
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-54
Date:   Wed Aug  9 02:28:59 2023
Arch:   x86_64
Pid:    443332
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Reading from triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

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

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 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: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 466.36 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 166.27 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 5.54 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 5.43 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 49
Number of valence electrons: 8
Bands to converge: occupied

... initialized

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 02:30:06   -13.145446  -9.18c -6.20c   -2.0000
iter:   2 02:30:20   -13.145446  -8.68c -6.45c   -2.0000
iter:   3 02:30:33   -13.145446c -10.91c -6.71c   -2.0000

Occupied states converged after 4 e/g evaluations

Converged after 3 iterations.

Dipole moment: (0.000000, -0.000012, 0.225052) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000004)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.490136)
   1 H  ( 0.000000,  0.000000, -0.009193)
   2 H  ( 0.000000,  0.000000, -0.009202)
   3 H  ( 0.000000,  0.000000, -0.009202)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +19.544450
Potential:      -19.728524
External:        +0.000000
XC:             -13.057334
Entropy (-ST):   +0.000000
Local:           +0.095962
SIC:             +0.000000
--------------------------
Free energy:    -13.145446
Extrapolated:   -13.145446

Spin contamination: 0.007390 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.81306    1.00000    -26.12485    1.00000
    1    -14.91409    1.00000    -15.57051    1.00000
    2    -14.91351    1.00000    -15.56957    1.00000
    3     -9.23559    0.00000    -12.75353    1.00000
    4     -1.44592    0.00000     -2.59678    1.00000
    5      0.25405    0.00000     -0.95532    0.00000
    6      0.25420    0.00000     -0.95508    0.00000
    7      1.68117    0.00000      0.27733    0.00000
    8      2.24500    0.00000      1.29378    0.00000
    9      2.24505    0.00000      1.31582    0.00000
   10      2.52920    0.00000      1.31586    0.00000
   11      3.17065    0.00000      2.16442    0.00000
   12      3.17079    0.00000      2.16461    0.00000
   13      4.72770    0.00000      3.61115    0.00000
   14      4.81014    0.00000      3.97235    0.00000
   15      4.81015    0.00000      3.97236    0.00000
   16      8.28106    0.00000      6.90913    0.00000
   17     10.09957    0.00000      9.18452    0.00000
   18     10.10128    0.00000      9.18829    0.00000
   19     10.10135    0.00000      9.18842    0.00000
   20     11.53288    0.00000     10.44498    0.00000
   21     11.88144    0.00000     10.84505    0.00000
   22     11.88159    0.00000     10.84526    0.00000
   23     12.88111    0.00000     11.84473    0.00000
   24     12.88111    0.00000     11.84476    0.00000
   25     15.71662    0.00000     14.12376    0.00000
   26     17.40435    0.00000     16.39942    0.00000
   27     17.40464    0.00000     16.39994    0.00000
   28     21.24119    0.00000     20.33743    0.00000
   29     23.18158    0.00000     22.36431    0.00000
   30     23.18216    0.00000     22.36520    0.00000
   31     26.48055    0.00000     24.17554    0.00000
   32     37.13149    0.00000     36.56427    0.00000
   33     37.13186    0.00000     36.56492    0.00000
   34     41.68768    0.00000     41.25981    0.00000
   35     42.39411    0.00000     41.36457    0.00000
   36     44.86277    0.00000     44.14361    0.00000
   37     44.86292    0.00000     44.14410    0.00000
   38     47.98770    0.00000     46.85417    0.00000
   39     50.84298    0.00000     49.74472    0.00000
   40     50.84321    0.00000     49.74486    0.00000
   41     51.87109    0.00000     51.12096    0.00000
   42     51.87214    0.00000     51.12098    0.00000
   43     58.74669    0.00000     56.66960    0.00000
   44     64.65186    0.00000     63.36101    0.00000
   45     64.65529    0.00000     63.36129    0.00000
   46     69.02608    0.00000     67.48637    0.00000
   47     77.12647    0.00000     75.94005    0.00000
   48     77.13155    0.00000     75.94165    0.00000

