Wrong phnon linewidth

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ilias-serifi
Posts: 61
Joined: Mon Dec 17, 2018 12:43 pm
Affiliation:

Wrong phnon linewidth

Post by ilias-serifi »

Hello dear experts and users
After getting the phonon stable and a good spread not exceeds 23 for 12 bands and all the physical values are normal i decide to plot the phonon linewidth
but i got a discontinued lines and a wrong phonon dispersion not the same as the phonon in the save file.
can someone give me a solution for this
here attached the plot of the phonon and phonon linewidth
best regard
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hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Wrong phnon linewidth

Post by hlee »

Dear ilias-serifi:

Could you provide all inputs and outputs so that we can look into your issue?

Sincerely,

H. Lee
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ilias-serifi
Posts: 61
Joined: Mon Dec 17, 2018 12:43 pm
Affiliation:

Re: Wrong phnon linewidth

Post by ilias-serifi »

Dear H.Lee
Thanks you for your quick reply
here attached the inputs
--
&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 = 12

wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max = 1000
dis_win_min = -10
dis_froz_max= -3.5
dis_froz_min= -5

proj(1) = 'B :pz'
proj(2) = 'S: px,py,pz'





efermi_read = .true.
fermi_energy = -3.5501

! bands_skipped = 'exclude_bands = 1-2'

elecselfen = .true.
phonselfen = .true.
a2f = .true.

! wannier_plot_list = '2-3, 5-6, 9-16, 18'
wdata(1) = 'dis_num_iter = 5000'
wdata(2) = 'dis_mix_ratio = 0.9'
wdata(3) = 'guiding_centres = .true.'
wdata(4) = 'bands_plot = true'
wdata(5) = 'bands_num_points = 40'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
wdata(8) = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
wdata(9) = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
wdata(10) = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(11) = 'end kpoint_path'
wdata(12) = 'num_print_cycles = 50'
fermi_plot = .true.
iverbosity = 0
! system_2d = .true.

! fsthick = 10 ! eV
temps = 1 ! K (same as PRB 76, 165108)
degaussw = 0.5 ! eV

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

nkf1 = 140
nkf2 = 140
nkf3 = 1

nqf1 = 70
nqf2 = 70
nqf3 = 1

nk1 = 10
nk2 = 10
nk3 = 1

nq1 = 5
nq2 = 5
nq3 = 1
/
13 cartesian

0.000000000 0.000000000 0.000000000
0.001118755 0.232323006 0.000000000
0.002237510 0.464646013 0.000000000
0.199995077 -0.001503953 0.000000000
0.201113832 0.230819053 0.000000000
0.202232587 0.463142060 0.000000000
0.197757567 -0.466149966 0.000000000
0.198876322 -0.233826960 0.000000000
0.399990153 -0.003007906 0.000000000
0.401108908 0.229315100 0.000000000
0.402227663 0.461638107 0.000000000
0.397752643 -0.467653919 0.000000000
0.398871398 -0.235330913 0.000000000

The spread in epw.in

Code: Select all

     MMN calculated

     Running Wannier90

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

     (   0.86462   0.18211   1.61545) :   3.09729
     (   0.16614   0.62959   1.61331) :   3.03466
     (   0.51151   0.83951   1.62165) :   2.95468
     (   0.65693   0.19510   1.60977) :   2.79586
     (   1.00316  -0.02900   1.61875) :   3.09062
     (   0.36221   0.63935   1.61981) :   3.18503
     (   0.14891   0.20643   1.60752) :   1.25662
     (   0.37133   0.20131   1.61004) :   1.39032
     (   0.25771   0.38941   1.61420) :   1.08566
     (   0.75885   0.54913   1.62856) :   1.66114
     (   0.87158   0.60748   1.63278) :   1.05209
     (   0.75935   0.42076   1.62811) :   1.04194

     -------------------------------------------------------------------
     WANNIER      :   1132.95s CPU   1133.73s WALL (       1 calls)
     -------------------------------------------------------------------

Code: Select all

     Fermi surface calculation on fine mesh
                  Fermi level (eV) =  -3.550100
          12   bands within the Fermi window


     ===================================================================
     Eliashberg Spectral Function in the Migdal Approximation
     ===================================================================

     lambda :    1.2088392
     lambda_tr :   13.6329806
 
     Estimated Allen-Dynes Tc
 
     logavg =    0.0006587 l_a2f =    1.2684495
     mu =   0.10 Tc =         9.947020522315 K
     mu =   0.12 Tc =         9.243274263592 K
     mu =   0.14 Tc =         8.545206130455 K
     mu =   0.16 Tc =         7.854873667138 K
     mu =   0.18 Tc =         7.174556936089 K
     mu =   0.20 Tc =         6.506769456852 K
     a2F          :      9.70s CPU      9.70s WALL (       1 calls)

