                                                                          
    $$\                                                                   
    $$ |                                                                  
    $$ |     $$\   $$\ $$$$$$\$$$$\   $$$$$$\  $$$$$$$\                   
    $$ |     $$ |  $$ |$$  _$$  _$$\ $$  __$$\ $$  __$$\                  
    $$ |     $$ |  $$ |$$ / $$ / $$ |$$$$$$$$ |$$ |  $$ |                 
    $$ |     $$ |  $$ |$$ | $$ | $$ |$$   ____|$$ |  $$ |                 
    $$$$$$$$\\$$$$$$  |$$ | $$ | $$ |\$$$$$$$\ $$ |  $$ |                 
    \________|\______/ \__| \__| \__| \_______|\__|  \__|                 
                                                                          
                      Fork Lumen 2.1.0                                    
                          Branch is                                       
           MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build                         
                  http://www.lumen-code.org                               
 
 09/16/2026 at 16:58 yambo_nl @ cn13.lthpc.com

 [01] MPI/OPENMP structure, Files & I/O Directories
 ==================================================

 Cores-Threads       : 256(CPU)-1(threads)
 MPI Cores           :  256
 Threads per core    :  1
 Threads total       :  256
 Nodes Computing     :  2
 Nodes IO            :  1

 Fragmented WFs      : yes
 CORE databases      : .
 Additional I/O      : .
 Communications      : shg-ipa_files
 Input file          : shg-ipa_files/shg-ipa.in
 Report file         : shg-ipa_files/r-shg-ipa_rim_cut_nloptics
 Verbose log/report  : no
 Log files           : shg-ipa_files/LOG

 Job   string        : shg-ipa

 Precision           : DOUBLE
  
 [RD./SAVE//ns.db1]--------------------------------------------------------------
  Bands                                            :  250
  K-points                                         :  162
  G-vectors                                        :  188969 [RL space]
  Components                                       :  23638 [wavefunctions]
  Symmetries                                       :  2 [spatial]
  Spinor components                                :  2
  Spin polarizations                               :  1
  Temperature                                      :  0.000000 [eV]
  Electrons                                        :  74.00000
  WF G-vectors                                     :  28887
  Max atoms/species                                :  2
  No. of atom species                              :   4
  Exact exchange fraction in XC                    :  0.240000
  Exact exchange screening in XC                   :  0.150000
  Magnetic symmetries                              : no
 - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -

 [02] CORE Variables Setup
 =========================


  [02.01] Unit cells
  ==================


  [WARNING] No crystal structure fits the given cell
  Cell kind             :  Unknown
  Atoms in the cell     :  Cr  Cr  S  I
  number of Cr atoms    :  1
  number of Cr atoms    :  1
  number of S  atoms    :  2
  number of I  atoms    :  2

  List of atomic masses
  Mass of Cr    :  51.99610
  Mass of Cr    :  51.99610
  Mass of S     :  32.06600
  Mass of I     :  126.9045

  List of atomic coordinates    : [cc]
  Cr1       :   3.54329   0.00000  21.19075  order 1
  Cr1       :   0.00000   4.54183  25.03951  order 2
  S1       :   3.54329   4.54183  22.05509  order 3
  S2       :   0.00000   0.00000  24.17516  order 4
  I1       :   0.00000   0.00000  17.40096  order 5
  I2       :   3.54329   4.54183  28.82929  order 6

  Alat factors          :   7.08659   9.08365  46.70002 [a.u.]
  Direct lattice volume :   3006.18    [a.u.]
  Direct lattice vectors:  A[ 1 ]  A[ 2 ]  A[ 3 ]
   A[ 1 ]:  1.000000  0.000000  0.000000  [iru]
   A[ 2 ]:  0.000000  1.000000  0.000000  [iru]
   A[ 3 ]:  0.000000  0.000000  1.000000  [iru]

  Recip. lattice volume :  0.082513 [a.u.]
  Recip. lattice vectors:  B[ 1 ]  B[ 2 ]  B[ 3 ]
   B[ 1 ]:  1.000000  0.000000  0.000000  [iku]
   B[ 2 ]:  0.000000  1.000000  0.000000  [iku]
   B[ 3 ]:  0.000000  0.000000  1.000000  [iku]
   