Fermi level: inf

Timing:                                       incl.     excl.
--------------------------------------------------------------------
Basic WFS set positions:                      0.001     0.000   0.0% |
 Redistribute:                                0.000     0.000   0.0% |
Basis functions set positions:                0.112     0.112   0.0% |
FD Hessian vector product:                 1243.466     0.172   0.0% |
 Calculate gradients:                        47.944     0.031   0.0% |
  Construct Gradient Matrix:                  0.243     0.169   0.0% |
   Residual:                                  0.074     0.074   0.0% |
  DenseAtomicCorrection:                      0.197     0.197   0.0% |
  Distribute overlap matrix:                 13.940    13.940   1.0% |
  Potential matrix:                          33.266    33.266   2.5% ||
  Sum over cells:                             0.267     0.267   0.0% |
 Density:                                   146.458     0.005   0.0% |
  Atomic density matrices:                    5.994     5.994   0.4% |
  Mix:                                       92.270    92.270   6.8% |--|
  Multipole moments:                          3.692     3.692   0.3% |
  Normalize:                                  5.041     5.041   0.4% |
  Pseudo density:                            39.456     0.601   0.0% |
   Calculate density matrix:                  0.089     0.089   0.0% |
   Construct density:                        38.742    38.742   2.9% ||
   Symmetrize density:                        0.024     0.024   0.0% |
 Hamiltonian:                              1042.307     1.487   0.1% |
  Atomic:                                    12.283    12.283   0.9% |
   XC Correction:                             0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:              2.755     2.755   0.2% |
  Communicate:                               11.054    11.054   0.8% |
  Hartree integrate/restrict:                39.776    39.776   2.9% ||
  New Kinetic Energy:                         2.313     2.255   0.2% |
   Pseudo part:                               0.058     0.058   0.0% |
  Poisson:                                  188.200     8.311   0.6% |
   Communicate from 1D:                      28.955    28.955   2.1% ||
   Communicate from 2D:                      28.111    28.111   2.1% ||
   Communicate to 1D:                        28.048    28.048   2.1% ||
   Communicate to 2D:                        31.687    31.687   2.3% ||
   FFT 1D:                                   19.529    19.529   1.4% ||
   FFT 2D:                                   43.558    43.558   3.2% ||
  XC 3D grid:                               780.953   780.953  57.7% |----------------------|
  vbar:                                       3.485     3.485   0.3% |
 Unitary rotation:                            6.585     0.069   0.0% |
  Broadcast u_nn:                             6.230     6.230   0.5% |
  Calculate projections:                      0.012     0.012   0.0% |
  Pade Approximants:                          0.274     0.274   0.0% |
Initial Krylov subspace:                      0.423     0.422   0.0% |
 Modified Gram-Schmidt:                       0.001     0.001   0.0% |
Krylov subspace augmentation:                 0.675     0.071   0.0% |
 Modified Gram-Schmidt:                       0.555     0.555   0.0% |
 New directions:                              0.049     0.049   0.0% |
LCAO WFS Initialize:                         13.336     0.000   0.0% |
 Density initialized from wave functions:     1.055     0.773   0.1% |
  Calculate density matrix:                   0.000     0.000   0.0% |
  Construct density:                          0.282     0.282   0.0% |
  Symmetrize density:                         0.000     0.000   0.0% |
 Hamiltonian:                                12.281     0.029   0.0% |
  Atomic:                                     0.117     0.117   0.0% |
   XC Correction:                             0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:              0.054     0.054   0.0% |
  Communicate:                                0.135     0.135   0.0% |
  Hartree integrate/restrict:                 0.461     0.461   0.0% |
  Poisson:                                    2.246     0.071   0.0% |
   Communicate from 1D:                       0.303     0.303   0.0% |
   Communicate from 2D:                       0.348     0.348   0.0% |
   Communicate to 1D:                         0.382     0.382   0.0% |
   Communicate to 2D:                         0.387     0.387   0.0% |
   FFT 1D:                                    0.212     0.212   0.0% |
   FFT 2D:                                    0.542     0.542   0.0% |
  XC 3D grid:                                 9.162     9.162   0.7% |
  vbar:                                       0.077     0.077   0.0% |
P tci:                                        0.002     0.002   0.0% |
Preconditioner calculation:                   0.195     0.195   0.0% |
Rayleigh matrix diagonalization:              0.025     0.025   0.0% |
Rayleigh matrix formation:                    0.003     0.003   0.0% |
Redistribute:                                 0.001     0.001   0.0% |
Residual calculation:                         0.002     0.002   0.0% |
Ritz vector calculation:                      0.001     0.001   0.0% |
SCF-cycle:                                   68.106     1.252   0.1% |
 Density:                                     1.086     0.000   0.0% |
  Atomic density matrices:                    0.076     0.076   0.0% |
  Mix:                                        0.671     0.671   0.0% |
  Multipole moments:                          0.027     0.027   0.0% |
