Error in routine read_frequencies

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Moderator: hlee

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ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Error in routine read_frequencies

Post by ray »

Dear Developers,
I tried to use EPW 5.4.1 to calculate the superconducting properties and met running error with the information,
Could you please tell me how to fix this problem? Thank you!
Ray

epw1.out:

Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

===================================================================
Memory usage: VmHWM = 1461Mb
VmPeak = 4443Mb
===================================================================

Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform MP k-mesh: 8 8 8
Size of k point mesh for interpolation: 150
Max number of k points per pool: 20

Fermi energy coarse grid = 9.372454 eV

Fermi energy is calculated from the fine k-mesh: Ef = 13.941903 eV

Warning: check if difference with Fermi level fine grid makes sense

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

ibndmin = ***** ebndmin = ********* eV
ibndmax = 0 ebndmax = ********* eV


Number of ep-matrix elements per pool : -562015068 ~= ******* Kb (@ 8 bytes/ DP)
We only need to compute 0 q-points

===================================================================
Memory usage: VmHWM = 1461Mb
VmPeak = 4443Mb
===================================================================

Fermi surface calculation on fine mesh
Fermi level (eV) = 13.941903
-99999 bands within the Fermi window


===================================================================
Solve anisotropic Eliashberg equations
===================================================================


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_frequencies (108):
error opening file ./sh3.ephmat/freq
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

the epw1.in is listed as follows:
&inputepw
prefix = 'sh3',
amass(1) = 24.31,
amass(2) = 50.94,
amass(3) = 1.008,
outdir = './'
dvscf_dir = '../phonon/save'
restart = .true.

ep_coupling = .true.
elph = .true.

epwwrite = .true.
epwread = .false.

etf_mem = 1

wannierize = .true.
nbndsub = 28

num_iter = 200
dis_froz_max = 4.5
proj(1) = 'Mg:s;px;py;pz'
proj(2) = 'V:d'
proj(3) = 'H:s'

iverbosity = 2

fsthick = 0.2 ! eV
degaussw = 0.05 ! eV
fermi_plot = .true.
ephwrite = .true.
eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

nsiter = 500
conv_thr_iaxis = 1.0d-3
wscut = 0.5 ! eV
muc = 0.05

nstemp = 3
temps = 10 20

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 2
nq2 = 2
nq3 = 2

mp_mesh_k = .true.
nkf1 = 8
nkf2 = 8
nkf3 = 8

nqf1 = 4
nqf2 = 4
nqf3 = 4
/

the construction of Wannier functions
Attachments
DRV2)YPTO@MRPH4{_288RFN.png
DRV2)YPTO@MRPH4{_288RFN.png (59.78 KiB) Viewed 881 times

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine read_frequencies

Post by hlee »

Dear ray:

It seems that you have troubles when restarting the calculations.
Could you confirm that (1) you are restarting calculations and (2) you have all necessary files for restart?

Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Re: Error in routine read_frequencies

Post by ray »

Dear Dr. H. Lee

Thanks for your reply, I removed the "restart" parameter and recalculated it, but I have a another problem now. the e-ph coupling strength in my output file is zero.

epw.in

Code: Select all

--
&inputepw
  prefix      = 'sh3',
  amass(1)    = 24.31,
  amass(2)    = 50.94,
  amass(3)    = 1.008,
  outdir      = './'
  dvscf_dir   = '../phonon/save'

  ep_coupling = .true.
  elph        = .true.

  epwwrite    = .true.
  epwread     = .false.

  etf_mem     =  1 

  wannierize  = .true.
  nbndsub     =  28

  num_iter    = 200
  dis_froz_max = 4.5
  proj(1)     = 'Mg:s;px;py;pz'
  proj(2)     = 'V:d'
  proj(3)     = 'H:s'

  iverbosity  = 2

  fsthick     = 1   ! eV
  degaussw    = 0.05  ! eV

  fermi_plot  = .true.
  ephwrite    = .true. 
  eliashberg  = .true.

  laniso      = .true.
  limag       = .true.
  lpade       = .true.

  nsiter      = 500
  conv_thr_iaxis = 1.0d-3
  wscut       = 0.5  ! eV
  muc         = 0.1

  nstemp      = 3
  temps       = 10  20

  nk1         = 6
  nk2         = 6
  nk3         = 6

  nq1         = 2
  nq2         = 2
  nq3         = 2

  mp_mesh_k   = .true.
  nkf1        = 40
  nkf2        = 40
  nkf3        = 40

  nqf1        = 20
  nqf2        = 20
  nqf3        = 20
 /
epw.out

Code: Select all

                                                                                      
     ===================================================================
     irreducible q point #    6
     ===================================================================

     Symmetries of small group of q: 16
          in addition sym. q -> -q+G:
 
     Number of q in the star =    1
     List of q in the star:
          1  -0.111186075  -0.111186075  -0.110995849
 
        q(    8 ) = (  -0.1111861  -0.1111861  -0.1109958 )

     Band disentanglement is used: nbndsub =   28
     Use zone-centred Wigner-Seitz cells 
     Number of WS vectors for electrons      343
     Number of WS vectors for phonons       27
     Number of WS vectors for electron-phonon       27
     Maximum number of cores for efficient parallelization     1134
     Results may improve by using use_ws == .TRUE. 

