EPW Forum

Posted: **Sun Jul 04, 2021 6:21 pm**

Hello experts
i have this error "Error in routine elphon_shuffle_wrap (1): Problem with modes file" i tried to look into all the old post i did not find any solution or reason for this error can you please help me out where to look?

Code: Select all

&CONTROL
  calculation ='scf',
  restart_mode='from_scratch',
  prefix='V',
  pseudo_dir='./pesudo', 
  outdir='./', 
  verbosity='high',
  wf_collect = .true.
/
&SYSTEM
  noncolin  = .true.,
  lspinorb  = .true.,
  celldm(1)=5.6768,
  ibrav= 3, 
  nat= 1, 
  ntyp= 1,  
  occupations = 'smearing', 
  smearing = 'marzari-vanderbilt', 
  degauss= 0.05,
  ecutwfc = 50, 
  !ecutrho = 500,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.7d0
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
  V 50.9415  V_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS (crystal)
   V  0.0000000000  0.0000000000  0.0000000000
K_POINTS {automatic}
  4 4 4 0 0 0

Code: Select all

&inputph
  prefix ='V',
  fildyn ='V.dyn',
  amass(1) =50.9415,
  outdir ='./outdir',
  ldisp  =.true.,
 !trans  =.true.,
  fildvscf ='dvscf',
  nq1=4,
  nq2=4,
  nq3=4,
  tr2_ph =1.0d-12
/

Code: Select all

&CONTROL
  calculation ='nscf',
  restart_mode='from_scratch',
  prefix='V',
  pseudo_dir='./pesudo', 
  outdir='./', 
  tprnfor = .true.,
  tstress = .true.,
  verbosity='high',
  wf_collect = .true.
/
&SYSTEM
  noncolin  = .true.,
  lspinorb  = .true.,
  celldm(1)=5.6768,
  ibrav= 3, 
  nat= 1, 
  ntyp= 1,  
  occupations = 'smearing', 
  smearing = 'marzari-vanderbilt', 
  degauss= 0.05,
  ecutwfc = 50, 
  !ecutrho = 500,
  nbnd      = 26
  nosym=.true.,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.7d0
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
  V 50.9415 V_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS (crystal)
   V  0.0000000000  0.0000000000  0.0000000000
K_POINTS crystal
512
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epw.out last part

Code: Select all

.......
.......

          512 of  512 on ionode
     MMN calculated

     Running Wannier90

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

     (   0.04916   0.04916   0.04916) :   0.26528
     (   0.04916   0.04916   0.04916) :   0.26528
     (   0.04916  -0.04916  -0.04916) :   0.26528
     (   0.04916  -0.04916  -0.04916) :   0.26528
     (  -0.04916   0.04916  -0.04916) :   0.26528
     (  -0.04916   0.04916  -0.04916) :   0.26528
     (  -0.04916  -0.04916   0.04916) :   0.26528
     (  -0.04916  -0.04916   0.04916) :   0.26528

     -------------------------------------------------------------------
     WANNIER      :    249.48s CPU    251.50s WALL (       1 calls)
     -------------------------------------------------------------------

     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :      0.04s CPU      0.04s WALL (       1 calls)
     Symmetries of Bravais lattice:  48
     Symmetries of crystal:          48

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine elphon_shuffle_wrap (1):
      Problem with modes file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Posted: **Mon Jul 05, 2021 4:20 pm**

Dear abishek:

(from nscf.in)

Code: Select all

  nosym=.true.,

First, if you are using EPW v5.3 or later version, I would suggest you to remove nosym=.true. in your nscf.in .

If this doesn't solve your issue, pleases provide your epw.in and the "full" outputs of ph.out, nscf.out and epw.out .

Sincerely,

H. Lee

Posted: **Sun Jul 25, 2021 7:38 am**

Hello Lee,
Thankyou for your reply .. i did as you suggested but now i have this problem

Error in routine epw_readin (1):
can only work with full uniform mesh

Code: Select all

--
&inputepw
  prefix      = 'V',
  amass(1)    = 50.9415
  a2f	      = .true.
  outdir      = './'
  phonselfen  = .true.
  assume_metal = .true.

