
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  26.7.0
 |___|_|             

User:   root@91ac212683e0
Date:   Fri Jul 10 10:43:49 2026
Arch:   x86_64
Pid:    12502
CWD:    /
units:  Angstrom and eV
cores:  1
OpenMP: False

Versions:
  Python: 3.13.5
  ASE:    3.29.0
  Numpy:  2.5.1
  Scipy:  1.18.0
  Libxc:  2.x.y

Paths:
  gpaw:  /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw
  _gpaw: /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/
        _gpaw.cpython-313-x86_64-linux-gnu.so
  ase:   /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/ase
  numpy: /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/numpy
  scipy: /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/scipy

Git-hashes:

OMP_NUM_THREADS: 1

Input parameters:
  basis: sz(dzp)
  convergence: {density: 0.01,
                eigenstates: 0.0001,
                energy: 0.001}
  h: 0.35
  kpts: {gamma: True,
         size: (2, 2, 2)}
  maxiter: 180
  mixer: {backend: pulay,
          beta: 0.05,
          method: separate,
          nmaxold: 3,
          weight: 50.0}
  mode: lcao
  occupations: {fixmagmom: False,
                name: fermi-dirac,
                width: 0.1}
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

species:
  Sr:
    name:    Strontium
    id:      1681cef0785a8ddd65899c0215808a0d
    Z:       38.0
    valence: 10
    core:    28
    charge:  0.0  # [|e|]
    file:    /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw_data/setups/Sr.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.40  # [Å]
      lmax: 2
    cutoffs:
      filter: 2.39  # [Å]
      core: 1.85  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   4s |  2.000 |     -40.883 |    1.291 |
    |   5s |  2.000 |      -3.525 |    1.291 |
    |   4p |  6.000 |     -22.826 |    1.291 |
    |    p |        |       4.386 |    1.291 |
    |    d |        |       0.000 |    1.254 |
  
    LCAO basis set for Sr:
      Name: sz(dzp)
      File: /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw_data/setups/Sr.dzp.basis.gz
      Number of radial functions: 5
      Number of spherical harmonics: 13
        l=0, rc=4.2969 Bohr: 4s-sz confined orbital
        l=0, rc=11.4688 Bohr: 5s-sz confined orbital
        l=1, rc=5.0781 Bohr: 4p-sz confined orbital
        l=1, rc=14.8281 Bohr: 5p-sz confined orbital
        l=2, rc=11.1875 Bohr: 4d-sz confined orbital
      Number of RI-basis functions 0

  Ti:
    name:    Titanium
    id:      d282db07e62ae71292040bf25b25ccdd
    Z:       22.0
    valence: 12
    core:    10
    charge:  0.0  # [|e|]
    file:    /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw_data/setups/Ti.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.38  # [Å]
      lmax: 2
    cutoffs:
      filter: 2.23  # [Å]
      core: 1.02  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   3s |  2.000 |     -62.623 |    1.270 |
    |   4s |  2.000 |      -4.466 |    1.270 |
    |   3p |  6.000 |     -38.862 |    1.058 |
    |   4p |  0.000 |      -1.466 |    1.058 |
    |   3d |  2.000 |      -4.258 |    1.058 |
    |    d |        |      22.953 |    1.058 |
  
    LCAO basis set for Ti:
      Name: sz(dzp)
      File: /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw_data/setups/Ti.dzp.basis.gz
      Number of radial functions: 5
      Number of spherical harmonics: 13
        l=0, rc=3.4375 Bohr: 3s-sz confined orbital
        l=0, rc=9.9062 Bohr: 4s-sz confined orbital
        l=1, rc=3.8906 Bohr: 3p-sz confined orbital
        l=1, rc=13.1094 Bohr: 4p-sz confined orbital
        l=2, rc=6.6250 Bohr: 3d-sz confined orbital
      Number of RI-basis functions 0

  O:
    name:    Oxygen
    id:      32ecd46bf208036f09c70b0ec9a88b78
    Z:       8.0
    valence: 6
    core:    2
    charge:  0.0  # [|e|]
    file:    /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw_data/setups/O.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.21  # [Å]
      lmax: 2
    cutoffs:
      filter: 1.17  # [Å]
      core: 0.83  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   2s |  2.000 |     -23.961 |    0.688 |
    |   2p |  4.000 |      -9.029 |    0.598 |
    |    s |        |       3.251 |    0.688 |
    |    p |        |      18.182 |    0.598 |
    |    d |        |       0.000 |    0.619 |
  
    LCAO basis set for O:
      Name: sz(dzp)
      File: /tmp/qforge_verify_1783679208/lib/python3.13/site-packages/gpaw_data/setups/O.dzp.basis.gz
      Number of radial functions: 2
      Number of spherical harmonics: 4
        l=0, rc=4.3438 Bohr: 2s-sz confined orbital
        l=1, rc=5.3906 Bohr: 2p-sz confined orbital
      Number of RI-basis functions 0