     Velocity matrix elements calculated
 
 
     Bloch2wane:          1 /          8
     Bloch2wane:          2 /          8
     Bloch2wane:          3 /          8
     Bloch2wane:          4 /          8
     Bloch2wane:          5 /          8
     Bloch2wane:          6 /          8
     Bloch2wane:          7 /          8
     Bloch2wane:          8 /          8
 
     Bloch2wanp:          1 /          2
     Bloch2wanp:          2 /          2

     Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

     ===================================================================
     Memory usage:  VmHWM =      1284Mb
                   VmPeak =      5104Mb
     ===================================================================
     
     Using uniform q-mesh:   20  20  20
     Size of q point mesh for interpolation:       8000
     Using uniform MP k-mesh:   40  40  40
     Size of k point mesh for interpolation:       9702
     Max number of k points per pool:              486

     Fermi energy coarse grid =   9.372692 eV

     Fermi energy is calculated from the fine k-mesh: Ef =  13.892011 eV

     Warning: check if difference with Fermi level fine grid makes sense

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

              ibndmin =    28  ebndmin =    12.893 eV
              ibndmax =    28  ebndmax =    13.712 eV


     Number of ep-matrix elements per pool :        10206 ~=   79.73 Kb (@ 8 bytes/ DP)
     Number selected, total            100            222
     Number selected, total            200            356
     Number selected, total            300            476
     Number selected, total            400            715
     Number selected, total            500            833
     Number selected, total            600           1080
     Number selected, total            700           1202
     Number selected, total            800           1483
     Number selected, total            900           1617
     Number selected, total           1000           1943
     Number selected, total           1100           2340
     Number selected, total           1200           5460
     Number selected, total           1300           5639
     Number selected, total           1400           5984
     Number selected, total           1500           6305
     Number selected, total           1600           6437
     Number selected, total           1700           6722
     Number selected, total           1800           6845
     Number selected, total           1900           7106
     Number selected, total           2000           7226
     Number selected, total           2100           7464
     Number selected, total           2200           7590
     Number selected, total           2300           7720
     Number selected, total           2400           7944
     We only need to compute     2447 q-points
      

     Nr. of irreducible k-points on the uniform grid:      4851


     Finish mapping k+sign*q onto the fine irreducibe k-mesh and writing .ikmap file


     Nr irreducible k-points within the Fermi shell =       509 out of      4851

     Progression iq (fine) =        100/      2447
     Progression iq (fine) =        200/      2447
     Progression iq (fine) =        300/      2447
     Progression iq (fine) =        400/      2447
     Progression iq (fine) =        500/      2447
     Progression iq (fine) =        600/      2447
     Progression iq (fine) =        700/      2447
     Progression iq (fine) =        800/      2447
     Progression iq (fine) =        900/      2447
     Progression iq (fine) =       1000/      2447
     Progression iq (fine) =       1100/      2447
     Progression iq (fine) =       1200/      2447
     Progression iq (fine) =       1300/      2447
     Progression iq (fine) =       1400/      2447
     Progression iq (fine) =       1500/      2447
     Progression iq (fine) =       1600/      2447
     Progression iq (fine) =       1700/      2447
     Progression iq (fine) =       1800/      2447
     Progression iq (fine) =       1900/      2447
     Progression iq (fine) =       2000/      2447
     Progression iq (fine) =       2100/      2447
     Progression iq (fine) =       2200/      2447
     Progression iq (fine) =       2300/      2447
     Progression iq (fine) =       2400/      2447
                  Fermi level (eV) =    0.138920107841539D+02
     DOS(states/spin/eV/Unit Cell) =   -0.391600303065263D-07
            Electron smearing (eV) =    0.500000000000000D-01
                 Fermi window (eV) =    0.100000000000000D+01
      
     Finish writing .ephmat files

     ===================================================================
     Memory usage:  VmHWM =      1496Mb
                   VmPeak =      5304Mb
     ===================================================================

     Fermi surface calculation on fine mesh
                  Fermi level (eV) =  13.892011
           1   bands within the Fermi window


     ===================================================================
     Solve anisotropic Eliashberg equations
     ===================================================================


     Finish reading freq file

                  Fermi level (eV) =     1.3892010784E+01
     DOS(states/spin/eV/Unit Cell) =    -3.9160030307E-08
            Electron smearing (eV) =     5.0000000000E-02
                 Fermi window (eV) =     1.0000000000E+00
     Nr irreducible k-points within the Fermi shell =       509 out of      4851

           1 bands within the Fermi window


     Finish reading egnv file 


     Max nr of q-points =       812


     Finish reading ikmap files


     Start reading .ephmat files


     Finish reading .ephmat files

     Electron-phonon coupling strength =   -0.0000000
 
     Estimated Allen-Dynes Tc = ************ K for muc =    0.05000
  
     Estimated w_log in Allen-Dynes Tc =     5.212891 meV
  
     Estimated BCS superconducting gap = ************ meV
  
    
     temp(  1) =     10.00000 K
    
     Solve anisotropic Eliashberg equations on imaginary-axis
    
     Total number of frequency points nsiw(     1) =     92
     Cutoff frequency wscut =     0.5008
    

     Size of allocated memory per pool: ~=    0.0571 Gb
        iter      ethr          znormi      deltai [meV]
          1   5.441040E+10   1.000000E+00  -1.517236E-01
          2   5.196330E-04   1.000000E+00  -1.518025E-01
     Convergence was reached in nsiter =      2
 
     iaxis_imag   :      5.26s CPU      7.08s WALL (       1 calls)
 
    
     Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
     Cutoff frequency wscut =     0.5000
    
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN
 One or more Pade coefficients are NaN

        pade    Re[znorm]   Re[delta] [meV]
         82            NaN  -1.518025E-01
 
     Convergence was reached for N =     82 Pade approximants
 
     raxis_pade   :      1.23s CPU      6.76s WALL (       1 calls)
 
     itemp =   1   total cpu time :             13.84 secs
 
    
     temp(  2) =     15.00000 K
    
     Solve anisotropic Eliashberg equations on imaginary-axis
    
     Total number of frequency points nsiw(     2) =     62
     Cutoff frequency wscut =     0.5076
    