  Normalize:                                  0.029     0.029   0.0% |
  Pseudo density:                             0.284     0.002   0.0% |
   Calculate density matrix:                  0.000     0.000   0.0% |
   Construct density:                         0.282     0.282   0.0% |
   Symmetrize density:                        0.000     0.000   0.0% |
 Direct Minimisation step:                   53.678     0.001   0.0% |
  Broadcast gradients:                        0.000     0.000   0.0% |
  Calculate gradients:                        2.111     0.001   0.0% |
   Construct Gradient Matrix:                 0.006     0.004   0.0% |
    Residual:                                 0.002     0.002   0.0% |
   DenseAtomicCorrection:                     0.001     0.001   0.0% |
   Distribute overlap matrix:                 0.599     0.599   0.0% |
   Potential matrix:                          1.480     1.480   0.1% |
   Sum over cells:                            0.023     0.023   0.0% |
  Density:                                    4.492     0.000   0.0% |
   Atomic density matrices:                   0.107     0.107   0.0% |
   Mix:                                       2.947     2.947   0.2% |
   Multipole moments:                         0.084     0.084   0.0% |
   Normalize:                                 0.189     0.189   0.0% |
   Pseudo density:                            1.165     0.028   0.0% |
    Calculate density matrix:                 0.001     0.001   0.0% |
    Construct density:                        1.136     1.136   0.1% |
    Symmetrize density:                       0.000     0.000   0.0% |
  Get Search Direction:                       0.001     0.001   0.0% |
  Hamiltonian:                               46.858     0.057   0.0% |
   Atomic:                                    0.586     0.586   0.0% |
    XC Correction:                            0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:             0.158     0.158   0.0% |
   Communicate:                               0.369     0.369   0.0% |
   Hartree integrate/restrict:                1.648     1.648   0.1% |
   New Kinetic Energy:                        0.108     0.108   0.0% |
    Pseudo part:                              0.001     0.001   0.0% |
   Poisson:                                   8.131     0.448   0.0% |
    Communicate from 1D:                      1.232     1.232   0.1% |
    Communicate from 2D:                      1.268     1.268   0.1% |
    Communicate to 1D:                        1.239     1.239   0.1% |
    Communicate to 2D:                        1.326     1.326   0.1% |
    FFT 1D:                                   0.799     0.799   0.1% |
    FFT 2D:                                   1.818     1.818   0.1% |
   XC 3D grid:                               35.617    35.617   2.6% ||
   vbar:                                      0.183     0.183   0.0% |
  Preconditioning::                           0.002     0.002   0.0% |
  Unitary rotation:                           0.214     0.002   0.0% |
   Broadcast u_nn:                            0.205     0.205   0.0% |
   Calculate projections:                     0.000     0.000   0.0% |
   Pade Approximants:                         0.007     0.007   0.0% |
 Get canonical representation:                0.473     0.001   0.0% |
  Calculate projections:                      0.000     0.000   0.0% |
  DenseAtomicCorrection:                      0.000     0.000   0.0% |
  Diagonalize and rotate:                     0.002     0.002   0.0% |
  Distribute overlap matrix:                  0.110     0.110   0.0% |
  Potential matrix:                           0.359     0.359   0.0% |
  Sum over cells:                             0.001     0.001   0.0% |
 Hamiltonian:                                11.616     0.024   0.0% |
  Atomic:                                     0.140     0.140   0.0% |
   XC Correction:                             0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:              0.052     0.052   0.0% |
  Communicate:                                0.112     0.112   0.0% |
  Hartree integrate/restrict:                 0.393     0.393   0.0% |
  New Kinetic Energy:                         0.028     0.028   0.0% |
   Pseudo part:                               0.000     0.000   0.0% |
  Poisson:                                    2.107     0.105   0.0% |
   Communicate from 1D:                       0.357     0.357   0.0% |
   Communicate from 2D:                       0.267     0.267   0.0% |
   Communicate to 1D:                         0.326     0.326   0.0% |
   Communicate to 2D:                         0.346     0.346   0.0% |
   FFT 1D:                                    0.222     0.222   0.0% |
   FFT 2D:                                    0.484     0.484   0.0% |
  XC 3D grid:                                 8.728     8.728   0.6% |
  vbar:                                       0.032     0.032   0.0% |
 Orthonormalize:                              0.001     0.000   0.0% |
  Orthonormalize:                             0.001     0.001   0.0% |
ST tci:                                       0.002     0.002   0.0% |
Set symmetry:                                 0.000     0.000   0.0% |
TCI: Evaluate splines:                        1.706     1.706   0.1% |
mktci:                                        0.001     0.001   0.0% |
Other:                                       25.393    25.393   1.9% ||
--------------------------------------------------------------------
Total:                                               1353.449 100.0%

Memory usage: 776.30 MiB
Date: Wed Aug  9 02:51:33 2023