  [02.02] Symmetries
  ==================

  Group table correct   : yes
  Inversion symmetry    : no
  Spatial inversion     : no
  K-space Time-reversal : no
  Magnetic symmetries   : no
  Symmorphyc symmetries : yes
   

  Symmetries list
  Symmetries units      :  [cc]

   [S 1]:  1.000000  0.000000  0.000000  0.000000  1.000000  0.000000  0.000000  0.000000  1.000000
   [S 2]:  1.000000  0.000000  0.000000  0.000000 -1.000000  0.000000  0.000000  0.000000  1.000000

  [WARNING] Detecting no SOC point group
   
  Point group is        : C_s (m)
   
  Number of classes        :  2
  Number of real classes   :  2
  Symmetries per class     :  1  1
  Name of classes          : E s
  Syms indexes in class E    :  1
  Syms indexes in class s    :  2
   
  Number of rapresentations:  2
   
    Character table
  Irrep/Syms     :     E     s
  A'             :  1.00  1.00
  A''            :  1.00 -1.00
   

  [02.03] Reciprocal space
  ========================

  nG shells         :  24986
  nG charge         :  188969
  nG WFs            :  28887  23597
  nC WFs           :  23638

  G-vecs. in first (and last) 80 shells:  [ Number ]
    1   3   5   7   9  11  13  17  21
    25   27   31   33   37   41   43   47   51
    55   59   61   65   69   77   85   89   97
   101  103  111  115  119  127  129  131  139
   143  147  151  155  159  167  169  173  177
   181  185  193  197  201  203  207  211  219
   227  235  239  247  251  259  261  265  273
   277  279  287  291  295  299  307  311  315
    319   327   331   333   341   345   349   357
  ...
   188309  188317  188333  188341  188357  188365  188373  188381  188389
   188397  188405  188413  188421  188425  188433  188437  188441  188449
   188457  188465  188473  188481  188489  188497  188505  188513  188521
   188529  188545  188553  188561  188565  188573  188581  188589  188597
   188605  188613  188621  188629  188637  188645  188653  188661  188669
   188677  188685  188693  188701  188709  188717  188725  188741  188749
   188757  188765  188773  188781  188797  188805  188809  188813  188817
   188825  188833  188841  188849  188857  188865  188873  188881  188889
   188905  188913  188921  188929  188937  188941  188949  188957  188969

  E charge         :  119.9999  [Ha]
  E WFs            :  29.99258  [Ha]

  Shell energy in first (and last) 80 shells:  [ mHa ]
     0.0000    9.0510   36.2039   81.4588  144.8157  226.2745  239.2262  248.2772  275.4301
   320.6850  325.8353  384.0419  393.0569  402.1078  429.2608  443.4980  465.5007  474.5157
   537.8725  565.0615  579.2627  619.3314  632.2831  641.3340  668.4870  682.7242  713.7419
   718.8921  733.1294  777.0987  818.4889  836.5549  858.5576  905.0980  956.9048  958.1183
    965.956      972.320      972.356      993.109      1038.36      1075.78      1095.17      1101.72      1126.19   
    1144.32      1183.18      1211.55      1282.74      1298.15      1303.34      1334.39      1349.96      1359.01   
    1365.41      1386.17      1400.40      1431.42      1488.23      1494.78      1529.62      1536.17      1537.38   
    1542.57      1572.23      1576.24      1581.28      1608.43      1653.69      1675.80      1690.03      1696.40   
    1717.04      1727.45      1768.84      1773.99      1793.46      1798.50      1811.45      1820.50   
  ...
    119730.      119731.      119738.      119738.      119741.      119742.      119747.      119752.      119754.   
    119756.      119758.      119764.      119766.      119774.      119775.      119777.      119780.      119785.   
    119789.      119790.      119793.      119794.      119799.      119800.      119804.      119804.      119809.   
    119810.      119811.      119817.      119822.      119824.      119833.      119842.      119843.      119845.   
    119846.      119847.      119848.      119849.      119872.      119873.      119875.      119879.      119889.   
    119890.      119894.      119899.      119900.      119902.      119903.      119908.      119909.      119913.   
    119918.      119919.      119925.      119925.      119928.      119934.      119938.      119944.      119944.   
    119949.      119949.      119951.      119957.      119958.      119959.      119960.      119964.      119970.   
    119972.      119973.      119973.      119975.      119977.      119980.      119997.      119998.      120000.   

