phDOS and a2F not matching

Post here questions linked with issue while running the EPW code

Moderator: stiwari

hpaudya1
Posts: 191
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: phDOS and a2F not matching

Post by hpaudya1 »

Yes, I think. You need to make sure that the format of you file should be same as the one shown in the post.

Happy EPWing,
Hari

simba2828
Posts: 45
Joined: Tue Mar 07, 2023 4:19 pm
Affiliation: IIT Kharagpur

Re: phDOS and a2F not matching

Post by simba2828 »

I am having some divided by zero issue while following this process in the EPW calculations, could you please tell me why this is happening?

One more thing, why don't I have sharp peaks in DOS and a2F like in most of the papers? Could you please throw some light on that?

Thank you

simba2828
Posts: 45
Joined: Tue Mar 07, 2023 4:19 pm
Affiliation: IIT Kharagpur

Re: phDOS and a2F not matching

Post by simba2828 »

Dear Hari Sir,

The error is following if I use the kpath I created using the way you explained but I am getting a 'divided by zero' error:

Code: Select all


The following have been reloaded with a version change:
  1) compiler/intel-mpi/mpi-2019-v5 => compiler/intel-mpi/mpi-2020-v4

[cn138:247733:0:247733] Caught signal 8 (Floating point exception: integer divide by zero)
==== backtrace (tid: 247733) ====
 0 0x0000000000480c21 epw_readin_()  /home/19ph90j04/q-e-push/EPW/src/epw_readin.f90:818
 1 0x000000000040bd4e MAIN__()  /home/19ph90j04/q-e-push/EPW/src/epw.f90:90
 2 0x000000000040b512 main()  ???:0
 3 0x0000000000022555 __libc_start_main()  ???:0
 4 0x000000000040b429 _start()  ???:0
=================================
forrtl: severe (71): integer divide by zero
Image              PC                Routine            Line        Source
epw.x              0000000001128844  Unknown               Unknown  Unknown
libpthread-2.17.s  00002B99479C9630  Unknown               Unknown  Unknown
epw.x              0000000000480C21  epw_readin_               818  epw_readin.f90
epw.x              000000000040BD4E  MAIN__                     90  epw.f90
epw.x              000000000040B512  Unknown               Unknown  Unknown
libc-2.17.so       00002B9947EFA555  __libc_start_main     Unknown  Unknown
epw.x              000000000040B429  Unknown               Unknown  Unknown

The kpath file I created is:

Code: Select all

           151            crystal
0.5000000   0.0000000   0.0000000  0.0132450
0.4966660   0.0066660   0.0000000  0.0132450
0.4933320   0.0133320   0.0000000  0.0132450
0.4899980   0.0199980   0.0000000  0.0132450
0.4866640   0.0266640   0.0000000  0.0132450
0.4833300   0.0333300   0.0000000  0.0132450
0.4799960   0.0399960   0.0000000  0.0132450
0.4766620   0.0466620   0.0000000  0.0132450
0.4733280   0.0533280   0.0000000  0.0132450
0.4699940   0.0599940   0.0000000  0.0132450
0.4666600   0.0666600   0.0000000  0.0132450
0.4633260   0.0733260   0.0000000  0.0132450
0.4599920   0.0799920   0.0000000  0.0132450
0.4566580   0.0866580   0.0000000  0.0132450
0.4533240   0.0933240   0.0000000  0.0132450
0.4499900   0.0999900   0.0000000  0.0132450
0.4466560   0.1066560   0.0000000  0.0132450
0.4433220   0.1133220   0.0000000  0.0132450
0.4399880   0.1199880   0.0000000  0.0132450
0.4366540   0.1266540   0.0000000  0.0132450
0.4333200   0.1333200   0.0000000  0.0132450
0.4299860   0.1399860   0.0000000  0.0132450
0.4266520   0.1466520   0.0000000  0.0132450
0.4233180   0.1533180   0.0000000  0.0132450
0.4199840   0.1599840   0.0000000  0.0132450
0.4166500   0.1666500   0.0000000  0.0132450
0.4133160   0.1733160   0.0000000  0.0132450
0.4099820   0.1799820   0.0000000  0.0132450
0.4066480   0.1866480   0.0000000  0.0132450
0.4033140   0.1933140   0.0000000  0.0132450
0.3999800   0.1999800   0.0000000  0.0132450
0.3966460   0.2066460   0.0000000  0.0132450
0.3933120   0.2133120   0.0000000  0.0132450
0.3899780   0.2199780   0.0000000  0.0132450
0.3866440   0.2266440   0.0000000  0.0132450
0.3833100   0.2333100   0.0000000  0.0132450
0.3799760   0.2399760   0.0000000  0.0132450
0.3766420   0.2466420   0.0000000  0.0132450
0.3733080   0.2533080   0.0000000  0.0132450
0.3699740   0.2599740   0.0000000  0.0132450
0.3666400   0.2666400   0.0000000  0.0132450
0.3633060   0.2733060   0.0000000  0.0132450
0.3599720   0.2799720   0.0000000  0.0132450
0.3566380   0.2866380   0.0000000  0.0132450
0.3533040   0.2933040   0.0000000  0.0132450
0.3499700   0.2999700   0.0000000  0.0132450
0.3466360   0.3066360   0.0000000  0.0132450
0.3433020   0.3133020   0.0000000  0.0132450
0.3399680   0.3199680   0.0000000  0.0132450
0.3366340   0.3266340   0.0000000  0.0132450
0.3333000   0.3333000   0.0000000  0.0132450
0.3266340   0.3266340   0.0000000  0.0132450
0.3199680   0.3199680   0.0000000  0.0132450
0.3133020   0.3133020   0.0000000  0.0132450
0.3066360   0.3066360   0.0000000  0.0132450
0.2999700   0.2999700   0.0000000  0.0132450
0.2933040   0.2933040   0.0000000  0.0132450
0.2866380   0.2866380   0.0000000  0.0132450
0.2799720   0.2799720   0.0000000  0.0132450
0.2733060   0.2733060   0.0000000  0.0132450
0.2666400   0.2666400   0.0000000  0.0132450
0.2599740   0.2599740   0.0000000  0.0132450
0.2533080   0.2533080   0.0000000  0.0132450
0.2466420   0.2466420   0.0000000  0.0132450
0.2399760   0.2399760   0.0000000  0.0132450
0.2333100   0.2333100   0.0000000  0.0132450
0.2266440   0.2266440   0.0000000  0.0132450
0.2199780   0.2199780   0.0000000  0.0132450
0.2133120   0.2133120   0.0000000  0.0132450
0.2066460   0.2066460   0.0000000  0.0132450
0.1999800   0.1999800   0.0000000  0.0132450
0.1933140   0.1933140   0.0000000  0.0132450
0.1866480   0.1866480   0.0000000  0.0132450
0.1799820   0.1799820   0.0000000  0.0132450
0.1733160   0.1733160   0.0000000  0.0132450
