[QE-developers] el_phonon error using interpolated techniques ( from lint : error # 111 cannot remap grid on k-point list )
Zegnet Muhammed
zymuhamm at uark.edu
Fri May 7 16:07:21 CEST 2021
Dear Paolo
I was trying with this input after I got the same error. However, I have used first 12x12x8 for dense, 6x6x4 for coarse, and 6x6x4 for q grid. Thank you.
Sincerely, Zegnet
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From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Friday, May 7, 2021 8:54:53 AM
To: Zegnet Muhammed <zymuhamm at uark.edu>
Cc: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Subject: Re: [QE-developers] el_phonon error using interpolated techniques ( from lint : error # 111 cannot remap grid on k-point list )
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<mailto: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<mailto: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<mailto:developers at lists.quantum-espresso.org>>
Cc: Zegnet Muhammed <zymuhamm at uark.edu<mailto: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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