EPW Forum

Posted: **Tue Feb 23, 2021 8:34 pm**

Dear administrators and users
hope you are doing well
i have a problem on the projections of B3S i have - atoms of bore and 2 atoms of sulfide in the unit cell i tried the automatic projection but i get a huge spread win.out

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  WF centre and spread    1  (  1.620799,  0.314707, -0.016172 )   103.18888546
  WF centre and spread    2  (  4.442936,  2.516114,  9.925709 )     1.58010849
  WF centre and spread    3  (  0.175137, -0.089688,  9.587705 )     2.38081452
  WF centre and spread    4  (  3.956540, -0.514979,  9.930722 )    43.45962084
  WF centre and spread    5  (  5.309911,  1.361226,  9.836289 )     2.39207858
  WF centre and spread    6  (  3.039939, -0.102016, -9.843597 )     4.92861749
  WF centre and spread    7  (  4.167059,  0.312434,  3.695518 )    93.79802095
  WF centre and spread    8  (  2.777331,  0.099013, -3.344646 )    95.83789049
  WF centre and spread    9  (  4.218265,  3.579184,  9.595301 )     1.48365009
  WF centre and spread   10  (  3.280604, -0.574476,  9.761318 )     3.90673049
  WF centre and spread   11  (  1.632896,  5.706788,  9.820866 )     4.93596102
  WF centre and spread   12  (  4.115036,  1.109848, -9.592303 )     3.60762387
  WF centre and spread   13  (  7.073243,  6.448561,  9.786287 )     2.29197952
  WF centre and spread   14  (  3.755370,  3.547991, -9.593525 )     2.12541477
  WF centre and spread   15  (  6.200264,  4.646600, -9.503472 )     2.28592696
  WF centre and spread   16  (  1.097354, -0.218530,  9.814290 )     7.73764806
  WF centre and spread   17  (  0.622391,  4.356044, -4.085228 )    87.37413775
  WF centre and spread   18  (  1.857640,  1.159993, -9.601743 )     2.03958973
  WF centre and spread   19  (  5.032018,  4.657779, -1.773741 )   100.59093721
  Sum of centres and spreads ( 64.374733, 38.316595, 34.399578 )   565.94563630

    287    -0.943E-02    10.0208432550      565.9456362990      31.95  <-- CONV
        O_D=    441.8636365 O_OD=     59.4563496 O_TOT=    565.9456363 <-- SPRD
 Delta: O_D= -0.2277506E-02 O_OD= -0.7148533E-02 O_TOT= -0.9426039E-02 <-- DLTA

Then the code don't read the q point coordinates after wannierization
i tried to find a solution by doing projection of B and S by combining sp sp2 and sp3 but i get an error message
in the system i have 19 bands i use nbndskip to reduce the bands in the wannierization and i didn't get any result
here attached the epw.in

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a--
&inputepw
  prefix      = 'B3S'
  amass(1)    = 10.811
  amass(2)    = 32.065
  outdir      = './'

  iverbosity  = 0

  ep_coupling = .true.
  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  19
  nbndskip    =  1

  wannierize  = .true.
  num_iter    = 300
  iprint      = 2
  dis_win_max =  4
  dis_win_min = -4
  dis_froz_max= -1
  dis_froz_min= -5
  proj(1)     = 'B: sp'
  proj(2)     = 'S:sp2'
  elecselfen  = .false.
  phonselfen  = .true.
  a2f         = .true.

 !wdata(9) = 'kmesh_tol=0.00001'
  wdata(1) = 'bands_plot = .true.'
  wdata(2) = 'begin kpoint_path'
  wdata(3) = 'G 0.00 0.00 0.00 Z 0.50 0.00 0.00'
  wdata(4) = 'Z 0.50 0.00 0.00 T 0.50 0.50 0.00'
  wdata(5) = 'T 0.50 0.50 0.00 Y 0.00 0.50 0.00'
  wdata(6) = 'Y 0.00 0.50 0.00 G 0.00 0.00 0.00'
  wdata(7) = 'end kpoint_path'
  wdata(8) = 'bands_plot_format = gnuplot'
  wdata(9) = 'search_shells=40'
  wdata(10) = 'dis_num_iter= 20000'

