
     Program PW4GWW v.6.6 starts on 21Nov2020 at  0:33:40 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4

     Reading xml data from directory:

     /home/h05959je/Applications/Quantum_Espresso/latest/q-e/tempdir/SiH4.save/
     file H.pbe-vbc.UPF: wavefunction(s)  0S renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1271    1271    317                68355    68355    8565
     Max        1276    1276    322                68358    68358    8568
     Sum        5097    5097   1281               273425   273425   34265

     Reading collected, re-writing distributed wavefunctions
 nkstot=           1
 after first init
 after g stuff
 after wfc waves
 after davcio


     bravais-lattice index     =            1
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    8000.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=  20.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for H  read from file:
     /home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/H.pbe-vbc.UPF
     MD5 check sum: 65927ac6c32861be1224e6d13a099887
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  325 points,  0 beta functions with: 

     PseudoPot. # 2 for Si read from file:
     /home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/Si.pbe-rrkj.UPF
     MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  883 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        Si             4.00    28.00000     Si( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.0813801   0.0813801   0.0813801  )
         3           H   tau(   3) = (  -0.0813801  -0.0813801   0.0813801  )
         4           H   tau(   4) = (  -0.0813801   0.0813801  -0.0813801  )
         5           H   tau(   5) = (   0.0813801  -0.0813801  -0.0813801  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   136713 G-vectors     FFT dimensions: (  81,  81,  81)

          k = 0.0000 0.0000 0.0000     band energies (ev):

   -13.1411  -8.2235  -8.2235  -8.2235  -0.4686   0.2367   0.2367   0.2367

     highest occupied, lowest unoccupied level (ev):    -8.2235   -0.4686
 MAX_NGM:        4283       34178
 KS energy:           1  -13.140966578109767     
 KS energy:           2  -8.2233276299978257     
 KS energy:           3  -8.2233365853357245     
 KS energy:           4  -8.2233276303316760     
 KS energy:           5 -0.46864722548946491     
 KS energy:           6  0.23672265435427392     
 KS energy:           7  0.23673893620010142     
 KS energy:           8  0.23674455726551508     
 Routine energies_xc :           1  -11.178344520560517     
 Routine energies_xc :           2  -11.245118798391397     
 Routine energies_xc :           3  -11.245113399587716     
 Routine energies_xc :           4  -11.245124650622815     
 Routine energies_xc :           5  -2.1201068889032384     
 Routine energies_xc :           6  -5.8791622516254307     
 Routine energies_xc :           7  -5.8768309114446691     
 Routine energies_xc :           8  -5.8733483707284249     
 Routine energies_h :           1   48.688276023848211     
 Routine energies_h :           2   44.721420564987014     
 Routine energies_h :           3   44.721408900874238     
 Routine energies_h :           4   44.721435093990195     
 Routine energies_h :           5   7.5283167602632561     
 Routine energies_h :           6   26.960671456213223     
 Routine energies_h :           7   26.949576211545775     
 Routine energies_h :           8   26.932876766487766     
stop_clock: clock # 14 for        h_psi not running
 Transform to real wfcs
 MATRIX BIG1
 NRS          81          81          81
 NRXS          81          81          81
 Calculate grid
 MATRIX BIG2
 MATRIX IIW           1
 MATRIX JJW           1
 Calculate US
 Out of matrix_wannier_gamma_big
 LOCALIZING WANNIER FUNCTIONS:
 Spread   429.66776443120870        380.71937246382919     
 Spread   432.83632681016940        429.66776443120870     
 Spread   432.86075086835973        432.83632681016940     
 Spread   432.86075278536617        432.86075086835973     
 Spread   432.86075278554688        432.86075278536617     
 Center Wannier:   1.2512605038770443        18.748739109075352        18.748739109075352     
 Center Wannier:   18.748740481971389        1.2512589760550519        1.2512589760550519     
 Center Wannier:   1.2512599553327064        1.2512606781865674        1.2512606781865674     
 Center Wannier:   18.748740445445677        18.748742485853835        18.748742485853835     
 USE RESTART: 3 LANCZOS_RESTART /=2,3
 USE RESTART: 4 LANCZOS_RESTART /=2,3
 USE RESTART: 5 LANCZOS_RESTART /=2,3
 Call initialize_fft_custom
          45          45          45
          45          45          45