     Size of allocated memory per pool: ~=    0.0470 Gb
        iter      ethr          znormi      deltai [meV]
          1   4.762258E+02   1.000000E+00   3.194325E-04
          2   2.116697E+00   1.000000E+00   1.024907E-04
          3   8.549668E+02   1.000000E+00   1.197367E-07
          4   3.835524E+02   1.000000E+00  -3.129945E-10
          5   9.949440E+04   1.000000E+00  -3.145818E-15
          6   7.367092E+01   1.000000E+00  -4.212911E-17
          7   4.483779E+02   1.000000E+00  -9.374986E-20
          8   5.473468E+04   1.000000E+00   1.712947E-24
          9   7.690683E-01   1.000000E+00   7.417065E-24
         10   1.736794E+02   1.000000E+00  -4.295280E-26
         11   2.326704E+01   1.000000E+00   1.928987E-27
         12   3.451850E+00   1.000000E+00  -7.867478E-28
         13   6.328373E+01   1.000000E+00  -1.223868E-29
         14   2.255886E+02   1.000000E+00   5.449369E-32
         15   6.867854E+00   1.000000E+00   6.926125E-33
         16   4.658394E+01   1.000000E+00   1.455559E-34
         17   1.164743E+01   1.000000E+00  -1.367053E-35
         18   1.156025E+01   1.000000E+00  -1.088396E-36
         19   1.412746E+02   1.000000E+00  -7.649965E-39
         20   6.628279E+00   1.000000E+00   1.359202E-39
         21   1.659475E+01   1.000000E+00   7.725038E-41
         22   3.915344E+01   1.000000E+00  -2.024729E-42
         23   3.569509E+00   1.000000E+00  -4.430955E-43
         24   3.411480E+01   1.000000E+00  -1.261848E-44
         25   2.857179E+02   1.000000E+00  -4.401006E-47
         26   2.333754E+00   1.000000E+00   3.299716E-47
         27   7.034728E+02   1.000000E+00   4.683946E-50
         28   2.068386E+00   1.000000E+00  -4.384135E-50
         29   6.121620E+00   1.000000E+00   8.560056E-51
         30   3.478477E+01   1.000000E+00   2.392095E-52
         31   1.239543E+02   1.000000E+00  -1.945517E-54
         32   4.381404E+00   1.000000E+00  -3.615258E-55
         33   4.124923E+01   1.000000E+00  -8.556978E-57
         34   1.318491E+02   1.000000E+00  -6.441126E-59
         35   1.253354E+02   1.000000E+00  -5.098431E-61
         36   1.493205E+02   1.000000E+00   3.437439E-63
         37   1.263538E+00   1.000000E+00  -1.304345E-62
         38   8.594373E+02   1.000000E+00   1.519440E-65
         39   8.863290E-02   1.000000E+00   1.667211E-65
         40   5.929656E+00   1.000000E+00   2.405907E-66
         41   1.014411E+02   1.000000E+00   2.348576E-68
         42   3.681869E+00   1.000000E+00  -8.757236E-69
         43   1.366873E+01   1.000000E+00  -5.970003E-70
         44   7.294406E+01   1.000000E+00   8.298119E-72
         45   3.793686E+00   1.000000E+00  -2.970312E-72
         46   2.308018E+01   1.000000E+00  -1.233509E-73
         47   1.325738E+01   1.000000E+00  -8.651726E-75
         48   1.705476E+01   1.000000E+00  -4.791937E-76
         49   1.689193E+01   1.000000E+00  -2.678268E-77
         50   1.253072E+01   1.000000E+00   2.322724E-78
         51   3.607130E+00   1.000000E+00   5.041585E-79
         52   3.271641E+01   1.000000E+00   1.495291E-80
         53   8.418567E+01   1.000000E+00  -1.797535E-82
         54   1.382076E-01   1.000000E+00  -1.579268E-82
         55   5.252240E+02   1.000000E+00   3.012582E-85
         56   1.230194E+00   1.000000E+00   1.350817E-85
         57   8.971304E+00   1.000000E+00   1.354704E-86
         58   1.567381E+01   1.000000E+00  -9.232119E-88
         59   2.145091E+01   1.000000E+00  -4.112137E-89
         60   6.571286E+00   1.000000E+00  -5.431227E-90
         61   2.298784E+02   1.000000E+00  -2.352417E-92
         62   1.486328E+00   1.000000E+00   4.837099E-92
         63   8.920318E+00   1.000000E+00  -6.107204E-93
         64   2.051497E+01   1.000000E+00  -2.838583E-94
         65   6.025801E+01   1.000000E+00  -4.633816E-96
         66   1.041018E+01   1.000000E+00   4.924257E-97
         67   6.785564E+01   1.000000E+00   7.151569E-99
         68   6.166566E+00   1.000000E+00  -1.384201E-99
         69   6.598142E+00   1.000000E+00   2.472608-100
         70   3.881442E+01   1.000000E+00  -6.538797-102
         71   3.873626E+01   1.000000E+00  -1.645550-103
         72   3.400430E+00   1.000000E+00  -3.739520-104
         73   9.993788E+00   1.000000E+00   4.157892-105
         74   1.630077E+01   1.000000E+00   2.403299-106
         75   2.158415E+01   1.000000E+00   1.064153-107
         76   5.694039E+01   1.000000E+00   1.836634-109
         77   8.365657E+00   1.000000E+00  -2.493510-110
         78   1.195232E+01   1.000000E+00  -1.925145-111
         79   4.425649E+02   1.000000E+00  -4.340172-114
         80   2.310812E+00   1.000000E+00   3.311050-114
         81   1.271551E+01   1.000000E+00  -2.826211-115
         82   1.339351E+01   1.000000E+00   2.280397-116
         83   2.801775E+00   1.000000E+00   5.998241-117
         84   9.401474E+01   1.000000E+00   6.312962-119
         85   4.332221E+01   1.000000E+00  -1.491641-120
         86   4.479438E+00   1.000000E+00  -2.722257-121
         87   3.117949E+00   1.000000E+00   1.285325-121
         88   8.131593E+00   1.000000E+00  -1.802297-122
         89   1.260853E+01   1.000000E+00  -1.324388-123
         90   1.294484E+01   1.000000E+00   1.108753-124
         91   6.584893E+00   1.000000E+00   1.461791-125
         92   2.406385E+01   1.000000E+00  -6.338020-127
         93   1.994781E+01   1.000000E+00  -3.025625-128
         94   2.606842E+00   1.000000E+00  -8.388571-129
         95            NaN            NaN            NaN
         96            NaN            NaN            NaN
         97            NaN            NaN            NaN
         98            NaN            NaN            NaN
         99            NaN            NaN            NaN
        100            NaN            NaN            NaN
a2f:

Code: Select all

 .........................
 213.9063218  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 214.3367168  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 214.7671118  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 215.1975068  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 Integrated el-ph coupling
  #           -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 Phonon smearing (meV)
  #            0.0500000   0.1000000   0.1500000   0.2000000   0.2500000   0.3000000   0.3500000   0.4000000   0.4500000   0.5000000
Electron smearing (eV)   0.0500000
Fermi window (eV)   1.0000000
Summed el-ph coupling   -0.0000000

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine read_frequencies

Post by hlee »

Dear ray:
Fermi energy coarse grid = 9.372692 eV

Fermi energy is calculated from the fine k-mesh: Ef = 13.892011 eV

Warning: check if difference with Fermi level fine grid makes sense
I guess that your trouble is related to the large difference in the Fermi energy between coarse and find grids.
Could you check whether they were correctly calculated?

Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Re: Error in routine read_frequencies

Post by ray »

Dear Dr. H. Lee

Thanks for your reply, I have checked and recalculated it according to your suggestion.

Frist, I got the Fermi energy and the number of electrons form scf.out with 12x12x12 grids,

Code: Select all

the Fermi energy is     9.3731 ev
number of electrons       =        56.00
and then I determined the Wannier functions, as shown in the figure below

Code: Select all

num_bands =   46  
num_wann =    28  
dis_win_min   = -20d0
dis_win_max   = 15d0
dis_froz_min  =  -10d0      # energy window
dis_froz_max  =  7.8d0
#dis_num_iter  =  1000
num_iter      =  200
But the problems I encountered last time still exist, Is there anything else that needs to be modified?

Code: Select all

--
&inputepw
  prefix      = 'sh3',
  amass(1)    = 24.31,
  amass(2)    = 50.94,
  amass(3)    = 1.008,
  outdir      = './'
  dvscf_dir   = '../phonon/save'

  ep_coupling = .true.
  elph        = .true.

  epwwrite    = .true.
  epwread     = .false.

  etf_mem     =  1 

  wannierize  = .true.
  nbndsub     =  28

  num_iter    = 200
  dis_win_min   = -20d0
  dis_win_max   = 15d0
  dis_froz_min  =  -10d0   
  dis_froz_max  =  7.8d0
  proj(1)     = 'Mg:s;p'
  proj(2)     = 'V:d'
  proj(3)     = 'H:s'

  iverbosity  = 2

  fsthick     = 1   ! eV
  degaussw    = 0.05  ! eV

  fermi_plot  = .true.
  ephwrite    = .true. 
  eliashberg  = .true.

  laniso      = .true.
  limag       = .true.
  lpade       = .true.

  nsiter      = 500
  conv_thr_iaxis = 1.0d-3
  wscut       = 0.5  ! eV
  muc         = 0.1

  nstemp      = 3
  temps       = 10  20

  nk1         = 6
  nk2         = 6
  nk3         = 6

  nq1         = 2
  nq2         = 2
  nq3         = 2

  mp_mesh_k   = .true.
  nkf1        = 40
  nkf2        = 40
  nkf3        = 40

  nqf1        = 20
  nqf2        = 20
  nqf3        = 20
 /

Code: Select all

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

     Using uniform q-mesh:   20  20  20
     Size of q point mesh for interpolation:       8000
     Using uniform MP k-mesh:   40  40  40
     Size of k point mesh for interpolation:       9702
     Max number of k points per pool:              486

     Fermi energy coarse grid =   9.372660 eV

     Fermi energy is calculated from the fine k-mesh: Ef =  10.456740 eV

     Warning: check if difference with Fermi level fine grid makes sense

     ===================================================================
	 
	 ===================================================================
     Solve anisotropic Eliashberg equations
     ===================================================================


     Finish reading freq file

                  Fermi level (eV) =     1.3892010784E+01
     DOS(states/spin/eV/Unit Cell) =    -3.9160030307E-08
            Electron smearing (eV) =     5.0000000000E-02
                 Fermi window (eV) =     1.0000000000E+00
     Nr irreducible k-points within the Fermi shell =       509 out of      4851

           1 bands within the Fermi window


     Finish reading egnv file


     Max nr of q-points =      5114


     Finish reading ikmap files


     Start reading .ephmat files


     Finish reading .ephmat files

     Electron-phonon coupling strength =   -0.0000000

     Estimated Allen-Dynes Tc = ************ K for muc =    0.10000

     Estimated w_log in Allen-Dynes Tc =    28.016921 meV

     Estimated BCS superconducting gap = ************ meV
I have one more question: Must the number of Wanniers we need to determine be greater than or equal to 28? Because I realized that if it's less than 28, it's going to get an error:

Code: Select all

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
Attachments
dft-wannier.png
dft-wannier.png (46.16 KiB) Viewed 767 times

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine read_frequencies

Post by hlee »

Dear ray:

I guess your issue is related to the band manifold for Wannierization; I think you need to exclude some of bands for Wannierization.

