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

[Paolo Giannozzi]

You said: "I have used 12x12x8 automatic k point for dense grid, 6x6x4
automatic grid for coarse, and 6x6x4 q grip for the electron-phonon. What
you sent is different.

P.

On Fri, May 7, 2021 at 3:49 PM Zegnet Muhammed <zymuhamm at uark.edu> wrote:

> 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> 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
>


-- 
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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