  [02.04] K-grid lattice
  ======================

  Compatible Grid is   : 2D
  Base K vectors       :  K_min[ 1 ]  K_min[ 2 ]  K_min[ 3 ]
  K_min[ 1 ] :  0.000000  0.062500  0.000000 [rlu]
  K_min[ 2 ] : -0.055556  0.000000  0.000000 [rlu]
  Grid dimensions      :  16  18
  K lattice UC volume  :  0.286505E-3 [a.u.]

  [02.05] Energies & Occupations
  ==============================

  [X] === General ===
  [X] Electronic Temperature                        :  0.000000  0.000000 [eV K]
  [X] Bosonic    Temperature                        :  0.000000  0.000000 [eV K]
  [X] Finite Temperature mode                       : no
  [X] El. density                                   :  0.16612E+24 [cm-3]
  [X] Fermi Level                                   : -2.165755 [eV]

  [X] === Gaps and Widths ===
  [X] Conduction Band Min                           :  1.061576 [eV]
  [X] Valence Band Max                              :  0.000000 [eV]
  [X] Filled Bands                                  :   74
  [X] Empty Bands                                   :   75  250
  [X] Direct Gap                                    :  1.129818 [eV]
  [X] Direct Gap localized at k                     :  1
  [X] Indirect Gap                                  :  1.061576 [eV]
  [X] Indirect Gap between kpts                     :    1   82
  [X] Last valence band width                       :  1.170370 [eV]
  [X] 1st conduction band width                     :  1.280875 [eV]
   
   

 [03] Transferred momenta grid and indexing
 ==========================================

 [RD./SAVE//ndb.kindx]-----------------------------------------------------------
  Fragmentation                                    : no
  Polarization last K ( bz)                        :  288
  Polarization last K (ibz)                        :  162
  QP states                                        :    1  162
  X grid is uniform                                : yes
  Grids (string)                                   :  X S minus_q
  Grids (int-vector)                               :  1  0  0  1
 - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -

 IBZ Q-points                                      :  162
 BZ  Q-points                                      :  288

