[QE-developers] el_phonon error using interpolated techniques ( from lint : error # 111 cannot remap grid on k-point list )

[Zegnet Muhammed]

Dear Prof. Paolo

Yes. I am using grids center at k=0. Here is the input files for scf.dense.input, scf.coarse.input , and phn.input:

&control
    calculation  = 'scf'
    restart_mode='from_scratch',
    prefix='BiTeI',
    pseudo_dir   = './'
    outdir       = './'
    tstress=.true.
    tprnfor=.true.
    etot_conv_thr=5.0e-5
    forc_conv_thr=1e-4
/
&system
    ibrav=4
    celldm(1)=8.126716326
    celldm(3)=1.546977657
    nat=3
    ntyp=3
    nbnd=30
    tot_charge=-0.0125
    lspinorb=.true.
    noncolin=.true.
    starting_magnetization(1)=0.5,
    ecutwfc=40.0
    occupations='smearing'
    smearing='MV'
    degauss=0.006
    la2F = .true.
/
&electrons
    conv_thr = 1e-8,
    mixing_beta=0.7,
/
ATOMIC_SPECIES
  Bi   208.98     Bi_LDA.UPF
  I    126.90      I_LDA.UPF
  Te   127.60     Te_LDA.UPF
ATOMIC_POSITIONS (crystal)
Bi           -0.0000000000       -0.0000000000       -0.0012284440
I             0.6666666660        0.3333333330        0.3132936434
Te            0.3333333330        0.6666666660        0.7424348006
K_POINTS {automatic}
  12 12 12   0 0 0
EOF

For scf.coarse.input, the same as scf.dense.input except calculation ='nscf', la2F=.true. is deleted, and K_POINTS{automatic} is 6 6 4 0 0 0.

Both scf.dense.out and scf.coarse.output run well without any error but when I do the electron phonon interpolation as follows:

Electron-phonon coefficients for BiTeI
&inputph
  tr2_ph=1.0d-14,
  prefix='BiTeI',
  fildvscf='BiTeI_dv',
  amass(1)=208.98,
  amass(2)=126.90,
  amass(3)=127.60,
  outdir='./',
  fildyn='BiTeI.dyn',
  electron_phonon='interpolated',
  el_ph_sigma=0.006,
  el_ph_nsigma=10,
  trans=.true.,
  ldisp=.true.,
  nq1=6, nq2=6, nq3=6
/
EOF

After finishing q= 0 0 0, when it tries to calculation for the second q vector, it is always crashed with the following error:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from lint : error #       111
     cannot remap grid on k-point list
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%      task #        50      from lint : error #       111      cannot remap grid on k-point list  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Thank you very much! Grazie !


Sincerely, Zegnet

From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Friday, May 7, 2021 1:59 AM
To: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Cc: Zegnet Muhammed <zymuhamm at uark.edu>
Subject: Re: [QE-developers] el_phonon error using interpolated techniques ( from lint : error # 111 cannot remap grid on k-point list )

Are you using grids centered on k=0?

On Fri, May 7, 2021 at 7:18 AM Zegnet Muhammed <zymuhamm at uark.edu<mailto:zymuhamm at uark.edu>> wrote:

Dear All

I hope you are doing great with your family. I was trying to run electron-phonon calculation for BiTeI (ibrav=4) using interpolated techniques. However, the computation crashed when it starts to compute BiTeI.dyn2 with an error "  from lint : error #       111      cannot remap grid on k-point list  ". I have tried to look for solution in QE forum and online but none of them are helpful. I would really appreciate if you have some solution. This type of error is also found for hcp system while running band structure calculation.


I have used 12x12x8 automatic k point for dense grid, 6x6x4 automatic grid for coarse, and 6x6x4 q grip for the electron-phonon.    Thank you very much.


Sincerely, Zegnet Yimer Muhammed
Physics Graduate Assistant
University of Arkansas, Fayetteville
Physics Department
Office: Phys 231

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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