  fsthick     = 15 ! eV 
  eptemp      = 0 ! K (same as PRB 76, 165108)
  degaussw    = 0.005 ! eV

  dvscf_dir   = '../phonon/save/'
  filukk      = './B3S.ukk'
! filqf       = 'path.dat' ! 'Al_band.kpt'

  nkf1        =  120
  nkf2        = 120
  nkf3        = 1

  nqf1        = 60
  nqf2        = 60
  nqf3        = 1
  
  nk1         = 10
  nk2         = 10
  nk3         = 1

  nq1         = 5
  nq2         = 5
  nq3         = 1
 /
  13 cartesian
   0.000000000             0.000000000             0.000000000
   0.001118754             0.232323006             0.000000000
   0.002237509             0.464646012             0.000000000
   0.199995076            -0.001503953             0.000000000
   0.201113831             0.230819053             0.000000000
   0.202232586             0.463142059             0.000000000
   0.197757566            -0.466149965             0.000000000
   0.198876321            -0.233826959             0.000000000
   0.399990153            -0.003007906             0.000000000
   0.401108908             0.229315100             0.000000000
   0.402227663             0.461638106             0.000000000
   0.397752643            -0.467653919             0.000000000
   0.398871398            -0.235330912             0.000000000

i will be very thankful for any help

best

Posted: **Tue Feb 23, 2021 10:29 pm**

Dear ilias-serifi:

In order to know what is going on your calculation, I need to look at your full inputs (nscf.in, ph.in, wannier90.win) and outputs (nscf.out, ph.out, wannier90.wout, and epw.out).

Sincerely,

H. Lee

Posted: **Wed Feb 24, 2021 12:29 pm**

Hi Mr H.Lee
here attached the nscf.out

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     Program PWSCF v.6.4 starts on 15Feb2021 at 15:49:41 

     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
     K-points division:     npool     =       4
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card   / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Atomic positions and unit cell read from directory:
     ./B3S.save/

               file S.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  3S 3P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2189    2189    655               271847   271847   44841



     bravais-lattice index     =            0
     lattice parameter (alat)  =      11.5337  a.u.
     unit-cell volume          =    4328.1212 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            2
     number of electrons       =        30.00
     number of Kohn-Sham states=           19
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  Ry
     Exchange-correlation      = SLA PW PSX PSC ( 1  4 10  8 0 0)

     celldm(1)=  11.533707  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) = (   0.999988  -0.004815   0.000000 )  
               a(2) = (   0.006473   0.860839   0.000000 )  
               a(3) = (   0.000000   0.000000   3.276876 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.999975 -0.007520  0.000000 )  
               b(2) = (  0.005594  1.161615 -0.000000 )  
               b(3) = ( -0.000000  0.000000  0.305169 )  


     PseudoPot. # 1 for S  read from file:
     ./S.pbesol-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 69228e94280f4b33c22721cb6cb5e2e9
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1151 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for B  read from file:
     ./B.pbesol-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 899f0a413b756106fdc5644e237f49d6
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1059 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        S              6.00    32.06500     S ( 1.00)
        B              3.00    10.81100     B ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           S   tau(   1) = (   0.2559621   0.2647661   1.6384378  )
         2           S   tau(   2) = (   0.7583353   0.5464116   1.6384378  )
         3           B   tau(   3) = (   0.7556915   0.2479845   1.6384378  )
         4           B   tau(   4) = (   0.0232087   0.7015498   1.6384378  )
         5           B   tau(   5) = (   0.4955421   0.6993701   1.6384378  )
         6           B   tau(   6) = (   0.5187474   0.1117558   1.6384378  )
         7           B   tau(   7) = (   0.9910785   0.1095805   1.6384378  )
         8           B   tau(   8) = (   0.2585883   0.5631749   1.6384378  )

     number of k points=   100  Marzari-Vanderbilt smearing, width (Ry)=  0.0200

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:   271847 G-vectors     FFT dimensions: (  60,  50, 192)