 K/Q-points units:
 rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units

 Q [  1]        [rlu]:  0.000000  0.000000  0.000000
 Q [  2]        [rlu]:  0.000000  0.062500  0.000000
 Q [  3]        [rlu]:  0.000000  0.125000  0.000000
 Q [  4]        [rlu]:  0.000000  0.187500  0.000000
 Q [  5]        [rlu]:  0.000000  0.250000  0.000000
 Q [  6]        [rlu]:  0.000000  0.312500  0.000000
 Q [  7]        [rlu]:  0.000000  0.375000  0.000000
 Q [  8]        [rlu]:  0.000000  0.437500  0.000000
 Q [  9]        [rlu]:  0.000000 -0.500000  0.000000
 Q [ 10]        [rlu]:  0.055556  0.000000  0.000000
 Q [ 11]        [rlu]:  0.055556  0.062500  0.000000
 Q [ 12]        [rlu]:  0.055556  0.125000  0.000000
 Q [ 13]        [rlu]:  0.055556  0.187500  0.000000
 Q [ 14]        [rlu]:  0.055556  0.250000  0.000000
 Q [ 15]        [rlu]:  0.055556  0.312500  0.000000
 Q [ 16]        [rlu]:  0.055556  0.375000  0.000000
 Q [ 17]        [rlu]:  0.055556  0.437500  0.000000
 Q [ 18]        [rlu]:  0.055556 -0.500000  0.000000
 Q [ 19]        [rlu]:  0.111111  0.000000  0.000000
 Q [ 20]        [rlu]:  0.111111  0.062500  0.000000
 Q [ 21]        [rlu]:  0.111111  0.125000  0.000000
 Q [ 22]        [rlu]:  0.111111  0.187500  0.000000
 Q [ 23]        [rlu]:  0.111111  0.250000  0.000000
 Q [ 24]        [rlu]:  0.111111  0.312500  0.000000
 Q [ 25]        [rlu]:  0.111111  0.375000  0.000000
 Q [ 26]        [rlu]:  0.111111  0.437500  0.000000
 Q [ 27]        [rlu]:  0.111111 -0.500000  0.000000
 Q [ 28]        [rlu]:  0.166667  0.000000  0.000000
 Q [ 29]        [rlu]:  0.166667  0.062500  0.000000
 Q [ 30]        [rlu]:  0.166667  0.125000  0.000000
 Q [ 31]        [rlu]:  0.166667  0.187500  0.000000
 Q [ 32]        [rlu]:  0.166667  0.250000  0.000000
 Q [ 33]        [rlu]:  0.166667  0.312500  0.000000
 Q [ 34]        [rlu]:  0.166667  0.375000  0.000000
 Q [ 35]        [rlu]:  0.166667  0.437500  0.000000
 Q [ 36]        [rlu]:  0.166667 -0.500000  0.000000
 Q [ 37]        [rlu]:  0.222222  0.000000  0.000000
 Q [ 38]        [rlu]:  0.222222  0.062500  0.000000
 Q [ 39]        [rlu]:  0.222222  0.125000  0.000000
 Q [ 40]        [rlu]:  0.222222  0.187500  0.000000
 Q [ 41]        [rlu]:  0.222222  0.250000  0.000000
 Q [ 42]        [rlu]:  0.222222  0.312500  0.000000
 Q [ 43]        [rlu]:  0.222222  0.375000  0.000000
 Q [ 44]        [rlu]:  0.222222  0.437500  0.000000
 Q [ 45]        [rlu]:  0.222222 -0.500000  0.000000
 Q [ 46]        [rlu]:  0.277778  0.000000  0.000000
 Q [ 47]        [rlu]:  0.277778  0.062500  0.000000
 Q [ 48]        [rlu]:  0.277778  0.125000  0.000000
 Q [ 49]        [rlu]:  0.277778  0.187500  0.000000
 Q [ 50]        [rlu]:  0.277778  0.250000  0.000000

 Remaining 112 points informations can be written running with -fatlog


 [04] Dipoles
 ============


  [04.01] Setup: observables and procedures
  =========================================

   System with reduced dimensionality
   Smallest q vectors (crystal coordinates) :
        0.055556      0.062500      0.000000
   Smallest g0 vector in each direction: positive:   33   13    3
                                         negative:   32   12    2
   Lenght of G vectors in each direction:     0.88663053    0.69170253    0.13454353
  k-points (mappend, not mapped):  288    0
  Gamma centered grid
  Number of k-point in each direction:  18  16   1
   Smallest g0 vector in each direction: positive:   33   13    3
                                         negative:   32   12    2
  [WF-Overlaps loader] Normalization (few states)  min/max  :  0.28600E-17   1.0000    


  [WARNING] Covariant Dipoles not in 3d. Assuming non periodic system.
  Using forth order approximation for covariant dipoles

  [WARNING] Real space dipoles not calculate in non-linear or floquet dynamics
  [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
   Fragmentation                                    : yes
  - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -
  [WR./shg-ipa//ndb.dipoles]------------------------------------------------------
   Brillouin Zone Q/K grids (IBZ/BZ)                :  162  288  162  288
   RL vectors                                       :  28887 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP band range                                   :    1   84
   DIP band range limits                            :   84    1
   DIP e/h energy range                             : -1.000000 -1.000000 [eV]
   RL vectors in the sum                            :  28887
   [r,Vnl] included                                 : yes
   Bands ordered                                    : no
   Direct v evaluation                              : yes
   Approach used                                    : Covariant
   Dipoles computed                                 : S R [covariant] P V [G-space] R_z [X-space]
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -
  [WR./shg-ipa//ndb.Overlap]------------------------------------------------------
   Brillouin Zone Q/K grids (IBZ/BZ)                :  162  288  162  288
   RL vectors                                       :  28887 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP nbands                                       :   84
   RL vectors in the sum                            :  28887
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -

