                                                                          
     /$$     /$$ /$$$$$$  /$$      /$$ /$$$$$$$   /$$$$$$                 
    |  $$   /$$//$$__  $$| $$$    /$$$| $$__  $$ /$$__  $$                
     \  $$ /$$/| $$  \ $$| $$$$  /$$$$| $$  \ $$| $$  \ $$                
      \  $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$  | $$                
       \  $$/  | $$__  $$| $$  $$$| $$| $$__  $$| $$  | $$                
        | $$   | $$  | $$| $$\  $ | $$| $$  \ $$| $$  | $$                
        | $$   | $$  | $$| $$ \/  | $$| $$$$$$$/|  $$$$$$/                
        |__/   |__/  |__/|__/     |__/|_______/  \______/                 
                                                                          
    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 21:40 yambo_nl @ cn4.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             :  HCP
  Atoms in the cell     :  Cr  Se  I
  number of Cr atoms    :  1
  number of Se atoms    :  1
  number of I  atoms    :  1

  List of atomic masses
  Mass of Cr    :  51.99610
  Mass of Se    :  78.96000
  Mass of I     :  126.9045

  List of atomic coordinates    : [cc]
  Cr1       :   0.00000   0.00000  19.20287  order 1
  Se1       : -0.368625E-7   4.17305      21.6637     order 2
  I1       :   3.61397   2.08653  15.82519  order 3

  Alat factors          :   7.22794   6.25958  39.72153 [a.u.]
  Direct lattice volume :   1797.16    [a.u.]
  Direct lattice vectors:  A[ 1 ]  A[ 2 ]  A[ 3 ]
   A[ 1 ]:  1.000000  0.000000  0.000000  [iru]
   A[ 2 ]: -0.500000  1.000000  0.000000  [iru]
   A[ 3 ]:  0.000000  0.000000  1.000000  [iru]

  Recip. lattice volume :  0.138024 [a.u.]
  Recip. lattice vectors:  B[ 1 ]  B[ 2 ]  B[ 3 ]
   B[ 1 ]:  1.000000  0.500000  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

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

  nG shells         :   5292
  nG charge         :  112833
  nG WFs            :  17367
  nC WFs            :  14173
  G-vecs. in first 80 shells:  [ Number ]
    1   3   5   7   9  11  13  19  31
    43   45   57   69   71   83   95   97  109
   111  123  129  131  143  155  167  179  191
   203  205  217  229  235  247  259  271  273
    285   297   309   321   333   345   347   359   371
    383   395   407   409   421   433   445   457   459
    471   483   495   507   519   543   567   569   581
    605   617   641   653   677   689   713   715   727
    739   763   775   799   811   813   819   843
  ...
  Shell energy in first 80 shells:  [ mHa ]
     0.0000   12.5106   50.0424  112.5953  200.1695  312.7648  450.3813  503.7778  516.2884
    553.820      613.019      616.373      703.947      800.678      816.543      954.159      1013.36      1116.80   
    1251.06      1304.46      1511.33      1513.78      1517.14      1523.84      1561.38      1623.93      1711.50   
    1754.84      1801.53      1824.10      1961.71      2015.11      2017.56      2027.62      2065.15      2114.29   
    2124.35      2127.71      2215.28      2305.30      2312.01      2327.88      2452.08      2465.49      2524.69   
    2618.07      2628.13      2762.39      2814.88      2815.79      2955.85      3025.11      3028.47      3202.71   
    3266.17      3312.86      3318.66      3526.44      3528.89      3538.96      3576.49      3615.56      3625.62   
    3639.04      3706.49      3726.61      3816.64      3839.21      3963.41      3976.83      4053.43      4119.34   
    4129.40      4139.46      4326.22      4327.12      4467.19      4516.32      4534.00      4539.80   
  ...

  [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 -0.055556  0.000000 [rlu]
  K_min[ 2 ] :  0.55556E-01 -0.10408E-16   0.0000     [rlu]
  Grid dimensions      :  18  18
  K lattice UC volume  :  0.425999E-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                                   :  0.13894E+24 [cm-3]
  [X] Fermi Level                                   : -2.329927 [eV]

  [X] === Gaps and Widths ===
  [X] Conduction Band Min                           :  1.377813 [eV]
  [X] Valence Band Max                              :  0.000000 [eV]
  [X] Filled Bands                                  :   37
  [X] Empty Bands                                   :   38  200
  [X] Direct Gap                                    :  1.922375 [eV]
  [X] Direct Gap localized at k                     :   48
  [X] Indirect Gap                                  :  1.377813 [eV]
  [X] Indirect Gap between kpts                     :    1   35
  [X] Last valence band width                       :  1.335105 [eV]
  [X] 1st conduction band width                     :  1.405192 [eV]
   
