -1.736054
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External: +0.000000
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XC: -2.418620
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Entropy (-ST): -0.000000
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Local: -0.009365
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SIC: +0.000000
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--------------------------
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Free energy: -4.710864
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Extrapolated: -4.710864
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Showing only first 2 kpts
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Kpt Band Eigenvalues Occupancy
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0 0 -13.13572 2.00000
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1 0 -7.39837 2.00000
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Fermi level: -2.20398
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No gap
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No difference between direct/indirect transitions
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Forces in eV/Ang:
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0 H 0.00000 0.00000 0.00000
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Stress tensor:
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0.666767 0.000000 0.000000
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0.000000 0.666767 0.000000
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0.000000 0.000000 -0.501779
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Timing: incl. excl.
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-----------------------------------------------------------
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Forces: 0.001 0.001 0.2% |
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Hamiltonian: 0.002 0.000 0.0% |
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Atomic: 0.001 0.000 0.0% |
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XC Correction: 0.001 0.001 0.3% |
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Calculate atomic Hamiltonians: 0.000 0.000 0.0% |
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Communicate: 0.000 0.000 0.0% |
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Initialize Hamiltonian: 0.000 0.000 0.0% |
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Poisson: 0.000 0.000 0.0% |
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XC 3D grid: 0.000 0.000 0.1% |
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LCAO initialization: 0.069 0.001 0.3% |
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LCAO eigensolver: 0.028 0.000 0.0% |
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Calculate projections: 0.000 0.000 0.0% |
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DenseAtomicCorrection: 0.000 0.000 0.0% |
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Distribute overlap matrix: 0.000 0.000 0.0% |
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Orbital Layouts: 0.020 0.020 5.3% |-|
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Potential matrix: 0.002 0.002 0.5% |
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Sum over cells: 0.005 0.005 1.2% |
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LCAO to grid: 0.001 0.001 0.3% |
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Set positions (LCAO WFS): 0.039 0.003 0.8% |
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Basic WFS set positions: 0.000 0.000 0.1% |
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Basis functions set positions: 0.000 0.000 0.0% |
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P tci: 0.006 0.006 1.4% ||
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ST tci: 0.014 0.014 3.6% ||
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mktci: 0.016 0.016 4.2% |-|
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PWDescriptor: 0.000 0.000 0.0% |
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SCF-cycle: 0.130 0.009 2.4% ||
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Davidson: 0.067 0.012 3.1% ||
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Apply H: 0.004 0.004 0.9% |
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HMM T: 0.000 0.000 0.0% |
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Subspace diag: 0.011 0.001 0.3% |
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calc_h_matrix: 0.007 0.002 0.6% |
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Apply H: 0.005 0.004 1.1% |
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HMM T: 0.000 0.000 0.1% |
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diagonalize: 0.002 0.002 0.6% |
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rotate_psi: 0.001 0.001 0.2% |
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calc. matrices: 0.018 0.011 2.7% ||
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Apply H: 0.008 0.007 1.9% ||
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HMM T: 0.000 0.000 0.1% |
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diagonalize: 0.021 0.021 5.3% |-|
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rotate_psi: 0.001 0.001 0.2% |
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Density: 0.020 0.000 0.0% |
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Atomic density matrices: 0.011 0.011 2.9% ||
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Mix: 0.005 0.005 1.2% |
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Multipole moments: 0.000 0.000 0.1% |
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Pseudo density: 0.004 0.003 0.7% |
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Symmetrize density: 0.001 0.001 0.3% |
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Hamiltonian: 0.022 0.001 0.3% |
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Atomic: 0.017 0.002 0.5% |
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XC Correction: 0.015 0.015 4.0% |-|
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Calculate atomic Hamiltonians: 0.001 0.001 0.3% |
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Communicate: 0.000 0.000 0.0% |
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Poisson: 0.000 0.000 0.1% |
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XC 3D grid: 0.002 0.002 0.6% |
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Orthonormalize: 0.011 0.000 0.0% |
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calc_s_matrix: 0.001 0.001 0.2% |
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inverse-cholesky: 0.010 0.010 2.5% ||
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projections: 0.000 0.000 0.0% |
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rotate_psi_s: 0.000 0.000 0.0% |
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Set symmetry: 0.011 0.011 2.9% ||
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Stress: 0.006 0.000 0.0% |
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Stress tensor: 0.006 0.006 1.4% ||
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Other: 0.171 0.171 43.9% |-----------------|
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-----------------------------------------------------------
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Total: 0.390 100.0%
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Memory usage: 127.40 MiB
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Date: Fri Apr 18 04:29:26 2025
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