I guess you are considering 46 bands in nscf calculation. Could you show me the eigenvalues of these 46 bands at one k point (for example, Gamma point)? You can find it in nscf.out.

Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Re: Error in routine read_frequencies

Post by ray »

Dear Dr. H. Lee

Thank you very much for your reply. For your convenience, I have attached my nscf files as follows.

part of nscf.in

Code: Select all

&CONTROL
calculation='nscf',
prefix='sh3',
pseudo_dir='./',
outdir='./',
verbosity='high',
/
&SYSTEM
ibrav=0,
nat=14,
ntyp=3,
ecutwfc=100,
ecutrho=1000,
occupations='smearing',
degauss=0.05,
smearing='methfessel-paxton',
/
&ELECTRONS
mixing_beta=0.1
conv_thr=1.0D-11,
/
...
...
...
K_POINTS crystal
216
  0.00000000  0.00000000  0.00000000  4.629630e-03
  0.00000000  0.00000000  0.16666667  4.629630e-03
  0.00000000  0.00000000  0.33333333  4.629630e-03
nscf.out

Code: Select all



     bravais-lattice index     =            0
     lattice parameter (alat)  =       8.4980  a.u.
     unit-cell volume          =     614.7542 (a.u.)^3
     number of atoms/cell      =           14
     number of atomic types    =            3
     number of electrons       =        56.00
     number of Kohn-Sham states=           34
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =    1000.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   8.498050  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   1.001714 )  

     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  0.998289 )  

     number of k points=   216  Methfessel-Paxton smearing, width (Ry)=  0.0500
                       cart. coord. in units 2pi/ala
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0092593
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0092593
        k(    4) = (   0.0000000   0.0000000   0.5000000), wk =   0.0092593
        k(    5) = (   0.0000000   0.0000000   0.6666667), wk =   0.0092593
 
     Dense  grid:   603037 G-vectors     FFT dimensions: ( 108, 108, 108)

     Smooth grid:   152515 G-vectors     FFT dimensions: (  72,  72,  72)

     Dynamical RAM for                 wfc:       9.89 MB

     Dynamical RAM for     wfc (w. buffer):       9.89 MB

     Dynamical RAM for           str. fact:      27.60 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:      20.95 MB

     Dynamical RAM for                qrad:       9.32 MB

     Dynamical RAM for          rho,v,vnew:      56.44 MB

     Dynamical RAM for           G-vectors:      35.67 MB

     Dynamical RAM for          h,s,v(r/c):       0.21 MB

     Dynamical RAM for          <psi|beta>:       0.04 MB

     Dynamical RAM for                 psi:      19.79 MB

     Dynamical RAM for                hpsi:      19.79 MB

     Dynamical RAM for                spsi:      19.79 MB

     Dynamical RAM for      wfcinit/wfcrot:      26.82 MB

     Dynamical RAM for           addusdens:      98.91 MB

     Estimated static dynamical RAM per process >     244.74 MB

     Estimated max dynamical RAM per process >     343.65 MB

     Estimated total dynamical RAM >       6.71 GB

     The potential is recalculated from file :
     ./sh3.save/charge-density

     Starting wfcs are   46 randomized atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     Computing kpt #:     1  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is       74.4 secs

     Computing kpt #:     2  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is      141.8 secs

     Computing kpt #:     3  of    11 on this pool
     c_bands:  2 eigenvalues not converged
     total cpu time spent up to now is      209.5 secs

     Computing kpt #:     4  of    11 on this pool
     c_bands:  2 eigenvalues not converged
     total cpu time spent up to now is      278.1 secs

     Computing kpt #:     5  of    11 on this pool
     c_bands:  2 eigenvalues not converged
     total cpu time spent up to now is      345.5 secs

     Computing kpt #:     6  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is      413.6 secs

     Computing kpt #:     7  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is      481.5 secs

     Computing kpt #:     8  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is      548.9 secs

     Computing kpt #:     9  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is      617.9 secs

     Computing kpt #:    10  of    11 on this pool
     total cpu time spent up to now is      687.4 secs

     Computing kpt #:    11  of    11 on this pool
     c_bands:  1 eigenvalues not converged
     total cpu time spent up to now is      755.3 secs

     ethr =  1.00E-13,  avg # of iterations =118.3

     total cpu time spent up to now is      756.6 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 ( 19117 PWs)   bands (ev):

   -67.3211 -67.3190 -55.1046 -55.0895 -34.0861 -34.0861 -34.0688 -34.0688
   -34.0451 -34.0406 -29.0160 -29.0138 -29.0138 -28.9929 -28.9195 -28.9195
    -2.2607   3.2610   3.2694   3.2694   3.8602   3.9503   4.5199   4.8658
     4.8658   6.4916   9.1544   9.1544   9.3460  10.1413  11.6547  11.6934
    11.8008  13.0468

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.7567   0.7567   0.5331  -0.0339  -0.0000  -0.0000
    -0.0000  -0.0000

          k = 0.0000 0.0000 0.1664 ( 19117 PWs)   bands (ev):

   -67.3211 -67.3190 -55.1046 -55.0895 -34.0861 -34.0861 -34.0688 -34.0688
   -34.0451 -34.0407 -29.0168 -29.0138 -29.0138 -28.9934 -28.9195 -28.9195
    -2.0531   2.2373   3.3356   3.3356   3.9794   4.0214   4.7515   4.7515
     5.4405   6.5836   9.0991   9.1385   9.1385  10.1042  10.7884  11.4820
    12.1854  12.6498

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.8117   0.7731   0.7731  -0.0313  -0.0061  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.0000 0.3328 ( 19085 PWs)   bands (ev):