   

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

 [RD./SAVE//ndb.kindx]-----------------------------------------------------------
  Fragmentation                                    : no
  Polarization last K ( bz)                        :   324
  Polarization last K (ibz)                        :   324
  QP states                                        :     1   324
  X grid is uniform                                : yes
  Grids (string)                                   :  X S
  Grids (int-vector)                               :  1  0  0  1
 - S/N 001643 ---------------------------------------------- v.05.03.00 r.23959 -

 IBZ Q-points                                      :   324
 BZ  Q-points                                      :   324

 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  0.055556  0.000000
 Q [  3]        [rlu]:  0.000000  0.111111  0.000000
 Q [  4]        [rlu]:  0.000000  0.166667  0.000000
 Q [  5]        [rlu]:  0.000000  0.222222  0.000000
 Q [  6]        [rlu]:  0.000000  0.277778  0.000000
 Q [  7]        [rlu]:  0.000000  0.333333  0.000000
 Q [  8]        [rlu]:  0.000000  0.388889  0.000000
 Q [  9]        [rlu]:  0.000000  0.444444  0.000000
 Q [ 10]        [rlu]:  0.000000 -0.500000  0.000000
 Q [ 11]        [rlu]:  0.055556  0.055556  0.000000
 Q [ 12]        [rlu]:  0.055556  0.111111  0.000000
 Q [ 13]        [rlu]:  0.055556  0.166667  0.000000
 Q [ 14]        [rlu]:  0.055556  0.222222  0.000000
 Q [ 15]        [rlu]:  0.055556  0.277778  0.000000
 Q [ 16]        [rlu]:  0.055556  0.333333  0.000000
 Q [ 17]        [rlu]:  0.055556  0.388889  0.000000
 Q [ 18]        [rlu]:  0.055556  0.444444  0.000000
 Q [ 19]        [rlu]:  0.111111  0.111111  0.000000
 Q [ 20]        [rlu]:  0.111111  0.166667  0.000000
 Q [ 21]        [rlu]:  0.111111  0.222222  0.000000
 Q [ 22]        [rlu]:  0.111111  0.277778  0.000000
 Q [ 23]        [rlu]:  0.111111  0.333333  0.000000
 Q [ 24]        [rlu]:  0.111111  0.388889  0.000000
 Q [ 25]        [rlu]:  0.111111  0.444444  0.000000
 Q [ 26]        [rlu]:  0.166667  0.166667  0.000000
 Q [ 27]        [rlu]:  0.166667  0.222222  0.000000
 Q [ 28]        [rlu]:  0.166667  0.277778  0.000000
 Q [ 29]        [rlu]:  0.166667  0.333333  0.000000
 Q [ 30]        [rlu]:  0.166667  0.388889  0.000000
 Q [ 31]        [rlu]:  0.222222  0.222222  0.000000
 Q [ 32]        [rlu]:  0.222222  0.277778  0.000000
 Q [ 33]        [rlu]:  0.222222  0.333333  0.000000
 Q [ 34]        [rlu]:  0.222222  0.388889  0.000000
 Q [ 35]        [rlu]:  0.277778  0.277778  0.000000
 Q [ 36]        [rlu]:  0.277778  0.333333  0.000000
 Q [ 37]        [rlu]:  0.333333  0.333333  0.000000
 Q [ 38]        [rlu]:  0.000000 -0.055556  0.000000
 Q [ 39]        [rlu]: -0.055556  0.055556  0.000000
 Q [ 40]        [rlu]: -0.55556E-01  0.13878E-16   0.0000    
 Q [ 41]        [rlu]:  0.000000 -0.111111  0.000000
 Q [ 42]        [rlu]: -0.111111  0.111111  0.000000
 Q [ 43]        [rlu]: -0.11111      0.27756E-16   0.0000    
 Q [ 44]        [rlu]:  0.000000 -0.166667  0.000000
 Q [ 45]        [rlu]: -0.166667  0.166667  0.000000
 Q [ 46]        [rlu]: -0.16667      0.11102E-15   0.0000    
 Q [ 47]        [rlu]:  0.000000 -0.222222  0.000000
 Q [ 48]        [rlu]: -0.222222  0.222222  0.000000
 Q [ 49]        [rlu]: -0.22222      0.11102E-15   0.0000    
 Q [ 50]        [rlu]:  0.000000 -0.277778  0.000000