     Estimated max dynamical RAM per process >     346.13 MB

     Estimated total dynamical RAM >       1.35 GB

     The potential is recalculated from file :
     ./B3S.save/charge-density


     negative rho (up, down):  1.245E-03 0.000E+00
     Starting wfcs are   32 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-15,  avg # of iterations = 60.9

     total cpu time spent up to now is     1151.7 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is    -3.5501 ev

     Writing output data file B3S.save/

     init_run     :      9.88s CPU     10.01s WALL (       1 calls)
     electrons    :   1122.77s CPU   1140.57s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      1.05s CPU      1.08s WALL (       1 calls)
     hinit0       :      8.30s CPU      8.32s WALL (       1 calls)

     Called by electrons:
     c_bands      :   1122.77s CPU   1140.57s WALL (       1 calls)
     v_of_rho     :      0.50s CPU      0.52s WALL (       1 calls)
     newd         :      0.40s CPU      0.46s WALL (       1 calls)
     PAW_pot      :      0.39s CPU      0.39s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.63s CPU      0.64s WALL (      25 calls)
     cegterg      :    915.03s CPU    924.84s WALL (      79 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :    582.26s CPU    587.81s WALL (    1446 calls)
     s_psi        :    101.23s CPU    102.17s WALL (    1446 calls)
     g_psi        :      4.16s CPU      4.20s WALL (    1342 calls)
     cdiaghg      :      2.07s CPU      2.09s WALL (    1367 calls)

     Called by h_psi:
     h_psi:pot    :    580.27s CPU    585.18s WALL (    1446 calls)
     h_psi:calbec :    102.98s CPU    103.75s WALL (    1446 calls)
     vloc_psi     :    375.90s CPU    379.32s WALL (    1446 calls)
     add_vuspsi   :    101.36s CPU    102.11s WALL (    1446 calls)

     General routines
     calbec       :    102.97s CPU    103.74s WALL (    1446 calls)
     fft          :      0.26s CPU      0.26s WALL (      12 calls)
     fftw         :    324.38s CPU    327.22s WALL (   26598 calls)
     davcio       :      0.05s CPU      0.41s WALL (      50 calls)

     Parallel routines

     PWSCF        :  18m55.99s CPU  19m15.70s WALL


   This run was terminated on:  16: 8:56  15Feb2021            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=

the .win

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begin projections
 random
end projections
num_wann  19
iprint   2
dis_win_min    -4.000000000000
dis_win_max     4.000000000000
dis_froz_min    -5.000000000000
dis_froz_max    -1.000000000000
num_iter     300
 bands_plot = .true.                                                                                                                                                                                                                                             
 begin kpoint_path                                                                                                                                                                                                                                               
 G 0.00 0.00 0.00 Z 0.50 0.00 0.00                                                                                                                                                                                                                               
 Z 0.50 0.00 0.00 T 0.50 0.50 0.00                                                                                                                                                                                                                               
 T 0.50 0.50 0.00 Y 0.00 0.50 0.00                                                                                                                                                                                                                               
 Y 0.00 0.50 0.00 G 0.00 0.00 0.00                                                                                                                                                                                                                               
 end kpoint_path                                                                                                                                                                                                                                                 
 bands_plot_format = gnuplot                                                                                                                                                                                                                                     
 search_shells=40                                                                                                                                                                                                                                                
 dis_num_iter= 20000

epw.out

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     -------------------------------------------------------------------

     Dipole matrix elements calculated


     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :    988.07s CPU    988.54s WALL (       1 calls)
     Symmetries of Bravais lattice:   4
     Symmetries of crystal:           2


     ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q:  2
          in addition sym. q -> -q+G:

     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
   9853.6237016919986        29225.459623971317     

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine readmat_shuffle2 (1):
     inconsistent data
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

i tried to put all the outputs but the message can't support the files
just to notice that the system don't gives an imaginary frequencies
Thanks a lot
best