 Timing [Min/Max/Average]: 02m-59s/02m-59s/02m-59s

 [05] NL Initialization
 ======================

 [NL] Non-linear optics configuration
 [NL] Loop on frequencies/angles of the first field

 [WARNING] Variable Field1_Freq is ignored
 Radiative life-time sets equal to the phase lifetime: 6.582119 fs
 Total simulation time       :  100.0000 [fs]
 Simulation time step        :  0.010000 [fs]
 Correlation in the reponse functions: IPA

  [05.01] Messaging
  =================

  ---General---
  Integrator                 : INVINT
  Simulation time            : 100.00000 [fs]
  Step length                :  0.010000 [fs]
  NE Steps                   :  10001
  Correlation                IPA
  Damping                    :  0.200000 [eV]
  Dephasing                  :  6.582119 [fs]
  Radiative LifeTime         :  6.582119 [fs]
  Efield                     SOFTSIN
  Efield width               :  0.000000 [fs]
  Efield frequency           :  0.100000 [eV]
  Efield Amplitude      [V/m]:  0.194095E+7
  Pond. Energy        [eV/mu]:  0.717667E-5
  Adiabatic param      [1/mu]:  0.717667E-4
  Efield T_0                 :  0.000000 [fs]
  Frequencies range          :  1.000000  2.000000
  Frequencies steps          :   50
  Frequency   step           :  0.020000
  Number of angles           : 0
  Use Dipoles                   : no
  Induced Field                 : no
  Force Snd Order Dipoles       : no
  Evaluate Current              : no
  Symmetrize current and pol    : yes
  Fast parallelization (vel-IPA): no
  [RD./shg-ipa//ndb.dipoles]------------------------------------------------------
   Brillouin Zone Q/K grids (IBZ/BZ)                :  162  288  162  288
   RL vectors                                       :  28887 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP band range                                   :    1   84
   DIP band range limits                            :   84    1
   DIP e/h energy range                             : -1.000000 -1.000000 [eV]
   RL vectors in the sum                            :  28887
   [r,Vnl] included                                 : yes
   Bands ordered                                    : no
   Direct v evaluation                              : yes
   Approach used                                    : Covariant
   Dipoles computed                                 : S R [covariant] P V [G-space] R_z [X-space]
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -
  [RD./shg-ipa//ndb.Overlap]------------------------------------------------------
   Brillouin Zone Q/K grids (IBZ/BZ)                :  162  288  162  288
   RL vectors                                       :  28887 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP nbands                                       :   84
   RL vectors in the sum                            :  28887
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -

 Timing [Min/Max/Average]: 03s/03s/03s

 [06] NL Start and Restart
 =========================

  
  * * * Polarization * * *
 ==========================
  Volume     3006.17839201 bohr^3
  Direction 1
  Numer of k-points per string  18
  Numer of different strings    16
  Electronic Phase        0.49999830   mod(2)
  Ionic      Phase        0.50000000   mod(1)
  Total      Phase       -0.00000170   mod(1)
  Polarization       -0.00001208  mod( 7.08658800) (e/Volume).bohr
  Polarization       -0.00000000  mod( 0.00235734) e/bohr^2
  Polarization       -0.00000023  mod( 0.13487471) C/m^2
  
  Direction 2
  Numer of k-points per string  16
  Numer of different strings    18
  Electronic Phase       -0.05555555   mod(2)
  Ionic      Phase        0.50000000   mod(1)
  Total      Phase        0.44444445   mod(1)
  Polarization        4.03717880  mod( 9.08365228) (e/Volume).bohr
  Polarization        0.00134296  mod( 0.00302166) e/bohr^2
  Polarization        0.07683716  mod( 0.17288362) C/m^2
  
