regarding size missmatch while doing epw calculations

[appalakondaiah]

Dear Prof. Samuel,
Now solved the issue with changing the PSPs to norm conserving and XC to LDA. But the issues are with now Wannier90 interpolation and got the below error

Unable to satisfy B1 with any of the first 12 shells
Your cell might be very long, or you may have an irregular MP grid
Try increasing the parameter search_shells in the win file (default=12)

I also checked abt this error and recompiled with newer version. I may be missed something in input for epw.in. Any suggestions regarding the same ???? Below I am attaching my input

Code: Select all

--
&inputepw
  prefix      = 'NbSe2',
  amass(1)    = 92.91,
  amass(2)    = 78.96,
  outdir      = './'

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

  epwwrite = .true.
  epwread  = .false.

  etf_mem     = .true.
!  system_2d   = .true.
  

  nbndsub     =  15,
  nbndskip    =  0

  wannierize  = .true.
  num_iter    = 500
  dis_win_min = -10
  dis_win_max =  10
  dis_froz_min = -10
  dis_froz_max =  10.000

  proj(1)     = 'Nb:l=0;l=1;l=2'
  proj(2)     = 'Se:l=1'


  iverbosity  = 2

  elinterp    = .true.
  phinterp    = .true.

  tshuffle2   = .true.
  tphases     = .false.

  parallel_k  = .true.
  parallel_q  = .false.

  eps_acustic = 2.0    ! Lowest boundary for the 
  ephwrite    = .true. ! Writes .ephmat files used when wliasberg = .true.

  fsthick     = 0.4  ! eV
  eptemp      = 250  ! K
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.01 ! eV

  degaussq     = 0.05 ! meV
  nqstep       = 500
  

  eliashberg  = .true.

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

  conv_thr_iaxis = 1.0d-4

  wscut = 1.0   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq

  nstemp   = 1
  tempsmin = 15.00
  tempsmax = 60.00

  nsiter   = 500

  muc     = 0.16

  broyden_beta  = 0.3

  dvscf_dir   = '../phonons/save'
  
  nk1         = 8
  nk2         = 8
  nk3         = 1

  nq1         = 8
  nq2         = 8
  nq3         = 1

  mp_mesh_k = .true.
  nkf1 = 8
  nkf2 = 8
  nkf3 = 1 

  nqf1 = 8
  nqf2 = 8
  nqf3 = 1 
 /
  4 cartesian
  0.000000000   0.000000000   0.000000000  1.000000000
  0.146257668   0.253325712   0.000000000  1.000000000
 -0.292515336  -0.506651424   0.000000000  1.000000000
  0.438773004   0.253325712   0.000000000  1.000000000

[sponce]

Dear appalakondaiah,

I have never seen this warning/crash report before from Wannier90.

It might be related with your structural information.

Maybe the cell is highly distorted. If you do calculation on a 2d materials, is the vacuum large enough etc ??

Best,

Samuel

[carla.verdi]

Dear appalakondaiah,

I see in the epw.in you now have nk1=8, nk2=8, nk3=1, and same for nq, however you had 8x8x2 grids previously and you should have generated a 8x8x2 grid for the nscf calculation according to Samuel's script. If that's the case you need to change nk3 and nq3 to 2, otherwise please ignore this comment.

Best
Carla

[dinhloc]

Hi,

I have the same problem with the wannier90. I found a solution in wannier forum by adding kmesh_tol=0.00001. (http://mailman.qe-forge.org/pipermail/w ... 00155.html)

How can I do it from the input of epw input? There is no such kind of parameter can be set.

With many thanks,
Loc

[sponce]

Hello,

You can add

wdata(1) = 'kmesh_tol=0.00001'

to your epw input file and it should work.

Best,

Samuel

[dinhloc]

Hi Samuel,

Thank you for your kind instruction. I can add more input for wannier90.

The issue is not solved by adding kmesh_tol but increasing the search_shells= to 80 works for me.

With many thanks,
Loc
P/S: Do you see my signature in the post? I can not see and modify my signature in the forum.