0.1666500   0.1666500   0.0000000  0.0132450
0.1599840   0.1599840   0.0000000  0.0132450
0.1533180   0.1533180   0.0000000  0.0132450
0.1466520   0.1466520   0.0000000  0.0132450
0.1399860   0.1399860   0.0000000  0.0132450
0.1333200   0.1333200   0.0000000  0.0132450
0.1266540   0.1266540   0.0000000  0.0132450
0.1199880   0.1199880   0.0000000  0.0132450
0.1133220   0.1133220   0.0000000  0.0132450
0.1066560   0.1066560   0.0000000  0.0132450
0.0999900   0.0999900   0.0000000  0.0132450
0.0933240   0.0933240   0.0000000  0.0132450
0.0866580   0.0866580   0.0000000  0.0132450
0.0799920   0.0799920   0.0000000  0.0132450
0.0733260   0.0733260   0.0000000  0.0132450
0.0666600   0.0666600   0.0000000  0.0132450
0.0599940   0.0599940   0.0000000  0.0132450
0.0533280   0.0533280   0.0000000  0.0132450
0.0466620   0.0466620   0.0000000  0.0132450
0.0399960   0.0399960   0.0000000  0.0132450
0.0333300   0.0333300   0.0000000  0.0132450
0.0266640   0.0266640   0.0000000  0.0132450
0.0199980   0.0199980   0.0000000  0.0132450
0.0133320   0.0133320   0.0000000  0.0132450
0.0066660   0.0066660   0.0000000  0.0132450
0.0000000   0.0000000   0.0000000  0.0132450
0.0100000   0.0000000   0.0000000  0.0132450
0.0200000   0.0000000   0.0000000  0.0132450
0.0300000   0.0000000   0.0000000  0.0132450
0.0400000   0.0000000   0.0000000  0.0132450
0.0500000   0.0000000   0.0000000  0.0132450
0.0600000   0.0000000   0.0000000  0.0132450
0.0700000   0.0000000   0.0000000  0.0132450
0.0800000   0.0000000   0.0000000  0.0132450
0.0900000   0.0000000   0.0000000  0.0132450
0.1000000   0.0000000   0.0000000  0.0132450
0.1100000   0.0000000   0.0000000  0.0132450
0.1200000   0.0000000   0.0000000  0.0132450
0.1300000   0.0000000   0.0000000  0.0132450
0.1400000   0.0000000   0.0000000  0.0132450
0.1500000   0.0000000   0.0000000  0.0132450
0.1600000   0.0000000   0.0000000  0.0132450
0.1700000   0.0000000   0.0000000  0.0132450
0.1800000   0.0000000   0.0000000  0.0132450
0.1900000   0.0000000   0.0000000  0.0132450
0.2000000   0.0000000   0.0000000  0.0132450
0.2100000   0.0000000   0.0000000  0.0132450
0.2200000   0.0000000   0.0000000  0.0132450
0.2300000   0.0000000   0.0000000  0.0132450
0.2400000   0.0000000   0.0000000  0.0132450
0.2500000   0.0000000   0.0000000  0.0132450
0.2600000   0.0000000   0.0000000  0.0132450
0.2700000   0.0000000   0.0000000  0.0132450
0.2800000   0.0000000   0.0000000  0.0132450
0.2900000   0.0000000   0.0000000  0.0132450
0.3000000   0.0000000   0.0000000  0.0132450
0.3100000   0.0000000   0.0000000  0.0132450
0.3200000   0.0000000   0.0000000  0.0132450
0.3300000   0.0000000   0.0000000  0.0132450
0.3400000   0.0000000   0.0000000  0.0132450
0.3500000   0.0000000   0.0000000  0.0132450
0.3600000   0.0000000   0.0000000  0.0132450
0.3700000   0.0000000   0.0000000  0.0132450
0.3800000   0.0000000   0.0000000  0.0132450
0.3900000   0.0000000   0.0000000  0.0132450
0.4000000   0.0000000   0.0000000  0.0132450
0.4100000   0.0000000   0.0000000  0.0132450
0.4200000   0.0000000   0.0000000  0.0132450
0.4300000   0.0000000   0.0000000  0.0132450
0.4400000   0.0000000   0.0000000  0.0132450
0.4500000   0.0000000   0.0000000  0.0132450
0.4600000   0.0000000   0.0000000  0.0132450
0.4700000   0.0000000   0.0000000  0.0132450
0.4800000   0.0000000   0.0000000  0.0132450
0.4900000   0.0000000   0.0000000  0.0132450
0.5000000   0.0000000   0.0000000  0.0132450
The EPW input is:

Code: Select all

--
&inputepw
  prefix      = 'nsms',
  outdir      = './out/'

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

  epwwrite = .true.
  epwread  = .false.

  !etf_mem     =  1 

  nbndsub     =  17,
  !nbndskip = 0
  bands_skipped = 'exclude_bands = 1:12,30,31'

  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 4.6
  dis_froz_min= -5.8

  !wdata(1)    = 'exclude_bands=30,31'
  wdata(1)   = 'dis_mix_ratio   = 0.5'
  wdata(2)   = 'dis_num_iter    = 2000'
  wdata(3)    = 'bands_plot : true'
  wdata(4)    = 'bands_num_points : 300'
  wdata(5)    = 'bands_plot_format : xmgrace gnuplot'
  wdata(6)    = 'begin kpoint_path'
  wdata(7)    = 'M 0.5 0.0 0.0 K 0.3333 0.3333 0.0'
  wdata(8)    = 'K 0.3333 0.3333 0.0 G 0.0 0.0 0.0'
  wdata(9)    = 'G 0.0 0.0 0.0 M 0.5 0.0 0.0'
  wdata(10)    = 'end kpoint_path'

  eps_acustic = 0.1    ! Lowest boundary for the phonon frequency 
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.

  nsmear      = 1
  delta_smear = 0.01 ! eV 0.04

  degaussq     = 0.5 ! meV
  nqstep       = 500

  eliashberg  = .true.

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

  !lifc = .true.
  band_plot=.true.  ! wannier-bands
  filkf = 'kpath.dat'
  filqf = 'kpath.dat'

  fermi_plot = .true.

  conv_thr_iaxis = 1.0d-4

  temps(1)  = 12
  temps(2)  = 24

  nsiter   = 500
  degaussw    = 0.04 ! eV ~  1/4 of fsthick
  wscut = 0.4   ! eV 10 times of  Upper limit over frequency integration/summation in the Elisashberg eq(1 cm-1 ~ 1/8000 eV)
  fsthick     = 0.5  ! eV ~ 4 times the maximum phonon frequency 
  muc     = 0.1

  dvscf_dir   = '../ph4/save'
  
  !system_2d = .true.

  nk1         = 12
  nk2         = 12
  nk3         = 1

  nq1         = 4
  nq2         = 4
  nq3         = 1
 /

Could you please tell me what could possibly go wrong?

Shubham

hpaudya1
Posts: 191
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: phDOS and a2F not matching

Post by hpaudya1 »

Hi Shubham,

The weight of the k-points should be 1/(total number of k-points). For the ref. you can see 1/100 in the viewtopic.php?t=1226.

Happy EPWing,
Hari

simba2828
Posts: 45
Joined: Tue Mar 07, 2023 4:19 pm
Affiliation: IIT Kharagpur

Re: phDOS and a2F not matching

Post by simba2828 »

I modified the weight but still same error.
filkf is:

Code: Select all

           151            crystal
0.5000000   0.0000000   0.0000000  0.00662251656 
0.4966660   0.0066660   0.0000000  0.00662251656 
0.4933320   0.0133320   0.0000000  0.00662251656
0.4899980   0.0199980   0.0000000  0.00662251656
0.4866640   0.0266640   0.0000000  0.00662251656
0.4833300   0.0333300   0.0000000  0.00662251656
0.4799960   0.0399960   0.0000000  0.00662251656
0.4766620   0.0466620   0.0000000  0.00662251656
0.4733280   0.0533280   0.0000000  0.00662251656
0.4699940   0.0599940   0.0000000  0.00662251656
0.4666600   0.0666600   0.0000000  0.00662251656
0.4633260   0.0733260   0.0000000  0.00662251656
0.4599920   0.0799920   0.0000000  0.00662251656
0.4566580   0.0866580   0.0000000  0.00662251656
0.4533240   0.0933240   0.0000000  0.00662251656
0.4499900   0.0999900   0.0000000  0.00662251656
0.4466560   0.1066560   0.0000000  0.00662251656
0.4433220   0.1133220   0.0000000  0.00662251656
0.4399880   0.1199880   0.0000000  0.00662251656
0.4366540   0.1266540   0.0000000  0.00662251656
0.4333200   0.1333200   0.0000000  0.00662251656
0.4299860   0.1399860   0.0000000  0.00662251656
0.4266520   0.1466520   0.0000000  0.00662251656
0.4233180   0.1533180   0.0000000  0.00662251656
0.4199840   0.1599840   0.0000000  0.00662251656
0.4166500   0.1666500   0.0000000  0.00662251656
0.4133160   0.1733160   0.0000000  0.00662251656
0.4099820   0.1799820   0.0000000  0.00662251656
0.4066480   0.1866480   0.0000000  0.00662251656
0.4033140   0.1933140   0.0000000  0.00662251656
0.3999800   0.1999800   0.0000000  0.00662251656
0.3966460   0.2066460   0.0000000  0.00662251656
0.3933120   0.2133120   0.0000000  0.00662251656
0.3899780   0.2199780   0.0000000  0.00662251656
0.3866440   0.2266440   0.0000000  0.00662251656
0.3833100   0.2333100   0.0000000  0.00662251656
0.3799760   0.2399760   0.0000000  0.00662251656
0.3766420   0.2466420   0.0000000  0.00662251656
0.3733080   0.2533080   0.0000000  0.00662251656
0.3699740   0.2599740   0.0000000  0.00662251656
0.3666400   0.2666400   0.0000000  0.00662251656
0.3633060   0.2733060   0.0000000  0.00662251656
0.3599720   0.2799720   0.0000000  0.00662251656
0.3566380   0.2866380   0.0000000  0.00662251656
0.3533040   0.2933040   0.0000000  0.00662251656
0.3499700   0.2999700   0.0000000  0.00662251656
0.3466360   0.3066360   0.0000000  0.00662251656
0.3433020   0.3133020   0.0000000  0.00662251656
0.3399680   0.3199680   0.0000000  0.00662251656
0.3366340   0.3266340   0.0000000  0.00662251656
0.3333000   0.3333000   0.0000000  0.00662251656
0.3266340   0.3266340   0.0000000  0.00662251656
0.3199680   0.3199680   0.0000000  0.00662251656
0.3133020   0.3133020   0.0000000  0.00662251656
0.3066360   0.3066360   0.0000000  0.00662251656
0.2999700   0.2999700   0.0000000  0.00662251656
0.2933040   0.2933040   0.0000000  0.00662251656
0.2866380   0.2866380   0.0000000  0.00662251656
0.2799720   0.2799720   0.0000000  0.00662251656
0.2733060   0.2733060   0.0000000  0.00662251656
0.2666400   0.2666400   0.0000000  0.00662251656
0.2599740   0.2599740   0.0000000  0.00662251656
0.2533080   0.2533080   0.0000000  0.00662251656
0.2466420   0.2466420   0.0000000  0.00662251656
0.2399760   0.2399760   0.0000000  0.00662251656
0.2333100   0.2333100   0.0000000  0.00662251656
0.2266440   0.2266440   0.0000000  0.00662251656
0.2199780   0.2199780   0.0000000  0.00662251656
0.2133120   0.2133120   0.0000000  0.00662251656
0.2066460   0.2066460   0.0000000  0.00662251656
0.1999800   0.1999800   0.0000000  0.00662251656
0.1933140   0.1933140   0.0000000  0.00662251656
0.1866480   0.1866480   0.0000000  0.00662251656
0.1799820   0.1799820   0.0000000  0.00662251656
0.1733160   0.1733160   0.0000000  0.00662251656