     Unfolding on the coarse grid
     dvanqq2      :    127.31s CPU    127.67s WALL (      25 calls)
     elphon_wrap  :  43868.45s CPU  43993.28s WALL (       1 calls)

     INITIALIZATION: 

     set_drhoc    :    250.53s CPU    250.54s WALL (      26 calls)
     init_vloc    :      1.33s CPU      1.33s WALL (       1 calls)
     init_us_1    :      0.83s CPU      0.83s WALL (       2 calls)
     newdq2       :    224.67s CPU    224.79s WALL (     600 calls)
     dvanqq2      :    127.31s CPU    127.67s WALL (      25 calls)



     Electron-Phonon interpolation
     ephwann      :  34681.99s CPU  35073.92s WALL (       1 calls)
     ep-interp    :  34667.35s CPU  35058.88s WALL (    4900 calls)
     PH SELF-ENER :   2194.28s CPU   2194.56s WALL (    4900 calls)

     Ham: step 1  :      0.00s CPU      0.00s WALL (       1 calls)
     Ham: step 2  :      0.03s CPU      0.03s WALL (       1 calls)
     ep: step 1   :      0.18s CPU      0.18s WALL (     600 calls)
     ep: step 2   :  34680.91s CPU  35072.84s WALL (       1 calls)
     DynW2B       :      1.40s CPU      1.40s WALL (    4900 calls)
     HamW2B       :   1813.66s CPU   1823.14s WALL (24017350 calls)
     ephW2Bp      :   1451.13s CPU   1513.29s WALL (    4900 calls)
     ephW2B       :  14081.91s CPU  14139.31s WALL (12005000 calls)
     vmewan2bloch :   5700.15s CPU   5725.04s WALL (24010000 calls)
     vmewan2bloch :   5700.15s CPU   5725.04s WALL (24010000 calls)


     Total program execution
     EPW          :     22h 8m CPU     22h17m WALL

     ===============================================================================
     The functionality-dependent EPW.bib file was created with suggested citations. 
     Please consider citing the papers listed in EPW.bib.                           
     ===============================================================================
best regard sir
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hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Wrong phnon linewidth

Post by hlee »

Dear ilias-serifi:

The epw.in you attached doesn't correspond to the input which calculates the phonon linewidth along the selected q path, but on the regular q points.

You mentioned that you obtained the wrong phonon dispersions and linewidth along the selected q path. So I would like to look at the inputs with which you obtained wrong phonon dispersions and linewidth.

Sincerely,

H. Lee
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ilias-serifi
Posts: 61
Joined: Mon Dec 17, 2018 12:43 pm
Affiliation:

Re: Wrong phnon linewidth

Post by ilias-serifi »

Dear H.Lee
yes you have reason i just figure out that i use a wrong process to get the phonon linewidth
what i want is to plot the phonon self energy on the phonon dispersion of the system i use two inputs
the first is for giving me the out put band.kpt and it's turn well
epw.in

Code: Select all

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

!  iverbosity  = 2

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

  epwwrite    = .true.
  epwread     = .false.
 ! ephwrite    = .true.
  nbndsub     =  12
  nsiter = 500
  max_memlt = 4d0
  wannierize  = .true.
  num_iter    = 1000
  iprint      = 2
  dis_win_max =  1000
  dis_win_min =  -10
  dis_froz_max= -3.5
  dis_froz_min= -5
 ! eliashberg   = .true.
 ! wscut = 0.3
  proj(1) = 'B :pz'
  proj(2) = 'S: px,py,pz' 
  
 

    

  efermi_read  = .true.
  fermi_energy = -3.5501
  
! bands_skipped = 'exclude_bands = 1-2' 

 ! elecselfen  = .true.
  phonselfen  = .false.
  a2f         = .false.
  
!  wannier_plot_list = '2-3, 5-6, 9-16, 18'
  wdata(1)    = 'dis_num_iter = 5000'
  wdata(2)    = 'dis_mix_ratio = 0.9'
  wdata(3)    = 'guiding_centres = .true.'
  wdata(4)    = 'bands_plot = true'
  wdata(5)    = 'bands_num_points = 40'
  wdata(6)    = 'begin kpoint_path'
  wdata(7)    = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
  wdata(8)    = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
  wdata(9)    = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
  wdata(10)   = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
  wdata(11)   = 'end kpoint_path'
  wdata(12)   = 'num_print_cycles = 50'
  fermi_plot = .true.
 ! iverbosity  = 0
!  system_2d   = .true.