  The total polarization has module 1
  
  
  * * * Non-linear dynamics parameters * * *
 ============================================
  Initial Polarization      :  0.001179  0.000000  0.000000
  Initial <Dip_x/y/z>       :  0.11311E-17 -0.13179E-20   0.0000    
 [WR./shg-ipa//ndb.Nonlinear]----------------------------------------------------
  Brillouin Zone Q/K grids (IBZ/BZ)                :  162  288  162  288
  RL vectors                                       :  188969 [WF]
  Global Gauge                                     : length
  [RT] Time steps                                  :  10001
  [RT] Time step                                   :  0.010000 [fs]
  [NL] Damping                                     :  0.200000 [eV]
  [NL] Bands  range                                :   65   84
  [NL] Energy range                                :  1.000000  2.000000
  [NL] Number of freqs                             :   50
  Rotation axis                                    :  0.000000  0.000000  0.000000
  Initial versor (for rotation)                    :  0.000000  0.000000  0.000000
  [NL] Number of angles                            : 0
  [NL] Max rotation angle                          :  360.0000
  [NL] Force 2nd approx                            : no
  [NL] Use DIPOLES                                 : no
  [NL] Evaluate currrent and store on disk         : no
  [NL] Induced Field                               : no
  [NL] Number of G in HARTREE                      :  188969
  [NL] Number of G in EXCHANGE(DFT)                :  188969
  [NL] Number of G in LSEX                         : 0
  [NL] Radiative Life-Time                         :  272.1138
  [RT] Integrator                                  : INVINT
  [NL] Correlation                                 : IPA
  [FIELDs] Type                                    : SOFTSIN
  [FIELDs] Versor                                  :  1.000000  0.000000  0.000000
  [FIELDs] Intensity                               :   1000.00    [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency                               :  0.100000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : SOFTSIN
  [FIELDs] Versor                                  :  1.000000  0.000000  0.000000
  [FIELDs] Intensity                               :   1000.00    [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency                               :  1.020000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
 - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -
  [FIELDs] Type                                    : SOFTSIN
  [FIELDs] Versor                                  :  1.000000  0.000000  0.000000
  [FIELDs] Intensity                               :   1000.00    [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency                               :  1.340000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
 - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -
  [FIELDs] Type                                    : SOFTSIN
  [FIELDs] Versor                                  :  1.000000  0.000000  0.000000
  [FIELDs] Intensity                               :   1000.00    [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency                               :  1.660000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
 - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -
  [FIELDs] Type                                    : SOFTSIN
  [FIELDs] Versor                                  :  1.000000  0.000000  0.000000
  [FIELDs] Intensity                               :   1000.00    [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency                               :  1.980000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
 - S/N 004188 ---------------------------------------------- v.05.04.00 r.27499 -