   -67.3211 -67.3190 -55.1046 -55.0895 -34.0860 -34.0860 -34.0688 -34.0688
   -34.0451 -34.0407 -29.0185 -29.0138 -29.0138 -28.9943 -28.9195 -28.9195
    -1.4433   0.8045   3.5088   3.5088   4.1787   4.3552   4.4842   4.4842
     6.4387   6.7913   8.5970   9.1153   9.1153   9.6168   9.9945  11.2041
    12.0196  12.3004

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0342   0.7962   0.7962   0.2169  -0.0138  -0.0005
    -0.0000  -0.0000

          k = 0.0000 0.0000 0.4991 ( 19066 PWs)   bands (ev):

   -67.3211 -67.3190 -55.1046 -55.0895 -34.0860 -34.0860 -34.0688 -34.0688
   -34.0451 -34.0408 -29.0193 -29.0138 -29.0138 -28.9948 -28.9195 -28.9195
    -0.5307  -0.4025   3.6413   3.6413   4.2667   4.3056   4.3056   4.5863
     6.8711   6.9110   8.3462   9.0198   9.1075   9.1075   9.9124  11.1294
    11.7609  12.0724

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0273   0.8802   0.8037   0.8037   0.0117  -0.0008
    -0.0000  -0.0000

          k = 0.0000 0.0000 0.6655 ( 19085 PWs)   bands (ev):

   -67.3211 -67.3190 -55.1046 -55.0895 -34.0860 -34.0860 -34.0688 -34.0688
   -34.0451 -34.0407 -29.0185 -29.0138 -29.0138 -28.9943 -28.9195 -28.9195
    -1.4433   0.8045   3.5088   3.5088   4.1787   4.3552   4.4842   4.4842
     6.4387   6.7913   8.5970   9.1153   9.1153   9.6168   9.9945  11.2041
    12.0196  12.3004

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0342   0.7962   0.7962   0.2169  -0.0138  -0.0005
    -0.0000  -0.0000

          k = 0.0000 0.0000 0.8319 ( 19117 PWs)   bands (ev):

   -67.3211 -67.3190 -55.1046 -55.0895 -34.0861 -34.0861 -34.0688 -34.0688
   -34.0451 -34.0407 -29.0168 -29.0138 -29.0138 -28.9934 -28.9195 -28.9195
    -2.0531   2.2373   3.3356   3.3356   3.9794   4.0214   4.7515   4.7515
     5.4405   6.5836   9.0991   9.1385   9.1385  10.1042  10.7884  11.4820
    12.1854  12.6498

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.8117   0.7731   0.7731  -0.0313  -0.0061  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.1667 0.0000 ( 19125 PWs)   bands (ev):

   -67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
   -34.0448 -34.0409 -29.0175 -29.0075 -29.0048 -28.9949 -28.9258 -28.9258
    -2.0602   2.1283   3.3120   3.3837   3.8818   4.5039   4.6100   4.7253
     5.0536   6.9684   8.1900   9.2684  10.0167  10.1712  11.4961  11.7387
    11.7460  12.3610

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0169   0.6280  -0.0187  -0.0350  -0.0000  -0.0000
    -0.0000  -0.0000

          k = 0.0000 0.1667 0.1664 ( 19113 PWs)   bands (ev):

   -67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
   -34.0448 -34.0409 -29.0181 -29.0075 -29.0050 -28.9954 -28.9258 -28.9258
    -1.8548   2.2083   2.4372   3.3867   3.9576   4.4695   4.6605   4.9177
     5.4594   7.0455   8.0081   9.2492   9.9988  10.1025  10.7395  11.4164
    12.0031  12.5665

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0078   0.6508  -0.0148  -0.0311  -0.0078  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.1667 0.3328 ( 19081 PWs)   bands (ev):

   -67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
   -34.0448 -34.0410 -29.0194 -29.0075 -29.0052 -28.9963 -28.9258 -28.9258
    -1.2523   0.9641   2.6367   3.5856   4.0340   4.1325   4.5958   4.8954
     6.3738   7.2165   7.6235   9.2075   9.6611   9.9422   9.9646  11.2706
    11.8053  12.3383

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0008   0.6989   0.1744   0.0010  -0.0059  -0.0003
    -0.0000  -0.0000

          k = 0.0000 0.1667 0.4991 ( 19048 PWs)   bands (ev):

   -67.3210 -67.3191 -55.1035 -55.0905 -34.0849 -34.0848 -34.0700 -34.0699
   -34.0448 -34.0411 -29.0201 -29.0075 -29.0053 -28.9968 -28.9258 -28.9257
    -0.3697  -0.2035   2.9408   3.6801   3.7453   4.2783   4.3302   5.0526
     6.7585   7.3201   7.4199   9.1065   9.2186   9.8990   9.9017  11.2960
    11.6290  12.0645

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0001   1.0002   0.8047   0.6863   0.0170   0.0159  -0.0002
    -0.0000  -0.0000

          k = 0.0000 0.1667 0.6655 ( 19081 PWs)   bands (ev):

   -67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
   -34.0448 -34.0410 -29.0194 -29.0075 -29.0052 -28.9963 -28.9258 -28.9258
    -1.2523   0.9641   2.6367   3.5856   4.0340   4.1325   4.5958   4.8954
     6.3738   7.2165   7.6235   9.2075   9.6611   9.9422   9.9646  11.2706
    11.8053  12.3383

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0008   0.6989   0.1744   0.0010  -0.0059  -0.0003
    -0.0000  -0.0000

          k = 0.0000 0.1667 0.8319 ( 19113 PWs)   bands (ev):

   -67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
   -34.0448 -34.0409 -29.0181 -29.0075 -29.0050 -28.9954 -28.9258 -28.9258
    -1.8548   2.2083   2.4372   3.3867   3.9576   4.4695   4.6605   4.9177
     5.4594   7.0455   8.0081   9.2492   9.9988  10.1025  10.7395  11.4164
    12.0031  12.5665