     Planes per process (custom) : nr3t =  45 nr3p =   12 ncplane =  2025

     Proc/  planes cols     G    

        1    12    317     8565
        2    11    320     8568
        3    11    322     8566
        4    11    322     8566
     tot     45   1281    34265

 iv,jv,o_mat           1           1   229.98343470967384     
 iv,jv,o_mat           1           2   7.1455327636224304     
 iv,jv,o_mat           1           3   7.1454597815006897     
 iv,jv,o_mat           1           4   7.1455143097042093     
 iv,jv,o_mat           2           1   7.1455327636224304     
 iv,jv,o_mat           2           2   229.98361568456679     
 iv,jv,o_mat           2           3   7.1455186248734961     
 iv,jv,o_mat           2           4   7.1456222626177643     
 iv,jv,o_mat           3           1   7.1454597815006897     
 iv,jv,o_mat           3           2   7.1455186248734961     
 iv,jv,o_mat           3           3   229.98362599700019     
 iv,jv,o_mat           3           4   7.1455095589769204     
 iv,jv,o_mat           4           1   7.1455143097042093     
 iv,jv,o_mat           4           2   7.1456222626177643     
 iv,jv,o_mat           4           3   7.1455095589769204     
 iv,jv,o_mat           4           4   229.98291347427346     
 bse ii found=          16
 max_ngm=        4283
 npw=        4283
 Note: we have changed pmat_type on the fly!
 CGSOLVE ww PAIR:           1
  iter #   0  u_u = 0.5219E-01
  iter #   1  u_u = 0.3587E-02
  iter #   2  u_u = 0.8483E-04
  iter #   3  u_u = 0.4610E-05
  iter #   4  u_u = 0.3951E-06
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           2
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.2375E-05
  iter #   2  u_u = 0.2843E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           3
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.2375E-05
  iter #   2  u_u = 0.2843E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           4
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.2375E-05
  iter #   2  u_u = 0.2843E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           5
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.2375E-05
  iter #   2  u_u = 0.2843E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           6
  iter #   0  u_u = 0.5219E-01
  iter #   1  u_u = 0.3795E-02
  iter #   2  u_u = 0.7269E-04
  iter #   3  u_u = 0.3723E-05
  iter #   4  u_u = 0.3478E-06
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           7
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.1253E-05
  iter #   2  u_u = 0.2759E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           8
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.1253E-05
  iter #   2  u_u = 0.2759E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:           9
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.2375E-05
  iter #   2  u_u = 0.2843E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          10
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.1253E-05
  iter #   2  u_u = 0.2759E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          11
  iter #   0  u_u = 0.5219E-01
  iter #   1  u_u = 0.3795E-02
  iter #   2  u_u = 0.7269E-04
  iter #   3  u_u = 0.3723E-05
  iter #   4  u_u = 0.3478E-06
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          12
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.1253E-05
  iter #   2  u_u = 0.2759E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          13
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.2375E-05
  iter #   2  u_u = 0.2843E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          14
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.1253E-05
  iter #   2  u_u = 0.2759E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          15
  iter #   0  u_u = 0.8422E-04
  iter #   1  u_u = 0.1253E-05
  iter #   2  u_u = 0.2759E-07
stop_clock: clock # 24 for      cgsolve not running
 CGSOLVE ww PAIR:          16
  iter #   0  u_u = 0.5219E-01
  iter #   1  u_u = 0.3795E-02
  iter #   2  u_u = 0.7269E-04
  iter #   3  u_u = 0.3723E-05
  iter #   4  u_u = 0.3478E-06
stop_clock: clock # 24 for      cgsolve not running
 files closed
 PW4GWW COMPLETED
     produce_wann :     11.53s CPU     11.91s WALL (       1 calls)
     cft3t        :      0.01s CPU      0.01s WALL (      18 calls)
     h_psi        :      6.67s CPU      6.80s WALL (     332 calls)
     fft          :      0.14s CPU      0.14s WALL (      14 calls)
     fftw         :      7.50s CPU      7.67s WALL (    1814 calls)
     davcio       :      0.02s CPU      0.03s WALL (      92 calls)