Reference energy: -115843.341193  # eV

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.001 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.01 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 0.0001 eV^2 / valence electron
 Maximum number of scf [iter]ations: 180
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 48

  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)
  ( 0  1  0)  ( 0  1  0)  ( 0  0  1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0 -1)
  ( 0  0  1)  ( 0  0 -1)  ( 0  1  0)  ( 0 -1  0)  ( 0  1  0)  ( 0 -1  0)

  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)
  ( 0 -1  0)  ( 0 -1  0)  ( 1  0  0)  ( 1  0  0)  ( 0  0  1)  ( 0  0  1)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 1  0  0)  (-1  0  0)

  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)  ( 0  0  1)  ( 0  0  1)
  ( 0  0 -1)  ( 0  0 -1)  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)
  ( 1  0  0)  (-1  0  0)  ( 0  0  1)  ( 0  0 -1)  ( 0  1  0)  ( 0 -1  0)

  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  (-1  0  0)  (-1  0  0)
  ( 1  0  0)  (-1  0  0)  ( 1  0  0)  (-1  0  0)  ( 0  1  0)  ( 0 -1  0)

  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)
  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  1  0)  ( 0 -1  0)  ( 1  0  0)  (-1  0  0)  ( 1  0  0)  (-1  0  0)

  ( 0  0 -1)  ( 0  0 -1)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)
  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 0  0  1)  ( 0  0  1)
  ( 0  1  0)  ( 0 -1  0)  ( 0  0  1)  ( 0  0 -1)  ( 1  0  0)  (-1  0  0)

  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  (-1  0  0)  (-1  0  0)
  ( 0  0 -1)  ( 0  0 -1)  (-1  0  0)  (-1  0  0)  ( 0  1  0)  ( 0  1  0)
  ( 1  0  0)  (-1  0  0)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  0  1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0 -1)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  1  0)  ( 0 -1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0  0  1)  ( 0  0 -1)

8 k-points: 2 x 2 x 2 Monkhorst-Pack grid + [1/4,1/4,1/4]
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/8
   1:     0.50000000    0.00000000    0.00000000          3/8
   2:     0.50000000    0.50000000    0.00000000          3/8
   3:     0.50000000    0.50000000    0.50000000          1/8

Wave functions: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

Occupation numbers: Fermi-Dirac:
  width: 0.1000  # eV
 

Eigensolver
   LCAO using direct dense diagonalizer 

Densities:
  Coarse grid: 12*12*12 grid
  Fine grid: 24*24*24 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  old densities: 3
  Width of damping distribution: 1.1
  Damping of long wavelength oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 24*24*24 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: [np.int64(0), np.int64(1), np.int64(2)]
    FST axes: []
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 346.12 MiB
  Calculator: 7.99 MiB
    Density: 3.20 MiB
      Arrays: 0.34 MiB
      Localized functions: 2.77 MiB
      Mixer: 0.08 MiB
    Hamiltonian: 0.44 MiB
      Arrays: 0.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.22 MiB
    Wavefunctions: 4.35 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.18 MiB
      P [aqMi]: 0.01 MiB
      BasisFunctions: 4.10 MiB
      Eigensolver: 0.00 MiB

Total number of cores used: 1

Number of atoms: 5
Number of atomic orbitals: 38
Number of bands in calculation: 28
Number of valence electrons: 40
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
   .---------.  
  /|         |  
 * |         |  
 | |         |  
 |O|   Ti    |  
 | .--O------.  
 |/    O    /   
 Sr--------*    

Atomic positions and initial magnetic moments

Positions:
   0 Sr     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     1.952500    1.952500    1.952500    ( 0.0000,  0.0000,  0.0000)
   2 O      1.952500    1.952500    0.000000    ( 0.0000,  0.0000,  0.0000)
   3 O      1.952500    0.000000    1.952500    ( 0.0000,  0.0000,  0.0000)
   4 O      0.000000    1.952500    1.952500    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    3.905000    0.000000    0.000000    12     0.3254
  2. axis:    yes    0.000000    3.905000    0.000000    12     0.3254
  3. axis:    yes    0.000000    0.000000    3.905000    12     0.3254

  Lengths:   3.905000   3.905000   3.905000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.3254

iter:   1 10:43:50   -32.253125        c
iter:   2 10:43:51   -30.598126        c -1.01
iter:   3 10:43:52   -26.607491        c -1.06
iter:   4 10:43:53   -26.542508        c -1.60
iter:   5 10:43:53   -26.586314        c -1.63
iter:   6 10:43:54   -26.569868        c -1.66
iter:   7 10:43:55   -26.557507c       c -2.30c

Converged after 7 iterations.