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0078   0.6508  -0.0148  -0.0311  -0.0078  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.3333 0.0000 ( 19095 PWs)   bands (ev):

   -67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0818 -34.0733 -34.0731
   -34.0440 -34.0417 -29.0141 -29.0002 -28.9902 -28.9876 -28.9431 -28.9428
    -1.4694   0.7177   3.4263   3.6166   3.7402   4.3778   4.8203   4.8970
     5.5456   7.1699   7.9323   9.5685   9.6233  10.5914  10.9441  11.3863
    11.7881  12.0932

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0054   0.2672   0.2104  -0.0148  -0.0026  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.3333 0.1664 ( 19077 PWs)   bands (ev):

   -67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0733 -34.0731
   -34.0440 -34.0418 -29.0147 -29.0007 -28.9902 -28.9876 -28.9431 -28.9428
    -1.2711   0.8816   2.7548   3.5165   3.8273   3.9439   5.1083   5.3611
     5.4655   6.9471   7.9703   9.5587   9.6031  10.4907  10.6612  11.3874
    11.7834  12.2652

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0065   0.2779   0.2308  -0.0211  -0.0111  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.3333 0.3328 ( 19067 PWs)   bands (ev):

   -67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0734 -34.0731
   -34.0441 -34.0419 -29.0160 -29.0018 -28.9902 -28.9876 -28.9431 -28.9426
    -0.6920   1.2605   1.5508   3.1305   3.7588   4.0409   4.9355   5.4319
     6.1640   6.4975   8.0462   9.4405   9.5955   9.7172  10.7634  11.4684
    11.7787  12.3481

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0094   0.4161   0.2386   0.1264  -0.0069  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.3333 0.4991 ( 19068 PWs)   bands (ev):

   -67.3206 -67.3195 -55.1008 -55.0932 -34.0820 -34.0817 -34.0734 -34.0731
   -34.0441 -34.0419 -29.0166 -29.0023 -28.9902 -28.9876 -28.9431 -28.9426
     0.1029   0.3747   1.8758   2.4923   3.9539   4.2058   4.6206   5.5973
     6.2595   6.4556   8.0829   9.2838   9.4069   9.6065  10.7820  11.6787
    11.7581  11.9942

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0110   0.6095   0.4574   0.2273  -0.0063  -0.0000
    -0.0000  -0.0000

          k = 0.0000 0.3333 0.6655 ( 19067 PWs)   bands (ev):

   -67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0734 -34.0731
   -34.0441 -34.0419 -29.0160 -29.0018 -28.9902 -28.9876 -28.9431 -28.9426
    -0.6920   1.2605   1.5508   3.1305   3.7588   4.0409   4.9355   5.4319
     6.1640   6.4975   8.0462   9.4405   9.5955   9.7172  10.7634  11.4684
    11.7787  12.3481

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0094   0.4161   0.2386   0.1264  -0.0069  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.3333 0.8319 ( 19077 PWs)   bands (ev):

   -67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0733 -34.0731
   -34.0440 -34.0418 -29.0147 -29.0007 -28.9902 -28.9876 -28.9431 -28.9428
    -1.2711   0.8816   2.7548   3.5165   3.8273   3.9439   5.1083   5.3611
     5.4655   6.9471   7.9703   9.5587   9.6031  10.4907  10.6612  11.3874
    11.7834  12.2652

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0065   0.2779   0.2308  -0.0211  -0.0111  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.5000 0.0000 ( 19066 PWs)   bands (ev):

   -67.3201 -67.3201 -55.0970 -55.0970 -34.0777 -34.0777 -34.0774 -34.0774
   -34.0428 -34.0428 -29.0074 -29.0074 -28.9667 -28.9667 -28.9654 -28.9654
    -0.5223  -0.5223   3.5800   3.5800   3.9698   3.9698   4.9775   4.9775
     6.2674   6.2674   8.8292   8.8292  10.2196  10.2196  10.8261  10.8261
    11.9238  11.9238

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.9898   0.9898  -0.0354  -0.0354  -0.0050  -0.0050
    -0.0000  -0.0000

          k = 0.0000 0.5000 0.1664 ( 19058 PWs)   bands (ev):

   -67.3201 -67.3201 -55.0970 -55.0970 -34.0777 -34.0777 -34.0774 -34.0774
   -34.0429 -34.0429 -29.0080 -29.0080 -28.9667 -28.9667 -28.9653 -28.9653
    -0.3368  -0.3368   3.3084   3.3084   3.6753   3.6753   5.3709   5.3709
     6.0446   6.0446   8.8574   8.8574  10.0498  10.0498  10.9971  10.9971
    11.9508  11.9508

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.9784   0.9784  -0.0246  -0.0246  -0.0019  -0.0019
    -0.0000  -0.0000

          k = 0.0000 0.5000 0.3328 ( 19062 PWs)   bands (ev):

   -67.3200 -67.3200 -55.0970 -55.0970 -34.0778 -34.0778 -34.0774 -34.0774
   -34.0430 -34.0430 -29.0091 -29.0091 -28.9667 -28.9667 -28.9652 -28.9652
     0.1971   0.1971   2.2102   2.2102   3.9213   3.9213   5.5700   5.5700
     5.8443   5.8443   8.8975   8.8975   9.6544   9.6544  11.3549  11.3549
    12.0781  12.0781

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.9593   0.9593   0.1807   0.1807  -0.0001  -0.0001
    -0.0000  -0.0000

          k = 0.0000 0.5000 0.4991 ( 19020 PWs)   bands (ev):

