                                                                          
     __  __   ________   ___ __ __    _______   ______                    
    /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\                   
    \ \ \ \ \\::: _  \ \\::\| \| \ \\::: _  \ \\:::_ \ \                  
     \:\_\ \ \\::(_)  \ \\:.      \ \\::(_)  \/_\:\ \ \ \                 
      \::::_\/ \:: __  \ \\:.\-/\  \ \\::  _  \ \\:\ \ \ \                
        \::\ \  \:.\ \  \ \\. \  \  \ \\::(_)  \ \\:\_\ \ \               
         \__\/   \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/               
                                                                          
                                                                          
    Version 5.3.0 Revision 23959 Hash (prev commit) 16f94b12c             
                           Branch is                                      
            MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build                        
                   http://www.yambo-code.eu                               
 
 09/15/2026 at 21:43 yambo_nl @ cn11.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
  

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


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

  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
  ==================

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

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

  nG shells         :  24986
  nG charge         :  188969
  nG WFs            :  28887
  nC WFs            :  23638
  G-vecs. in first 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
  ...
  Shell energy in first 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   
  ...

  [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
  Grids (int-vector)                               :  1  0  0  1
 - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -

 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
   Smallest g0 vector in each direction: positive:   33   13    3
                                         negative:   32   12    2

  [WARNING] Covariant Dipoles not in 3d. Assuming non periodic system.
  Using forth order approximation for covariant dipoles
  [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
   Fragmentation                                    : yes
  - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -

  [WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
  [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 [covarian] P V [G-space] R_z [X-space]
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -
  [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 band range                                   :    1   84
   DIP band range limits                            :   84    1
   Bands ordered                                    : no
   RL vectors in the sum                            :  28887
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -

 Timing [Min/Max/Average]: 05m-20s/05m-20s/05m-20s

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

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

 [WARNING] Variables Field1_Freq and Field1_NFreqs 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 Amplitude      [V/m]:  0.194095E+7
  Efield                     none
  Efield width               :  0.000000 [fs]
  Efield Amplitude      [V/m]:  0.000000
  Efield                     none
  Efield width               :  0.000000 [fs]
  Efield Amplitude      [V/m]:  0.000000
  Efield T_0                 :  0.000000 [fs]
  Frequencies range          :  1.000000  2.000000
  Frequencies steps          :   50
  Frequency   step           :  0.020000
  Number of angles           : 0
  Rotation axis              :  0.000000  0.000000  0.000000
  Use Dipoles                : no
  Induced Field              : no
  Force Snd Order Dipoles    : no
  Evaluate Current           : no
  Enforce periodic pol.      : 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 [covarian] P V [G-space] R_z [X-space]
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -
  [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 band range                                   :    1   84
   DIP band range limits                            :   84    1
   Bands ordered                                    : no
   RL vectors in the sum                            :  28887
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 004188 ---------------------------------------------- v.05.03.00 r.23959 -

 Timing [Min/Max/Average]: 02s/02s/02s

 [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      :  0.117867E-2 -0.167870E-3   0.00000   
  Initial <Dip_x/y/z>       :  0.11728E-17 -0.12692E-18 -0.13702E-02
 [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] 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 range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [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 range                         :  1.020000  1.020000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [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 range                         :  1.340000  1.340000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [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 range                         :  1.660000  1.660000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [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 range                         :  1.980000  1.980000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]
  [FIELDs] Type                                    : none
  [FIELDs] Versor                                  :  0.000000  0.000000  0.000000
  [FIELDs] Intensity                               :  0.000000 [kWCMm2]
  [FIELDs] Damping                                 :  0.000000 [fs]
  [FIELDs] Frequency range                         :  0.100000  0.100000 [eV]
  [FIELDs] Frequency steps                         :  1
  [FIELDs] Frequency step                          :  0.000000 [eV]
  [FIELDs] Initial time                            :  0.010000 [fs]