0.1666500   0.1666500   0.0000000  0.00662251656
0.1599840   0.1599840   0.0000000  0.00662251656
0.1533180   0.1533180   0.0000000  0.00662251656
0.1466520   0.1466520   0.0000000  0.00662251656
0.1399860   0.1399860   0.0000000  0.00662251656
0.1333200   0.1333200   0.0000000  0.00662251656
0.1266540   0.1266540   0.0000000  0.00662251656
0.1199880   0.1199880   0.0000000  0.00662251656
0.1133220   0.1133220   0.0000000  0.00662251656
0.1066560   0.1066560   0.0000000  0.00662251656
0.0999900   0.0999900   0.0000000  0.00662251656
0.0933240   0.0933240   0.0000000  0.00662251656
0.0866580   0.0866580   0.0000000  0.00662251656
0.0799920   0.0799920   0.0000000  0.00662251656
0.0733260   0.0733260   0.0000000  0.00662251656
0.0666600   0.0666600   0.0000000  0.00662251656
0.0599940   0.0599940   0.0000000  0.00662251656
0.0533280   0.0533280   0.0000000  0.00662251656
0.0466620   0.0466620   0.0000000  0.00662251656
0.0399960   0.0399960   0.0000000  0.00662251656
0.0333300   0.0333300   0.0000000  0.00662251656
0.0266640   0.0266640   0.0000000  0.00662251656
0.0199980   0.0199980   0.0000000  0.00662251656
0.0133320   0.0133320   0.0000000  0.00662251656
0.0066660   0.0066660   0.0000000  0.00662251656
0.0000000   0.0000000   0.0000000  0.00662251656
0.0100000   0.0000000   0.0000000  0.00662251656
0.0200000   0.0000000   0.0000000  0.00662251656
0.0300000   0.0000000   0.0000000  0.00662251656
0.0400000   0.0000000   0.0000000  0.00662251656
0.0500000   0.0000000   0.0000000  0.00662251656
0.0600000   0.0000000   0.0000000  0.00662251656
0.0700000   0.0000000   0.0000000  0.00662251656
0.0800000   0.0000000   0.0000000  0.00662251656
0.0900000   0.0000000   0.0000000  0.00662251656
0.1000000   0.0000000   0.0000000  0.00662251656
0.1100000   0.0000000   0.0000000  0.00662251656
0.1200000   0.0000000   0.0000000  0.00662251656
0.1300000   0.0000000   0.0000000  0.00662251656
0.1400000   0.0000000   0.0000000  0.00662251656
0.1500000   0.0000000   0.0000000  0.00662251656
0.1600000   0.0000000   0.0000000  0.00662251656
0.1700000   0.0000000   0.0000000  0.00662251656
0.1800000   0.0000000   0.0000000  0.00662251656
0.1900000   0.0000000   0.0000000  0.00662251656
0.2000000   0.0000000   0.0000000  0.00662251656
0.2100000   0.0000000   0.0000000  0.00662251656
0.2200000   0.0000000   0.0000000  0.00662251656
0.2300000   0.0000000   0.0000000  0.00662251656
0.2400000   0.0000000   0.0000000  0.00662251656
0.2500000   0.0000000   0.0000000  0.00662251656
0.2600000   0.0000000   0.0000000  0.00662251656
0.2700000   0.0000000   0.0000000  0.00662251656
0.2800000   0.0000000   0.0000000  0.00662251656
0.2900000   0.0000000   0.0000000  0.00662251656
0.3000000   0.0000000   0.0000000  0.00662251656
0.3100000   0.0000000   0.0000000  0.00662251656
0.3200000   0.0000000   0.0000000  0.00662251656
0.3300000   0.0000000   0.0000000  0.00662251656
0.3400000   0.0000000   0.0000000  0.00662251656
0.3500000   0.0000000   0.0000000  0.00662251656
0.3600000   0.0000000   0.0000000  0.00662251656
0.3700000   0.0000000   0.0000000  0.00662251656
0.3800000   0.0000000   0.0000000  0.00662251656
0.3900000   0.0000000   0.0000000  0.00662251656
0.4000000   0.0000000   0.0000000  0.00662251656
0.4100000   0.0000000   0.0000000  0.00662251656
0.4200000   0.0000000   0.0000000  0.00662251656
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0.4400000   0.0000000   0.0000000  0.00662251656
0.4500000   0.0000000   0.0000000  0.00662251656
0.4600000   0.0000000   0.0000000  0.00662251656
0.4700000   0.0000000   0.0000000  0.00662251656
0.4800000   0.0000000   0.0000000  0.00662251656
0.4900000   0.0000000   0.0000000  0.00662251656
0.5000000   0.0000000   0.0000000  0.00662251656