Posted: **Wed Feb 24, 2021 12:30 pm**

the epw out

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                                       ``:oss/                                        
                           `.+s+.     .+ys--yh+     `./ss+.                           
                          -sh//yy+`   +yy   +yy    -+h+-oyy                           
                          -yh- .oyy/.-sh.   .syo-.:sy-  /yh                           
                 `.-.`    `yh+   -oyyyo.     `/syys:    oys      `.`                  
               `/+ssys+-` `sh+      `                   oys`   .:osyo`                
               -yh- ./syyooyo`                          .sys+/oyo--yh/                
               `yy+    .-:-.                             `-/+/:`  -sh-                
                /yh.                                              oys                 
          ``..---hho---------`   .---------..`      `.-----.`    -hd+---.             
       `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+.   yNMMMMMNm-  oNMMMMMNmo++:`        
       +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`       
       -yy/   /MMM+.`-+/``mMMy-   `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs        
        -yy+` /MMMo:-mMM+`-oo/.    mMMh:     `dMMN/`  dMMm:`dMMMMy..MMMo-.+yo`        
         .sys`/MMMMNNMMMs-         mMMmyooooymMMNo:   oMMM/sMMMMMM++MMN//oh:          
          `sh+/MMMhyyMMMs- `-`     mMMMMMMMMMNmy+-`   -MMMhMMMsmMMmdMMd/yy+           
    `-/+++oyy-/MMM+.`/hh/.`mNm:`   mMMd+/////:-.`      NMMMMMd/:NMMMMMy:/yyo/:.`      
   +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---`           hMMMMN+. oMMMMMo. `-+osyso:`   
   syo     `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:`         +MMMMs:`  dMMMN/`     ``:syo   
   /yh`     :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:`         .oyys:`   .oyys:`        +yh   
   -yh-        ````````````````    `````````              ``        ``          oys   
   -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:   
   shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`   
                                                                                      
  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,                                 
                                                Comput. Phys. Commun. 209, 116 (2016) 
                                                                                      

     Program EPW v.5.1.0 starts on 22Feb2021 at 17: 5: 7 

     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
     K-points division:     npool     =       4

     Reading data from directory:
     ./B3S.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file S.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  3S 3P renormalized

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2189    2189    655               271847   271847   44841


     negative rho (up, down):  1.245E-03 0.000E+00

     --                                                                         

     bravais-lattice index     =            0
     lattice parameter (a_0)   =      11.5337  a.u.
     unit-cell volume          =    4328.1212 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            2
     kinetic-energy cut-off    =      60.0000  Ry
     charge density cut-off    =     240.0000  Ry
     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)


     celldm(1)=   11.53371  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000 -0.0048  0.0000 )  
               a(2) = (  0.0065  0.8608  0.0000 )  
               a(3) = (  0.0000  0.0000  3.2769 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000 -0.0075  0.0000 )  
               b(2) = (  0.0056  1.1616 -0.0000 )  
               b(3) = ( -0.0000  0.0000  0.3052 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        S   32.0650   tau( 1) = (    0.25596    0.26477    1.63844  )
        2        S   32.0650   tau( 2) = (    0.75834    0.54641    1.63844  )
        3        B   10.8110   tau( 3) = (    0.75569    0.24798    1.63844  )
        4        B   10.8110   tau( 4) = (    0.02321    0.70155    1.63844  )
        5        B   10.8110   tau( 5) = (    0.49554    0.69937    1.63844  )
        6        B   10.8110   tau( 6) = (    0.51875    0.11176    1.63844  )
        7        B   10.8110   tau( 7) = (    0.99108    0.10958    1.63844  )
        8        B   10.8110   tau( 8) = (    0.25859    0.56317    1.63844  )