 Remaining 274 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      0.055556      0.000000
   Smallest g0 vector in each direction: positive:  19  17   3
                                         negative:  14  16   2
   Lenght of G vectors in each direction:     1.00377071    1.00377071    0.15818085
   Smallest g0 vector in each direction: positive:  19  17   3
                                         negative:  14  16   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 001643 ---------------------------------------------- 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)                :   324   324   324   324
   RL vectors                                       :  17373 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP band range                                   :    1   44
   DIP band range limits                            :   44    1
   DIP e/h energy range                             : -1.000000 -1.000000 [eV]
   RL vectors in the sum                            :  17373
   [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 001643 ---------------------------------------------- v.05.03.00 r.23959 -
  [WR./shg-ipa//ndb.Overlap]------------------------------------------------------
   Brillouin Zone Q/K grids (IBZ/BZ)                :   324   324   324   324
   RL vectors                                       :  17373 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP band range                                   :    1   44
   DIP band range limits                            :   44    1
   Bands ordered                                    : no
   RL vectors in the sum                            :  17373
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 001643 ---------------------------------------------- v.05.03.00 r.23959 -

 Timing [Min/Max/Average]: 03m-18s/03m-18s/03m-18s

 [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)                :   324   324   324   324
   RL vectors                                       :  17373 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP band range                                   :    1   44
   DIP band range limits                            :   44    1
   DIP e/h energy range                             : -1.000000 -1.000000 [eV]
   RL vectors in the sum                            :  17373
   [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 001643 ---------------------------------------------- v.05.03.00 r.23959 -
  [RD./shg-ipa//ndb.Overlap]------------------------------------------------------
   Brillouin Zone Q/K grids (IBZ/BZ)                :   324   324   324   324
   RL vectors                                       :  17373 [WF]
   Fragmentation                                    : yes
   Electronic Temperature                           :  0.000000 [K]
   Bosonic    Temperature                           :  0.000000 [K]
   DIP band range                                   :    1   44
   DIP band range limits                            :   44    1
   Bands ordered                                    : no
   RL vectors in the sum                            :  17373
   Wavefunctions                                    : GAUPBE(XC)
  - S/N 001643 ---------------------------------------------- v.05.03.00 r.23959 -

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

  
  * * * Polarization * * *
 ==========================
  Volume     1797.15705189 bohr^3
  Direction 1
  Numer of k-points per string  18
  Numer of different strings    18
  Electronic Phase        0.33348662   mod(2)
  Ionic      Phase       -0.33333326   mod(1)
  Total      Phase        0.00015336   mod(1)
  Polarization        0.00110847  mod( 7.22794300) (e/Volume).bohr
  Polarization        0.00000062  mod( 0.00402188) e/bohr^2
  Polarization        0.00003529  mod( 0.23011068) C/m^2
  
  Direction 2
  Numer of k-points per string  18
  Numer of different strings    18
  Electronic Phase       -0.33336008   mod(2)
  Ionic      Phase        0.33333328   mod(1)
  Total      Phase       -0.00002680   mod(1)
  Polarization       -0.00019373  mod( 7.22794300) (e/Volume).bohr
  Polarization       -0.00000011  mod( 0.00402188) e/bohr^2
  Polarization       -0.00000617  mod( 0.23011068) C/m^2
  
  The total polarization has module 1 !!
  
  
  * * * Non-linear dynamics parameters * * *
 ============================================
  Initial Polarization      :  0.002012 -0.001161  0.000000
  Initial <Dip_x/y/z>       : -0.16940E-18 -0.27303E-18 -0.19071E-02
 [WR./shg-ipa//ndb.Nonlinear]----------------------------------------------------
  Brillouin Zone Q/K grids (IBZ/BZ)                :   324   324   324   324
  RL vectors                                       :  112833 [WF]
  Global Gauge                                     : length
  [RT] Time steps                                  :  10001
  [RT] Time step                                   :  0.010000 [fs]
  [NL] Damping                                     :  0.200000 [eV]
  [NL] Bands  range                                :   32   44
  [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                      :  112833
  [NL] Number of G in EXCHANGE(DFT)                :  112833
  [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]: 02h-52m/02h-52m/02h-52m