hpaudya1
Posts: 191
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: phDOS and a2F not matching

Post by hpaudya1 »

Hi Shubham,

The code did not crash because of the 'kpath.dat' but it crashed reading your epw input file. I have cleaned up your epw input file, which should work fine for band_plot = .true.

Code: Select all

--
&inputepw
  prefix      = 'nsms',
  outdir      = './out/'

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

  epwwrite = .true.
  epwread  = .false.

  !etf_mem     =  1

  nbndsub     =  17,
  !nbndskip = 0
  bands_skipped = 'exclude_bands = 1:12,30,31'

  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 4.6
  dis_froz_min= -5.8

  !wdata(1)    = 'exclude_bands=30,31'
  wdata(1)   = 'dis_mix_ratio   = 0.5'
  wdata(2)   = 'dis_num_iter    = 2000'
  wdata(3)    = 'bands_plot : true'
  wdata(4)    = 'bands_num_points : 300'
  wdata(5)    = 'bands_plot_format : xmgrace gnuplot'
  wdata(6)    = 'begin kpoint_path'
  wdata(7)    = 'M 0.5 0.0 0.0 K 0.3333 0.3333 0.0'
  wdata(8)    = 'K 0.3333 0.3333 0.0 G 0.0 0.0 0.0'
  wdata(9)    = 'G 0.0 0.0 0.0 M 0.5 0.0 0.0'
  wdata(10)    = 'end kpoint_path'

  band_plot=.true.  ! wannier-bands
  filkf = 'kpath.dat'
  filqf = 'kpath.dat'

  dvscf_dir   = '../ph4/save'

  nk1         = 12
  nk2         = 12
  nk3         = 1

  nq1         = 4
  nq2         = 4
  nq3         = 1
 /
I hope it helps.

Happy EPWing,
Hari

simba2828
Posts: 45
Joined: Tue Mar 07, 2023 4:19 pm
Affiliation: IIT Kharagpur

Re: phDOS and a2F not matching

Post by simba2828 »

Yes Sir,
This file is working but it does not give me data file for the phonon bands, only Wannier bands are printed.
So how do I compare the phonon bands with phonon calculations and EPW calculation so that my phdos and a2F can match with some extent.

Shubham

simba2828
Posts: 45
Joined: Tue Mar 07, 2023 4:19 pm
Affiliation: IIT Kharagpur

Re: phDOS and a2F not matching

Post by simba2828 »

Dear Hari Sir,

I calculated DFT bands and phonon bands using EPW. The phonon bands are matching with the phonon calculated bands using DFPT.
I have seen papers where the phonon DOS (phDOS) are matching with a2F at some extent but mine are not. Also, they are not as spiky as I have seen in papers.

I am attaching the phDOS (prefix.phdos) and a2F (prefix.a2F) on top of each other. There is no overlap at all. I am also attaching the phonon DOS calculated using DFPT as implemented in QE. The smearing I am using in QE and phonon calculations are (degauss = 0.05,el_ph_sigma=0.05), and in EPW, degaussw = 0.04 !eV, degaussq = 0.5 ! meV.

Could you please tell me if I can trust my results even there is no matching in phDOS and a2F?

SIncerely,
Shubham
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