      3 Sym.Ops. (with q -> -q+G )


     G cutoff =  808.7035  ( 271847 G-vectors)     FFT grid: ( 60, 50,192)
     number of k points=  100  gaussian broad. (Ry)=  0.0200     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0200000
        k(    2) = (   0.0005594   0.1161615   0.0000000), wk =   0.0200000
        k(    3) = (   0.0011188   0.2323230   0.0000000), wk =   0.0200000
        k(    4) = (   0.0016781   0.3484845   0.0000000), wk =   0.0200000
        k(    5) = (   0.0022375   0.4646460   0.0000000), wk =   0.0200000
        k(    6) = (   0.0027969   0.5808075   0.0000000), wk =   0.0200000
        k(    7) = (   0.0033563   0.6969690   0.0000000), wk =   0.0200000
        k(    8) = (   0.0039156   0.8131305   0.0000000), wk =   0.0200000
        k(    9) = (   0.0044750   0.9292920   0.0000000), wk =   0.0200000
        k(   10) = (   0.0050344   1.0454535   0.0000000), wk =   0.0200000
        k(   11) = (   0.0999975  -0.0007520   0.0000000), wk =   0.0200000
        k(   12) = (   0.1005569   0.1154095   0.0000000), wk =   0.0200000
        k(   13) = (   0.1011163   0.2315710   0.0000000), wk =   0.0200000
        k(   14) = (   0.1016757   0.3477325   0.0000000), wk =   0.0200000
        k(   15) = (   0.1022350   0.4638940   0.0000000), wk =   0.0200000
        k(   16) = (   0.1027944   0.5800555   0.0000000), wk =   0.0200000
        k(   17) = (   0.1033538   0.6962170   0.0000000), wk =   0.0200000
        k(   18) = (   0.1039132   0.8123785   0.0000000), wk =   0.0200000
        k(   19) = (   0.1044726   0.9285400   0.0000000), wk =   0.0200000
        k(   20) = (   0.1050319   1.0447016   0.0000000), wk =   0.0200000
        k(   21) = (   0.1999951  -0.0015040   0.0000000), wk =   0.0200000
        k(   22) = (   0.2005545   0.1146576   0.0000000), wk =   0.0200000
        k(   23) = (   0.2011138   0.2308191   0.0000000), wk =   0.0200000
        k(   24) = (   0.2016732   0.3469806   0.0000000), wk =   0.0200000
        k(   25) = (   0.2022326   0.4631421   0.0000000), wk =   0.0200000
        k(   26) = (   0.2027920   0.5793036   0.0000000), wk =   0.0200000
        k(   27) = (   0.2033513   0.6954651   0.0000000), wk =   0.0200000
        k(   28) = (   0.2039107   0.8116266   0.0000000), wk =   0.0200000
        k(   29) = (   0.2044701   0.9277881   0.0000000), wk =   0.0200000
        k(   30) = (   0.2050295   1.0439496   0.0000000), wk =   0.0200000
        k(   31) = (   0.2999926  -0.0022559   0.0000000), wk =   0.0200000
        k(   32) = (   0.3005520   0.1139056   0.0000000), wk =   0.0200000
        k(   33) = (   0.3011114   0.2300671   0.0000000), wk =   0.0200000
        k(   34) = (   0.3016707   0.3462286   0.0000000), wk =   0.0200000
        k(   35) = (   0.3022301   0.4623901   0.0000000), wk =   0.0200000
        k(   36) = (   0.3027895   0.5785516   0.0000000), wk =   0.0200000
        k(   37) = (   0.3033489   0.6947131   0.0000000), wk =   0.0200000
        k(   38) = (   0.3039083   0.8108746   0.0000000), wk =   0.0200000
        k(   39) = (   0.3044676   0.9270361   0.0000000), wk =   0.0200000
        k(   40) = (   0.3050270   1.0431976   0.0000000), wk =   0.0200000
        k(   41) = (   0.3999902  -0.0030079   0.0000000), wk =   0.0200000
        k(   42) = (   0.4005495   0.1131536   0.0000000), wk =   0.0200000
        k(   43) = (   0.4011089   0.2293151   0.0000000), wk =   0.0200000
        k(   44) = (   0.4016683   0.3454766   0.0000000), wk =   0.0200000
        k(   45) = (   0.4022277   0.4616381   0.0000000), wk =   0.0200000
        k(   46) = (   0.4027870   0.5777996   0.0000000), wk =   0.0200000
        k(   47) = (   0.4033464   0.6939611   0.0000000), wk =   0.0200000
        k(   48) = (   0.4039058   0.8101226   0.0000000), wk =   0.0200000
        k(   49) = (   0.4044652   0.9262841   0.0000000), wk =   0.0200000