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

 Clock: global (MAX - min (if any spread is present) clocks)
                        io_NL :      0.8800s P17 (    4 calls, 219.998 msec avg) [MAX]      0.0000s P103 (    3 calls,   0.001 msec avg) [min]
                   io_COL_CUT :      0.0864s P145 [MAX]      0.0000s P33 [min]
                        io_HF :      0.1044s P181 [MAX]      0.0001s P33 [min]
                 io_KB_abinit :      0.0005s P52 [MAX]      0.0001s P126 [min]
             io_ATMPROJ_pwscf :      0.0008s P161 [MAX]      0.0003s P25 [min]
      IO_and_Messaging_switch :      0.0054s P97 ( 1143 calls,   0.005 msec avg) [MAX]      0.0029s P6 (  979 calls,   0.003 msec avg) [min]
                io_COLLISIONS :      0.1189s P86 (    3 calls,  39.626 msec avg) [MAX]      0.0099s P138 (    3 calls,   3.312 msec avg) [min]
               io_Double_Grid :      0.0974s P138 (    2 calls,  48.705 msec avg) [MAX]      0.0132s P148 (    2 calls,   6.616 msec avg) [min]
               eval_G_minus_G :      0.0224s P195 [MAX]      0.0178s P134 [min]
                  io_KB_pwscf :     15.7648s P193 (   84 calls,   0.188 msec avg) [MAX]      0.0191s P212 (    3 calls,   6.378 msec avg) [min]
                     io_QINDX :      0.0856s P207 (    2 calls,  42.789 msec avg) [MAX]      0.0209s P58 (    2 calls,  10.427 msec avg) [min]
               DIPOLE_g_space :     52.2922s P91 [MAX]      0.0221s P212 [min]
                         io_X :      0.1698s P166 (    5 calls,  33.960 msec avg) [MAX]      0.0255s P10 (    5 calls,   5.096 msec avg) [min]
             io_RT_components :      0.1063s P112 (    2 calls,  53.149 msec avg) [MAX]      0.0283s P219 (    2 calls,  14.141 msec avg) [min]
                      io_GROT :      0.2223s P217 (    3 calls,  74.088 msec avg) [MAX]      0.0961s P66 (    3 calls,  32.044 msec avg) [min]
                 PP_uspp_init :      0.2817s P109 (  567 calls,   0.497 msec avg) [MAX]      0.1718s P20 (  486 calls,   0.353 msec avg) [min]
                    FFT_setup :      0.2743s P97 (   82 calls,   3.345 msec avg) [MAX]      0.2122s P23 (   82 calls,   2.588 msec avg) [min]
                   io_DIPOLES :      2.2086s P193 (  110 calls,   0.020 msec avg) [MAX]      0.2968s P249 (  109 calls,   2.723 msec avg) [min]
                  io_Overlaps :      1.6478s P129 (  412 calls,   0.004 msec avg) [MAX]      0.4996s P60 (  412 calls,   1.213 msec avg) [min]
               DIPOLE_x_space :     49.1888s P251 [MAX]     10.7990s P79 [min]
                  io_fragment :     52.5755s P18 (  648 calls,   0.081 sec avg) [MAX]     23.8452s P23 (  487 calls,   0.049 sec avg) [min]
                        io_WF :    133.3865s P210 ( 1702 calls,   0.078 sec avg) [MAX]     81.0166s P79 ( 1459 calls,   0.056 sec avg) [min]
                  WF_load_FFT :    133.7946s P219 (  567 calls,   0.236 sec avg) [MAX]     82.2461s P23 (  486 calls,   0.169 sec avg) [min]
              DIPOLE_overlaps :     97.2448s P169 [MAX]     97.2298s P17 [min]
             DIPOLE_covariant :     97.5443s P127 [MAX]     97.5043s P251 [min]
               NL Hamiltonian :    273.7823s P16 (80008 calls,   0.003 sec avg) [MAX]    190.9750s P55 (60006 calls,   0.003 sec avg) [min]
                      Dipoles :    198.8940s P115 [MAX]    198.8939s P136 [min]
                NL Integrator :      13m-34s P5 (40004 calls,   0.020 sec avg) [MAX]    592.6221s P209 (30003 calls,   0.020 sec avg) [min]
             NL Berry Pol NEQ :      02h-33m P16 (40005 calls,   0.231 sec avg) [MAX]      01h-55m P51 (30004 calls,   0.231 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   :  216.7220 [Mb]

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

 09/15/2026 at 21:40 yambo_nl @ cn4.lthpc.com [start]
 09/16/2026 at 00:35                          [end]

 Timing   [Min/Max/Average]: 02h-55m/02h-55m/02h-55m
             [Time-Profile]: 02h-55m

 .-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
 | FFTGvecs= 17373            RL    # [FFT] Plane-waves
 | 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= 203              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
 |   32 |  44 |                         # [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= 112833           RL    # [HA] Hartree     RL components
 | EXXRLvcs= 112833           RL    # [XX] Exchange    RL components
 | CORRLvcs= 112833           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