  fsthick     = 15 ! eV 
  temps      =  1 
  degaussw    = 0.5 ! eV

  dvscf_dir   = '../phonon/save/'
  filukk      = './B3S.ukk'
 ! filqf       = './'
! 'Al_band.kpt'
! band_plot = .true.
  nkf1        = 50
  nkf2        = 50
  nkf3        = 1

  nqf1        = 25
  nqf2        = 25
  nqf3        = 1
  
  nk1         = 10
  nk2         = 10
  nk3         = 1

  nq1         = 5
  nq2         = 5
  nq3         = 1
 /
     13 cartesian

          0.000000000   0.000000000   0.000000000
          0.001118755   0.232323006   0.000000000
          0.002237510   0.464646013   0.000000000
          0.199995077  -0.001503953   0.000000000
          0.201113832   0.230819053   0.000000000
          0.202232587   0.463142060   0.000000000
          0.197757567  -0.466149966   0.000000000
          0.198876322  -0.233826960   0.000000000
          0.399990153  -0.003007906   0.000000000
          0.401108908   0.229315100   0.000000000
          0.402227663   0.461638107   0.000000000
          0.397752643  -0.467653919   0.000000000
          0.398871398  -0.235330913   0.000000000
but in the second input i find a problem in the filqf and filkf files
epw1.in

Code: Select all

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

 ! iverbosity  = 2

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

  epwwrite    = .true.
  epwread     = .false.
 ! ephwrite    = .true.
  nbndsub     =  12
  nsiter = 500
  max_memlt = 4d0
  wannierize  = .false.
  num_iter    = 1000
  iprint      = 2
  dis_win_max =  1000
  dis_win_min =  -10
  dis_froz_max= -3.5
  dis_froz_min= -5
 ! eliashberg   = .true.
 ! wscut = 0.3
  proj(1) = 'B :pz'
  proj(2) = 'S: px,py,pz' 
  
 

    

  efermi_read  = .true.
  fermi_energy = -3.5501
  
! bands_skipped = 'exclude_bands = 1-2' 

 ! elecselfen  = .true.
  phonselfen  = .false.
  a2f         = .false.
  
!  wannier_plot_list = '2-3, 5-6, 9-16, 18'
  wdata(1)    = 'dis_num_iter = 5000'
  wdata(2)    = 'dis_mix_ratio = 0.9'
  wdata(3)    = 'guiding_centres = .true.'
  wdata(4)    = 'bands_plot = true'
  wdata(5)    = 'bands_num_points = 40'
  wdata(6)    = 'begin kpoint_path'
  wdata(7)    = 'G 0.00 0.00 0.00 Y 0.00 0.50 0.00'
  wdata(8)    = 'Y 0.00 0.50 0.00 T 0.50 0.50 0.00'
  wdata(9)    = 'T 0.50 0.50 0.00 Z 0.50 0.00 0.00'
  wdata(10)   = 'Z 0.50 0.00 0.00 G 0.00 0.00 0.00'
  wdata(11)   = 'end kpoint_path'
  wdata(12)   = 'num_print_cycles = 50'
  fermi_plot = .true.
 ! iverbosity  = 0
!  system_2d   = .true.

  fsthick     = 15 ! eV 
  temps      =  1 
  degaussw    = 0.5 ! eV

  dvscf_dir   = '../phonon/save/'
  filukk      = './B3S.ukk'
  filqf       = 'B3S_band.kpt'
  filkf       = 'B3S_band.kpt'
! 'Al_band.kpt'
 band_plot = .true.
!  nkf1        = 50
!  nkf2        = 50
!  nkf3        = 1

!  nqf1        = 25
!  nqf2        = 25
!  nqf3        = 1
  
  nk1         = 10
  nk2         = 10
  nk3         = 1

  nq1         = 5
  nq2         = 5
  nq3         = 1
 /
     13 cartesian

          0.000000000   0.000000000   0.000000000
          0.001118755   0.232323006   0.000000000
          0.002237510   0.464646013   0.000000000
          0.199995077  -0.001503953   0.000000000
          0.201113832   0.230819053   0.000000000
          0.202232587   0.463142060   0.000000000
          0.197757567  -0.466149966   0.000000000
          0.198876322  -0.233826960   0.000000000
          0.399990153  -0.003007906   0.000000000
          0.401108908   0.229315100   0.000000000
          0.402227663   0.461638107   0.000000000
          0.397752643  -0.467653919   0.000000000
          0.398871398  -0.235330913   0.000000000
this is the error message

Code: Select all

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

     ===================================================================
     Memory usage:  VmHWM =       445Mb
                   VmPeak =       608Mb
     ===================================================================
     
     Using q-mesh file: B3S_band.kpt

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine loadqmesh_serial (1):
     ERROR: Specify either crystal or cartesian coordinates in the filqf file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Best regard sir
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hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Wrong phnon linewidth

Post by hlee »

Dear ilias-serifi:
Using q-mesh file: B3S_band.kpt

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine loadqmesh_serial (1):
ERROR: Specify either crystal or cartesian coordinates in the filqf file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
Could you show me the B3S_band.kpt file?
In addition, could you let me know the exact version of EPW you are using?

Sincerely,

H. Lee
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