        k(   50) = (   0.4050246   1.0424456   0.0000000), wk =   0.0200000
        k(   51) = (   0.4999877  -0.0037599   0.0000000), wk =   0.0200000
        k(   52) = (   0.5005471   0.1124016   0.0000000), wk =   0.0200000
        k(   53) = (   0.5011064   0.2285631   0.0000000), wk =   0.0200000
        k(   54) = (   0.5016658   0.3447246   0.0000000), wk =   0.0200000
        k(   55) = (   0.5022252   0.4608861   0.0000000), wk =   0.0200000
        k(   56) = (   0.5027846   0.5770476   0.0000000), wk =   0.0200000
        k(   57) = (   0.5033440   0.6932091   0.0000000), wk =   0.0200000
        k(   58) = (   0.5039033   0.8093706   0.0000000), wk =   0.0200000
        k(   59) = (   0.5044627   0.9255321   0.0000000), wk =   0.0200000
        k(   60) = (   0.5050221   1.0416936   0.0000000), wk =   0.0200000
        k(   61) = (   0.5999852  -0.0045119   0.0000000), wk =   0.0200000
        k(   62) = (   0.6005446   0.1116496   0.0000000), wk =   0.0200000
        k(   63) = (   0.6011040   0.2278111   0.0000000), wk =   0.0200000
        k(   64) = (   0.6016634   0.3439727   0.0000000), wk =   0.0200000
        k(   65) = (   0.6022227   0.4601342   0.0000000), wk =   0.0200000
        k(   66) = (   0.6027821   0.5762957   0.0000000), wk =   0.0200000
        k(   67) = (   0.6033415   0.6924572   0.0000000), wk =   0.0200000
        k(   68) = (   0.6039009   0.8086187   0.0000000), wk =   0.0200000
        k(   69) = (   0.6044602   0.9247802   0.0000000), wk =   0.0200000
        k(   70) = (   0.6050196   1.0409417   0.0000000), wk =   0.0200000
        k(   71) = (   0.6999828  -0.0052638   0.0000000), wk =   0.0200000
        k(   72) = (   0.7005421   0.1108977   0.0000000), wk =   0.0200000
        k(   73) = (   0.7011015   0.2270592   0.0000000), wk =   0.0200000
        k(   74) = (   0.7016609   0.3432207   0.0000000), wk =   0.0200000
        k(   75) = (   0.7022203   0.4593822   0.0000000), wk =   0.0200000
        k(   76) = (   0.7027797   0.5755437   0.0000000), wk =   0.0200000
        k(   77) = (   0.7033390   0.6917052   0.0000000), wk =   0.0200000
        k(   78) = (   0.7038984   0.8078667   0.0000000), wk =   0.0200000
        k(   79) = (   0.7044578   0.9240282   0.0000000), wk =   0.0200000
        k(   80) = (   0.7050172   1.0401897   0.0000000), wk =   0.0200000
        k(   81) = (   0.7999803  -0.0060158   0.0000000), wk =   0.0200000
        k(   82) = (   0.8005397   0.1101457   0.0000000), wk =   0.0200000
        k(   83) = (   0.8010991   0.2263072   0.0000000), wk =   0.0200000
        k(   84) = (   0.8016584   0.3424687   0.0000000), wk =   0.0200000
        k(   85) = (   0.8022178   0.4586302   0.0000000), wk =   0.0200000
        k(   86) = (   0.8027772   0.5747917   0.0000000), wk =   0.0200000
        k(   87) = (   0.8033366   0.6909532   0.0000000), wk =   0.0200000
        k(   88) = (   0.8038959   0.8071147   0.0000000), wk =   0.0200000
        k(   89) = (   0.8044553   0.9232762   0.0000000), wk =   0.0200000
        k(   90) = (   0.8050147   1.0394377   0.0000000), wk =   0.0200000
        k(   91) = (   0.8999778  -0.0067678   0.0000000), wk =   0.0200000
        k(   92) = (   0.9005372   0.1093937   0.0000000), wk =   0.0200000
        k(   93) = (   0.9010966   0.2255552   0.0000000), wk =   0.0200000
        k(   94) = (   0.9016560   0.3417167   0.0000000), wk =   0.0200000
        k(   95) = (   0.9022154   0.4578782   0.0000000), wk =   0.0200000
        k(   96) = (   0.9027747   0.5740397   0.0000000), wk =   0.0200000
        k(   97) = (   0.9033341   0.6902012   0.0000000), wk =   0.0200000
        k(   98) = (   0.9038935   0.8063627   0.0000000), wk =   0.0200000
        k(   99) = (   0.9044529   0.9225242   0.0000000), wk =   0.0200000
        k(  100) = (   0.9050122   1.0386857   0.0000000), wk =   0.0200000