   -67.3200 -67.3200 -55.0970 -55.0970 -34.0778 -34.0778 -34.0774 -34.0774
   -34.0430 -34.0430 -29.0097 -29.0097 -28.9667 -28.9667 -28.9651 -28.9651
     0.8266   0.8266   1.3643   1.3643   4.1025   4.1025   5.2850   5.2850
     6.0549   6.0549   8.9007   8.9007   9.4469   9.4469  11.5915  11.5915
    12.0874  12.1291

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.9577   0.9577   0.4082   0.4082  -0.0000  -0.0000
    -0.0000  -0.0000

          k = 0.0000 0.5000 0.6655 ( 19062 PWs)   bands (ev):

   -67.3200 -67.3200 -55.0970 -55.0970 -34.0778 -34.0778 -34.0774 -34.0774
   -34.0430 -34.0430 -29.0091 -29.0091 -28.9667 -28.9667 -28.9652 -28.9652
     0.1971   0.1971   2.2102   2.2102   3.9213   3.9213   5.5700   5.5700
     5.8443   5.8443   8.8975   8.8975   9.6544   9.6544  11.3549  11.3549
    12.0781  12.0781

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.9593   0.9593   0.1807   0.1807  -0.0001  -0.0001
    -0.0000  -0.0000
.......................
     the Fermi energy is     9.3727 ev
     (compare with:     9.3727 eV, computed in scf)

     Writing all to output data dir ./sh3.save/
 
     init_run     :      2.74s CPU      3.44s WALL (       1 calls)
     electrons    :    741.70s CPU    751.18s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     wfcinit:atom :      0.16s CPU      0.17s WALL (      11 calls)
     wfcinit:wfcr :      9.14s CPU      9.29s WALL (      11 calls)
     potinit      :      0.83s CPU      1.11s WALL (       1 calls)
     hinit0       :      1.41s CPU      1.69s WALL (       1 calls)

     Called by electrons:
     c_bands      :    741.48s CPU    750.89s WALL (       1 calls)
     v_of_rho     :      0.64s CPU      0.73s WALL (       1 calls)
     v_h          :      0.04s CPU      0.05s WALL (       1 calls)
     v_xc         :      0.59s CPU      0.67s WALL (       1 calls)
     newd         :      0.18s CPU      0.22s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.11s CPU      0.12s WALL (      11 calls)
     init_us_2:cp :      0.11s CPU      0.12s WALL (      11 calls)
     cegterg      :    707.01s CPU    714.10s WALL (      66 calls)

     Called by sum_band:

     Called by *egterg:
     cdiaghg      :      2.33s CPU      2.35s WALL (    1325 calls)
     cegterg:over :     25.30s CPU     25.56s WALL (    1314 calls)
     cegterg:upda :     28.70s CPU     29.12s WALL (    1314 calls)
     cegterg:last :     55.47s CPU     55.98s WALL (    1062 calls)
     h_psi        :    570.77s CPU    575.91s WALL (    1391 calls)
     s_psi        :     21.27s CPU     21.39s WALL (    1391 calls)
     g_psi        :      3.09s CPU      3.13s WALL (    1314 calls)

     Called by h_psi:
     h_psi:calbec :     12.58s CPU     12.71s WALL (    1391 calls)
     vloc_psi     :    532.82s CPU    537.21s WALL (    1391 calls)
     add_vuspsi   :     21.32s CPU     21.50s WALL (    1391 calls)

     General routines
     calbec       :     12.57s CPU     12.70s WALL (    1391 calls)
     fft          :      0.22s CPU      0.33s WALL (      13 calls)
     ffts         :      0.00s CPU      0.00s WALL (       1 calls)
     fftw         :    395.40s CPU    398.48s WALL (   73194 calls)
     interpolate  :      0.04s CPU      0.04s WALL (       1 calls)
     davcio       :      0.01s CPU      3.06s WALL (      22 calls)
 
     Parallel routines
 
     PWSCF        :  12m25.18s CPU  12m39.71s WALL

 
   This run was terminated on:  15:57: 0  11May2022            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Sincerely,

Ray

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine read_frequencies

Post by hlee »

Dear Ray:

First, you need to remove the following two lines in your epw.in
dis_win_min = -20d0
dis_win_max = 15d0
, and instead add the following line to your epw.in.
bands_skipped = 'exclude_bands = 1-16'
Then, you need to change (1) the number of Wannier functions and (2) the projections accordingly.
nbndsub = 28
...
proj(1) = 'Mg:s;p'
proj(2) = 'V:d'
proj(3) = 'H:s'
Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Re: Error in routine read_frequencies

Post by ray »

Dear Dr. H. Lee

Thank you very much for your help! It works. But another error was reported, It seems to be a lack of memory. Is there anything I can do to keep it going because I've already spent two days? do I have to recalculate?

Code: Select all

     Finish reading ikmap files


     Size of required memory per pool: ~=   15.5005 Gb
     Finish reading freq file

                  Fermi level (eV) =     9.3685137418E+00
     DOS(states/spin/eV/Unit Cell) =     5.0197951370E+00
            Electron smearing (eV) =     5.0000000000E-02
                 Fermi window (eV) =     1.0000000000E+00
     Nr irreducible k-points within the Fermi shell =      4851 out of      4851

           5 bands within the Fermi window


     Finish reading egnv file


     Max nr of q-points =      8000


     Finish reading ikmap files


     Size of required memory per pool: ~=   15.5005 Gb

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine mem_size_eliashberg (1):
     Size of required memory exceeds max_memlt
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Sincerely,
Ray

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine read_frequencies

Post by hlee »

Dear Ray:

With the current version of the code, there are not many options.

Basically, you need to change the value of input keyword max_memlt (https://docs.epw-code.org/doc/Inputs.html#max-memlt) so that this value is larger than your memory footprint.

PS) Usually you need to reserve more memory per node (for instance, by using the smaller # of MPI tasks per node) along with the above prescription.

Sincerely,

H. Lee

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