 Timing [Min/Max/Average]: 10h-35m/10h-35m/10h-35m

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

 Clock: global (MAX - min (if any spread is present) clocks)
                        io_NL :      0.8600s P145 (    3 calls, 286.682 msec avg) [MAX]      0.0000s P247 (    3 calls,   0.001 msec avg) [min]
                 io_KB_abinit :      0.0007s P98 [MAX]      0.0002s P47 [min]
             io_ATMPROJ_pwscf :      0.0007s P159 [MAX]      0.0003s P63 [min]
                   io_COL_CUT :      0.0974s P28 [MAX]      0.0008s P192 [min]
                        io_HF :      0.1173s P105 [MAX]      0.0024s P185 [min]
      IO_and_Messaging_switch :      0.0044s P147 (  889 calls,   0.005 msec avg) [MAX]      0.0025s P204 (  799 calls,   0.003 msec avg) [min]
                io_COLLISIONS :      0.1114s P12 (    3 calls,  37.143 msec avg) [MAX]      0.0038s P174 (    3 calls,   1.254 msec avg) [min]
                         io_X :      0.1692s P75 (    5 calls,  33.836 msec avg) [MAX]      0.0149s P180 (    5 calls,   2.978 msec avg) [min]
               io_Double_Grid :      0.0886s P148 (    2 calls,  44.316 msec avg) [MAX]      0.0183s P246 (    2 calls,   9.164 msec avg) [min]
                  io_KB_pwscf :      8.2456s P101 (   44 calls,   0.187 msec avg) [MAX]      0.0231s P88 (    3 calls,   7.689 msec avg) [min]
             io_RT_components :      0.1149s P188 (    2 calls,  57.439 msec avg) [MAX]      0.0271s P19 (    2 calls,  13.560 msec avg) [min]
               DIPOLE_g_space :    105.4225s P252 [MAX]      0.0389s P88 [min]
               eval_G_minus_G :      0.0536s P171 [MAX]      0.0438s P181 [min]
                     io_QINDX :      0.1085s P2 (    2 calls,  54.275 msec avg) [MAX]      0.0486s P170 (    2 calls,  24.290 msec avg) [min]
                 PP_uspp_init :      0.2241s P48 (  406 calls,   0.552 msec avg) [MAX]      0.1630s P89 (  442 calls,   0.369 msec avg) [min]
                    FFT_setup :      0.5073s P65 (   42 calls,  12.078 msec avg) [MAX]      0.2261s P219 (   41 calls,   5.515 msec avg) [min]
                   io_DIPOLES :      2.3159s P129 (   59 calls,   0.039 msec avg) [MAX]      0.2860s P174 (   58 calls,   4.931 msec avg) [min]
                      io_GROT :      0.3819s P49 (    3 calls, 127.306 msec avg) [MAX]      0.2901s P198 (    3 calls,  96.712 msec avg) [min]
                  io_Overlaps :      2.9443s P129 (  367 calls,   0.008 msec avg) [MAX]      0.7512s P173 (  367 calls,   2.047 msec avg) [min]
               DIPOLE_x_space :     30.4045s P249 [MAX]     14.1543s P111 [min]
                  io_fragment :     57.4746s P155 (  481 calls,   0.119 sec avg) [MAX]     23.6658s P31 (  407 calls,   0.058 sec avg) [min]
                        io_WF :    149.1976s P51 ( 1342 calls,   0.111 sec avg) [MAX]    121.0711s P240 ( 1186 calls,   0.102 sec avg) [min]
                  WF_load_FFT :    177.3519s P50 (  447 calls,   0.397 sec avg) [MAX]    147.2868s P240 (  395 calls,   0.373 sec avg) [min]
              DIPOLE_overlaps :    179.8704s P139 [MAX]    179.7851s P25 [min]
             DIPOLE_covariant :    180.2915s P125 [MAX]    180.2261s P238 [min]
                      Dipoles :    320.6922s P46 [MAX]    320.6919s P132 [min]
               NL Hamiltonian :      11m-44s P2 (80008 calls,   0.009 sec avg) [MAX]    479.5632s P219 (60006 calls,   0.008 sec avg) [min]
                NL Integrator :      29m-05s P28 (40004 calls,   0.044 sec avg) [MAX]      20m-52s P162 (30003 calls,   0.042 sec avg) [min]
             NL Berry Pol NEQ :      09h-55m P3 (40005 calls,   0.894 sec avg) [MAX]      07h-25m P146 (30004 calls,   0.892 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)


         Max memory used   :  567.2160 [Mb]

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

 09/15/2026 at 21:43 yambo_nl @ cn11.lthpc.com [start]
 09/16/2026 at 08:24                           [end]

 Timing   [Min/Max/Average]: 10h-41m/10h-41m/10h-41m
             [Time-Profile]: 10h-41m

 .-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
 | #DegFix                        # Force the code to impose the energy levels to respect their degeneracy
 | 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
 | OSCLL_Threads=0                  # [OPENMP/X] Number of threads for Oscillators
 | 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
 | CUTCylLen= 0.000000              # [CUT] [au] Cylinder length
 | 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)
 | 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
 | #FrPolPerdic                   # [DIP] Force periodicity of polarization respect to the external field
 | HARRLvcs= 188969           RL    # [HA] Hartree     RL components
 | EXXRLvcs= 188969           RL    # [XX] Exchange    RL components
 | CORRLvcs= 188969           RL    # [GW] Correlation RL components
 | % Field1_Freq
 |  1.980000 | 1.980000 |         eV    # [RT Field1] Frequency
 | %
 | Field1_NFreqs= 1                 # [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|SOFTSIN| see more on src/modules/mod_fields.F)
 | Field1_pol= "linear"             # [RT Field1] Pol(linear|circular)
 | % Field1_Dir
 |  1.000000 | 0.000000 | 0.000000 |        # [RT Field1] Versor
 | %
 | Field1_Tstart= 0.010000    fs    # [RT Field1] Initial Time