     PseudoPot. # 1 for S  read from file:
     ./S.pbesol-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 69228e94280f4b33c22721cb6cb5e2e9
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1151 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for B  read from file:
     ./B.pbesol-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 899f0a413b756106fdc5644e237f49d6
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1059 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 

     EPW          :     12.08s CPU     29.61s WALL

     EPW          :     51.15s CPU   1m10.09s WALL

     No wavefunction gauge setting applied
     -------------------------------------------------------------------
     Wannierization on 10 x 10 x  1 electronic grid
     -------------------------------------------------------------------

     Spin CASE ( default = unpolarized )

     Initializing Wannier90


     Initial Wannier projections

     (   0.99756   0.56682   0.96592) :  l =   0 mr =   1
     (   0.74793   0.36739   0.48064) :  l =   0 mr =   1
     (   0.07375   0.00536   0.34708) :  l =   0 mr =   1
     (   0.34224   0.21795   0.13316) :  l =   0 mr =   1
     (   0.90052   0.38677   0.44548) :  l =   0 mr =   1
     (   0.66193   0.01611   0.65085) :  l =   0 mr =   1
     (   0.64641   0.32299   0.85569) :  l =   0 mr =   1
     (   0.40129   0.20687   0.96854) :  l =   0 mr =   1
     (   0.59840   0.67298   0.45688) :  l =   0 mr =   1
     (   0.33002   0.10038   0.75545) :  l =   0 mr =   1
     (   0.60569   0.71905   0.89733) :  l =   0 mr =   1
     (   0.65823   0.15072   0.61231) :  l =   0 mr =   1
     (   0.97866   0.99914   0.25680) :  l =   0 mr =   1
     (   0.55087   0.65905   0.55401) :  l =   0 mr =   1
     (   0.97776   0.90192   0.65792) :  l =   0 mr =   1
     (   0.72886   0.40246   0.92863) :  l =   0 mr =   1
     (   0.14784   0.67453   0.76961) :  l =   0 mr =   1
     (   0.33932   0.11582   0.61437) :  l =   0 mr =   1
     (   0.82062   0.94709   0.73113) :  l =   0 mr =   1

      - Number of bands is ( 19)
      - Number of total bands is ( 19)
      - Number of excluded bands is (  0)
      - Number of wannier functions is ( 19)
      - All guiding functions are given 

  Reading data about k-point neighbours 

      - All neighbours are found 

     AMN
      k points =   100 in    4 pools
            1 of   25 on ionode
            2 of   25 on ionode
            3 of   25 on ionode
            4 of   25 on ionode
            5 of   25 on ionode
            6 of   25 on ionode
            7 of   25 on ionode
            8 of   25 on ionode
            9 of   25 on ionode
           10 of   25 on ionode
           11 of   25 on ionode
           12 of   25 on ionode
           13 of   25 on ionode
           14 of   25 on ionode
           15 of   25 on ionode
           16 of   25 on ionode
           17 of   25 on ionode
           18 of   25 on ionode
           19 of   25 on ionode
           20 of   25 on ionode
           21 of   25 on ionode
           22 of   25 on ionode
           23 of   25 on ionode
           24 of   25 on ionode
           25 of   25 on ionode