 Timing [Min/Max/Average]: 10h-26m/10h-26m/10h-26m

 [07] Timing Overview
 ====================

 Clock: global (MAX - min (if any spread is present) clocks)
                        io_WF :     28.6714s P129 (  200 calls,   0.143 sec avg) [MAX]     16.4524s P29 (   62 calls,   0.265 sec avg) [min]
                      io_GROT :      0.4482s P211 (    3 calls, 149.408 msec avg) [MAX]      0.3159s P40 (    3 calls, 105.314 msec avg) [min]
                     io_QINDX :      0.3083s P239 (    2 calls, 154.167 msec avg) [MAX]      0.1652s P226 (    2 calls,  82.597 msec avg) [min]
                   io_COL_CUT :      0.0645s P211 [MAX]      0.0001s P180 [min]
                        io_HF :      0.1111s P229 [MAX]      0.0001s P171 [min]
                   io_DIPOLES :      2.6904s P129 (   59 calls,   0.046 msec avg) [MAX]      0.5121s P195 (   58 calls,   8.829 msec avg) [min]
                  io_KB_pwscf :      5.5841s P65 (   44 calls,   0.127 msec avg) [MAX]      0.2417s P240 (    3 calls,  80.570 msec avg) [min]
                 io_KB_abinit :      0.0005s P241 [MAX]      0.0000s P212 [min]
                         io_X :      0.1383s P156 (    5 calls,  27.669 msec avg) [MAX]      0.0002s P211 (    5 calls,   0.043 msec avg) [min]
             io_ATMPROJ_pwscf :      0.0007s P110 [MAX]      0.0003s P182 [min]
               io_Double_Grid :      0.0838s P53 (    2 calls,  41.877 msec avg) [MAX]      0.0161s P246 (    2 calls,   8.067 msec avg) [min]
             io_RT_components :      0.1070s P185 (    2 calls,  53.479 msec avg) [MAX]      0.0284s P25 (    2 calls,  14.187 msec avg) [min]
                io_COLLISIONS :      0.1143s P139 (    3 calls,  38.115 msec avg) [MAX]      0.0129s P124 (    3 calls,   4.314 msec avg) [min]
                io_full_SYMMs :      0.0286s P221 [MAX]      0.0082s P116 [min]
                      Dipoles :    179.3275s P96 [MAX]    179.3274s P196 [min]
      IO_and_Messaging_switch :      0.0007s P162 (   89 calls,   0.008 msec avg) [MAX]      0.0000s P67 (    9 calls,   0.002 msec avg) [min]
                  io_Overlaps :      4.8909s P193 (  366 calls,   0.013 sec avg) [MAX]      1.5154s P97 (  367 calls,   0.004 sec avg) [min]
              DIPOLE_overlaps :     71.5277s P159 [MAX]     71.3395s P74 [min]
               eval_G_minus_G :      0.3143s P158 (    2 calls, 157.162 msec avg) [MAX]      0.2974s P164 (    2 calls, 148.694 msec avg) [min]
                 PP_uspp_init :      0.0170s P170 (   41 calls,   0.414 msec avg) [MAX]      0.0020s P47 [min]
                  WF_load_FFT :     33.6352s P138 (   41 calls,   0.820 sec avg) [MAX]     20.4408s P56 [min]
                  io_fragment :     12.0597s P129 (  161 calls,   0.075 sec avg) [MAX]      5.3869s P23 (   60 calls,   0.090 sec avg) [min]
             DIPOLE_covariant :      0.2268s P10 [MAX]      0.1529s P195 [min]
               DIPOLE_g_space :    100.8884s P122 [MAX]      0.2234s P48 [min]
          DIPOLE_g_space_proj :     90.1125s P122 (   41 calls,   2.198 sec avg) [MAX]     29.3798s P193 (   40 calls,   0.734 sec avg) [min]
             NL Berry Pol NEQ :      09h-48m P3 (40005 calls,   0.883 sec avg) [MAX]      07h-20m P236 (30004 calls,   0.880 sec avg) [min]
                        io_NL :      0.4606s P161 (    3 calls, 153.529 msec avg) [MAX]      0.0000s P132 (    3 calls,   0.001 msec avg) [min]
               NL Hamiltonian :    587.4839s P18 (80008 calls,   0.007 sec avg) [MAX]    397.3583s P219 (60006 calls,   0.007 sec avg) [min]
                  NL build_dG :     57.4035s P31 (40004 calls,   0.001 sec avg) [MAX]     40.7664s P115 (30003 calls,   0.001 sec avg) [min]
                NL Integrator :      29m-04s P27 (40004 calls,   0.044 sec avg) [MAX]      21m-01s P177 (30003 calls,   0.042 sec avg) [min]

 [08] Memory Overview
 ====================

 Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
 Memory treshold are: 51.20000 [Mb] (basic treshold)  512.0000 [Mb] (SAVEs treshold)


 Not deallocated components:

                               DIP_S :  190.5120 [Mb] Host ([05.01] Messaging)

 MAX allocations:

                           WF%c [%c] :  279.5700 [Mb] Host ([04.01] Setup: observables and procedures)

         Max memory used   :  4.998518 [Gb]

 [09] Game Over & Game summary
 =============================

 09/16/2026 at 16:58 yambo_nl @ cn13.lthpc.com [start]
 09/17/2026 at 03:28                           [end]

 Timing   [Min/Max/Average]: 10h-30m/10h-30m/10h-30m
             [Time-Profile]: 10h-30m

 .-ACKNOWLEDGMENT
 |
 | The users of YAMBO have little formal obligations with respect to
 | the YAMBO group (those specified in the GNU General Public
 | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
 | common practice in the scientific literature, to acknowledge the
 | efforts of people that have made the research possible. In this
 | spirit, please find below the reference we kindly ask you to use
 | in order to acknowledge YAMBO
 |
 | Many-body perturbation theory calculations using the yambo code
 | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
 | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
 | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
 | J. Phys.: Condens. Matter 31, 325902 (2019).
 |
 | Yambo: An ab initio tool for excited state calculations
 | A. Marini, C. Hogan, M. Grüning, D. Varsano
 | Computer Physics Communications 180, 1392 (2009).
 |
  