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

  etf_mem     =  1 

  nbndsub     =  8,
!  nbndskip    =  5,
 
  wannierize  = .true.
  num_iter    = 500
  dis_win_max =  1d3
  dis_win_min = -1d3
  dis_froz_min=  1d3
  dis_froz_max= -0.9d3
  proj(1)     = 'random'
  wdata(1) = 'bands_plot = .true.'
  wdata(2) = 'begin kpoint_path'
  wdata(3) = 'G 0.00 0.00 0.00 H 0.50 0.50 -0.50'
  wdata(4) = 'H 0.50 0.50 -0.50 N 0.00 0.50 0.00'
  wdata(5) = 'N 0.00 0.50 0.00 G 0.00 0.00 0.00'
  wdata(6) = 'G 0.00 0.00 0.00 P -0.25 0.25 -0.25'
  wdata(7) = 'P -0.25 0.25 -0.25 H 0.50 0.50 -0.50'
  wdata(8) = 'H 0.50 0.50 -0.50 P -0.25 0.25 -0.25'
  wdata(9) = 'P -0.25 0.25 -0.25 N 0.00 0.50 0.00'
  wdata(10) = 'end kpoint_path'
  wdata(11) = 'bands_plot_format = gnuplot'

  iverbosity  = 1
  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency 
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.
  eliashberg  = .true.
  
  fsthick     = 0.4  ! eV
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV
  efermi_read = .true.
  fermi_energy= 16.5458
  ephwrite    = .true.

  degaussq     = 0.5 ! meV
  nqstep       = 500

  eliashberg  = .true.
  
  broyden_beta = 0.2
  liso  = .true.
  laniso = .true.
  limag = .true.
  lpade = .true.
  lacon = .true.
  
  nsiter   = 500
  conv_thr_iaxis = 1.0d-3
  conv_thr_racon = 1.0d-3

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

  nstemp   = 1     ! Nr. of temps
  temps    = 3.00 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)


  muc     = 0.16

  dvscf_dir   = '../phonon/save'
  
  mp_mesh_k = .true. 
  nkf1         = 16
  nkf2         = 16
  nkf3         = 16
  nqf1         = 16
  nqf2         = 16
  nqf3         = 16
  
  nk1         = 8
  nk2         = 8
  nk3         = 8
  nq1         = 4
  nq2         = 4
  nq3         = 4
/
 4 cartesian
   0.000000000   0.000000000   0.000000000
   0.000000000  -0.250000000   0.250000000
   0.000000000   0.500000000  -0.500000000
  -0.250000000   0.750000000  -0.500000000

which flag should i look to solve this

Posted: **Mon Jul 26, 2021 4:02 pm**

Dear abishek:

If this doesn't solve your issue, pleases provide your epw.in and the "full" outputs of ph.out, nscf.out and epw.out .

As I said previously, I would like to look at your "full" outputs of ph.out, nscf.out, and epw.out.

Sincerely,

H. Lee

Posted: **Sun Sep 26, 2021 7:42 pm**

Dear Abishek,

This error might occur when the flag 'dvscf_dir' in your epw.in file has an incorrect directory.

kind regards,
Wouter

Posted: **Tue Dec 20, 2022 6:45 am**

This is because phonon is not properly calculated. Or you changed phonon q1, q2 and q3 changed at mid of calculation. I faced this problem also

EPW Forum

Error in routine elphon_shuffle_wrap (1): Problem with modes file

Error in routine elphon_shuffle_wrap (1): Problem with modes file

Re: Error in routine elphon_shuffle_wrap (1): Problem with modes file

Re: Error in routine elphon_shuffle_wrap (1): Problem with modes file

Re: Error in routine elphon_shuffle_wrap (1): Problem with modes file

Re: Error in routine elphon_shuffle_wrap (1): Problem with modes file

Re: Error in routine elphon_shuffle_wrap (1): Problem with modes file