     AMN calculated

     MMN
      k points =   100 in    4 pools
            1 of   25 on ionode
            2 of   25 on ionode
            3 of   25 on ionode
            4 of   25 on ionode
            5 of   25 on ionode
            6 of   25 on ionode
            7 of   25 on ionode
            8 of   25 on ionode
            9 of   25 on ionode
           10 of   25 on ionode
           11 of   25 on ionode
           12 of   25 on ionode
           13 of   25 on ionode
           14 of   25 on ionode
           15 of   25 on ionode
           16 of   25 on ionode
           17 of   25 on ionode
           18 of   25 on ionode
           19 of   25 on ionode
           20 of   25 on ionode
           21 of   25 on ionode
           22 of   25 on ionode
           23 of   25 on ionode
           24 of   25 on ionode
           25 of   25 on ionode
     MMN calculated

     Running Wannier90

     Wannier Function centers (cartesian, alat) and spreads (ang):

     (   0.26574   0.05192  -0.00265) :  ********
     (   0.72801   0.41232   1.62631) :   1.57842
     (   0.02862  -0.01465   1.57089) :   2.37993
     (   0.64758  -0.08335   1.62713) :  43.45374
     (   0.87004   0.22286   1.61166) :   2.38683
     (   0.49790  -0.01681  -1.61280) :   4.92475
     (   0.68249   0.05158   0.63818) :  92.24430
     (   0.45400   0.01661  -0.54797) :  95.80960
     (   0.69120   0.58639   1.57216) :   1.48289
     (   0.53747  -0.09412   1.59931) :   3.90273
     (   0.26769   0.93554   1.60906) :   4.92485
     (   0.67411   0.18184  -1.57164) :   3.60743
     (   1.15897   1.05659   1.60341) :   2.28950
     (   0.61549   0.58131  -1.57184) :   2.12295
     (   1.01582   0.76139  -1.55709) :   2.28497
     (   0.17958  -0.03595   1.60800) :   7.71578
     (   0.10193   0.71359  -0.66934) :  87.37067
     (   0.30434   0.19014  -1.57319) :   2.03819
     (   0.82501   0.76231  -0.29065) :  ********

     -------------------------------------------------------------------
     WANNIER      :    903.12s CPU    905.41s WALL (       1 calls)
     -------------------------------------------------------------------

     Dipole matrix elements calculated


     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :    988.07s CPU    988.54s WALL (       1 calls)
     Symmetries of Bravais lattice:   4
     Symmetries of crystal:           2


     ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q:  2
          in addition sym. q -> -q+G:

     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
   9853.6237016919986        29225.459623971317     

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine readmat_shuffle2 (1):
     inconsistent data
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Posted: **Wed Feb 24, 2021 4:33 pm**

Dear ilias-serifi:

First, you are using the old version of EPW which I don't know about; the one thing I can tell you is that the version you are using doesn't support PAW.
So I would suggest you to try the most recent version of EPW v5.3.1 which fixes several bugs and improves some functionalities.
In addition, I would suggest you to start with norm-conserving pseudopotentials instead of PAW, and more importantly, reconstruct Wannier functions (WFs); irrespective of the error you encountered, you can't proceed with these WFs with large spread.

Regarding the use of recent version of EPW, please check the changes in some inputs (for example, nbndskip is not used any more) at the page, https://docs.epw-code.org/doc/Releases.html (please look at both the changes in EPW v5.3 and EPW v.5.3.1).

i tried to find a solution by doing projection of B and S by combining sp sp2 and sp3 but i get an error message
in the system i have 19 bands i use nbndskip to reduce the bands in the wannierization and i didn't get any result

You didn't provide me with wannier90.win and wannier90.wout for this choice of projections; you can find these files in your working directory.

Lastly, regarding the use of EPW for 2D materials, please check the page at viewtopic.php?f=3&t=1311 .

Sincerely,

H. Lee

EPW Forum

projection error

projection error

Re: projection error

Re: projection error

Re: projection error

Re: projection error