 .-Input file  shg-ipa_files/shg-ipa.in
 | rim_cut                          # [R] Coulomb potential
 | nloptics                         # [R] Non-linear spectroscopy
 | BoseTemp= 0.000000         eV    # Bosonic Temperature
 | NL_CPU= "16.16"                  # [PARALLEL] CPUs for each role
 | NL_ROLEs= "k.w"                  # [PARALLEL] CPUs roles (w,k)
 | DIP_CPU= "8.8.4"                 # [PARALLEL] CPUs for each role
 | DIP_ROLEs= "v.c.k"               # [PARALLEL] CPUs roles (k,c,v)
 | DIP_Threads= 1                   # [OPENMP/X] Number of threads for dipoles
 | NL_Threads= 1                    # [OPENMP/NL] Number of threads for nl-optics
 | RandQpts= 3000000                # [RIM] Number of random q-points in the BZ
 | RandGvec= 201              RL    # [RIM] Coulomb interaction RS components
 | CUTGeo= "slab z"                 # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
 | % CUTBox
 |  0.000000 | 0.000000 | 0.000000 |        # [CUT] [au] Box sides
 | %
 | CUTRadius= 0.000000              # [CUT] [au] Sphere/Cylinder radius
 | CUTwsGvec= 0.700000              # [CUT] WS cutoff: number of G to be modified
 | % NLBands
 |   65 |  84 |                         # [NL] Bands range
 | %
 | NLverbosity= "high"              # [NL] Verbosity level (low | high)
 | NLtime= 100.0000           fs    # [NL] Simulation Time
 | NLintegrator= "INVINT"           # [NL] Integrator ("EULEREXP/RK2/RK4/RK2EXP/HEUN/INVINT/CRANKNIC")
 | NLCorrelation= "IPA"             # [NL] Correlation ("IPA/HARTREE/TDDFT/LRC/LRW/JGM/SEX/LSEX/LHF")
 | NLLrcAlpha= 0.000000             # [NL] Long Range Correction
 | % NLEnRange
 |  1.000000 | 2.000000 |         eV    # [NL] Energy range (for loop on frequencies NLEnSteps/=0
 | %
 | NLEnSteps=  50                   # [NL] Energy steps for the loop on frequencies
 | % NLrotaxis
 |  0.000000 | 0.000000 | 0.000000 |        # [NL] Rotation axis (for the loop on angles NLAngSteps/=0)
 | %
 | NLAngSteps=0                     # [NL] Angular steps (if NLAngSteps/=0 field versor will be ignored)
 | NLMaxAng= 360.0000               # [NL] Max angle in degree (default 360 degree)
 | NLDamping= 0.200000        eV    # [NL] Damping (or dephasing)
 | RADLifeTime= 6.582119      fs    # [RT] Radiative life-time (if negative RADLifeTime=Phase_LifeTime)
 | #EvalCurrent                   # [NL] Evaluate the current
 | HARRLvcs= 188969           RL    # [HA] Hartree     RL components
 | EXXRLvcs= 188969           RL    # [XX] Exchange    RL components
 | CORRLvcs=-1                RL    # [GW] Correlation RL components [if -1 uses all the G-vectors of W_{G,Gp}]
 | Field1_Freq= 1.980000      eV    # [RT Field1] Frequency
 | Field1_Int=  1000.00       kWLm2 # [RT Field1] Intensity
 | Field1_Width= 0.000000     fs    # [RT Field1] Width
 | Field1_FWHM= 0.000000      fs    # [RT Field1] Full Width at Half Maximum (overwrite width if set)
 | Field1_kind= "SOFTSIN"           # [RT Field1] Kind(SIN|COS|RES|ANTIRES|GAUSS|DELTA|QSSIN)
 | Field1_pol= "linear"             # [RT Field1] Pol(linear|circular)
 | % Field1_Dir
 |  1.000000 | 0.000000 | 0.000000 |        # [RT Field1] Versor
 | %