Dipole moment: (-4.938739, -4.938739, -4.938739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -115843.341193)

Kinetic:        +47.558667
Potential:      -25.931787
External:        +0.000000
XC:             -38.344440
Entropy (-ST):   -0.006403
Local:           -9.836746
SIC:             +0.000000
--------------------------
Free energy:    -26.560708
Extrapolated:   -26.557507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0    18      6.77638    1.99975
  0    19      6.77638    1.99975
  0    20      8.20043    0.01060
  0    21      8.20043    0.01060

  1    18      6.38051    2.00000
  1    19      6.38051    2.00000
  1    20      8.35016    0.00238
  1    21     10.31202    0.00000


Fermi level: 7.67694

Gap: 1.053 eV
Transition (v -> c):
  (s=0, k=3, n=19, [0.50, 0.50, 0.50]) -> (s=0, k=0, n=20, [0.00, 0.00, 0.00])
Direct/indirect transitions are different
Direct gap: 1.424 eV
Transition at: (s=0, k=0, n=19, [0.00, 0.00, 0.00])
Timing:                              incl.     excl.
-----------------------------------------------------------
Basic WFS set positions:             0.002     0.002   0.0% |
Basis functions set positions:       0.016     0.016   0.3% |
LCAO WFS Initialize:                 0.073     0.004   0.1% |
 Hamiltonian:                        0.068     0.000   0.0% |
  Atomic:                            0.060     0.000   0.0% |
   XC Correction:                    0.060     0.060   1.0% |
  Calculate atomic Hamiltonians:     0.001     0.001   0.0% |
  Communicate:                       0.000     0.000   0.0% |
  Hartree integrate/restrict:        0.000     0.000   0.0% |
  Initialize Hamiltonian:            0.000     0.000   0.0% |
  Poisson:                           0.004     0.000   0.0% |
   Communicate from 1D:              0.001     0.001   0.0% |
   Communicate from 2D:              0.000     0.000   0.0% |
   Communicate to 1D:                0.001     0.001   0.0% |
   Communicate to 2D:                0.001     0.001   0.0% |
   FFT 1D:                           0.000     0.000   0.0% |
   FFT 2D:                           0.001     0.001   0.0% |
  XC 3D grid:                        0.003     0.003   0.1% |
  vbar:                              0.000     0.000   0.0% |
P tci:                               0.037     0.037   0.6% |
SCF-cycle:                           5.359     0.004   0.1% |
 Density:                            3.738     0.000   0.0% |
  Atomic density matrices:           0.010     0.010   0.2% |
  Mix:                               0.008     0.008   0.1% |
  Multipole moments:                 0.001     0.001   0.0% |
  Normalize:                         0.000     0.000   0.0% |
  Pseudo density:                    3.719     0.001   0.0% |
   Calculate density matrix:         0.003     0.003   0.1% |
   Construct density:                3.708     3.708  62.4% |------------------------|
   Symmetrize density:               0.007     0.007   0.1% |
 Hamiltonian:                        0.430     0.000   0.0% |
  Atomic:                            0.401     0.003   0.0% |
   XC Correction:                    0.398     0.398   6.7% |--|
  Calculate atomic Hamiltonians:     0.006     0.006   0.1% |
  Communicate:                       0.000     0.000   0.0% |
  Hartree integrate/restrict:        0.001     0.001   0.0% |
  Poisson:                           0.011     0.001   0.0% |
   Communicate from 1D:              0.002     0.002   0.0% |
   Communicate from 2D:              0.002     0.002   0.0% |
   Communicate to 1D:                0.002     0.002   0.0% |
   Communicate to 2D:                0.002     0.002   0.0% |
   FFT 1D:                           0.001     0.001   0.0% |
   FFT 2D:                           0.002     0.002   0.0% |
  XC 3D grid:                        0.011     0.011   0.2% |
  vbar:                              0.000     0.000   0.0% |
 LCAO eigensolver:                   1.187     0.001   0.0% |
  Calculate projections:             0.002     0.002   0.0% |
  DenseAtomicCorrection:             0.005     0.005   0.1% |
  Distribute overlap matrix:         0.000     0.000   0.0% |
  Orbital Layouts:                   0.013     0.013   0.2% |
  Potential matrix:                  1.106     1.106  18.6% |------|
  Sum over cells:                    0.059     0.059   1.0% |
ST tci:                              0.071     0.071   1.2% |
Set symmetry:                        0.004     0.004   0.1% |
TCI: Evaluate splines:               0.135     0.135   2.3% ||
mktci:                               0.017     0.017   0.3% |
Other:                               0.225     0.225   3.8% |-|
-----------------------------------------------------------
Total:                                         5.939 100.0%

Memory usage: 367.24 MiB
Date: Fri Jul 10 10:43:55 2026
