<div dir="ltr"><div>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.</div><div><br></div><div>P.<br> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 7, 2021 at 3:49 PM Zegnet Muhammed <<a href="mailto:zymuhamm@uark.edu">zymuhamm@uark.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal">Dear Prof. Paolo<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Yes. I am using grids center at k=0. Here is the input files for scf.dense.input, scf.coarse.input , and phn.input:<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">&control<u></u><u></u></p>
<p class="MsoNormal"> calculation = 'scf'
<u></u><u></u></p>
<p class="MsoNormal"> restart_mode='from_scratch',<u></u><u></u></p>
<p class="MsoNormal"> prefix='BiTeI',<u></u><u></u></p>
<p class="MsoNormal"> pseudo_dir = './'<u></u><u></u></p>
<p class="MsoNormal"> outdir = './'<u></u><u></u></p>
<p class="MsoNormal"> tstress=.true.<u></u><u></u></p>
<p class="MsoNormal"> tprnfor=.true.<u></u><u></u></p>
<p class="MsoNormal"> etot_conv_thr=5.0e-5<u></u><u></u></p>
<p class="MsoNormal"> forc_conv_thr=1e-4<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal">&system<u></u><u></u></p>
<p class="MsoNormal"> ibrav=4<u></u><u></u></p>
<p class="MsoNormal"> celldm(1)=8.126716326<u></u><u></u></p>
<p class="MsoNormal"> celldm(3)=1.546977657<u></u><u></u></p>
<p class="MsoNormal"> nat=3<u></u><u></u></p>
<p class="MsoNormal"> ntyp=3<u></u><u></u></p>
<p class="MsoNormal"> nbnd=30<u></u><u></u></p>
<p class="MsoNormal"> tot_charge=-0.0125<u></u><u></u></p>
<p class="MsoNormal"> lspinorb=.true.<u></u><u></u></p>
<p class="MsoNormal"> noncolin=.true.<u></u><u></u></p>
<p class="MsoNormal"> starting_magnetization(1)=0.5,<u></u><u></u></p>
<p class="MsoNormal"> ecutwfc=40.0<u></u><u></u></p>
<p class="MsoNormal"> occupations='smearing'<u></u><u></u></p>
<p class="MsoNormal"> smearing='MV'<u></u><u></u></p>
<p class="MsoNormal"> degauss=0.006<u></u><u></u></p>
<p class="MsoNormal"> la2F = .true.<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal">&electrons<u></u><u></u></p>
<p class="MsoNormal"> conv_thr = 1e-8,<u></u><u></u></p>
<p class="MsoNormal"> mixing_beta=0.7,<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal">ATOMIC_SPECIES<u></u><u></u></p>
<p class="MsoNormal"> Bi 208.98 Bi_LDA.UPF<u></u><u></u></p>
<p class="MsoNormal"> I 126.90 I_LDA.UPF<u></u><u></u></p>
<p class="MsoNormal"> Te 127.60 Te_LDA.UPF<u></u><u></u></p>
<p class="MsoNormal">ATOMIC_POSITIONS (crystal)<u></u><u></u></p>
<p class="MsoNormal">Bi -0.0000000000 -0.0000000000 -0.0012284440<u></u><u></u></p>
<p class="MsoNormal">I 0.6666666660 0.3333333330 0.3132936434<u></u><u></u></p>
<p class="MsoNormal">Te 0.3333333330 0.6666666660 0.7424348006<u></u><u></u></p>
<p class="MsoNormal">K_POINTS {automatic}<u></u><u></u></p>
<p class="MsoNormal"> 12 12 12 0 0 0<u></u><u></u></p>
<p class="MsoNormal">EOF<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">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.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Both scf.dense.out and scf.coarse.output run well without any error but when I do the electron phonon interpolation as follows:<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Electron-phonon coefficients for BiTeI<u></u><u></u></p>
<p class="MsoNormal">&inputph<u></u><u></u></p>
<p class="MsoNormal"> tr2_ph=1.0d-14,<u></u><u></u></p>
<p class="MsoNormal"> prefix='BiTeI',<u></u><u></u></p>
<p class="MsoNormal"> fildvscf='BiTeI_dv',<u></u><u></u></p>
<p class="MsoNormal"> amass(1)=208.98,<u></u><u></u></p>
<p class="MsoNormal"> amass(2)=126.90,<u></u><u></u></p>
<p class="MsoNormal"> amass(3)=127.60,<u></u><u></u></p>
<p class="MsoNormal"> outdir='./',<u></u><u></u></p>
<p class="MsoNormal"> fildyn='BiTeI.dyn',<u></u><u></u></p>
<p class="MsoNormal"> electron_phonon='interpolated',<u></u><u></u></p>
<p class="MsoNormal"> el_ph_sigma=0.006,<u></u><u></u></p>
<p class="MsoNormal"> el_ph_nsigma=10,<u></u><u></u></p>
<p class="MsoNormal"> trans=.true.,<u></u><u></u></p>
<p class="MsoNormal"> ldisp=.true.,<u></u><u></u></p>
<p class="MsoNormal"> nq1=6, nq2=6, nq3=6<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal">EOF<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">After finishing q= 0 0 0, when it tries to calculation for the second q vector, it is always crashed with the following error:<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p>
<p class="MsoNormal"> task # 0<u></u><u></u></p>
<p class="MsoNormal"> from lint : error # 111<u></u><u></u></p>
<p class="MsoNormal"> cannot remap grid on k-point list<u></u><u></u></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 50 from lint : error # 111 cannot remap grid on k-point list %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Thank you very much! Grazie !<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Sincerely, Zegnet<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0in 0in">
<p class="MsoNormal"><b>From:</b> Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> <br>
<b>Sent:</b> Friday, May 7, 2021 1:59 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers <<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a>><br>
<b>Cc:</b> Zegnet Muhammed <<a href="mailto:zymuhamm@uark.edu" target="_blank">zymuhamm@uark.edu</a>><br>
<b>Subject:</b> Re: [QE-developers] el_phonon error using interpolated techniques ( from lint : error # 111 cannot remap grid on k-point list )<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Are you using grids centered on k=0?<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Fri, May 7, 2021 at 7:18 AM Zegnet Muhammed <<a href="mailto:zymuhamm@uark.edu" target="_blank">zymuhamm@uark.edu</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">Dear All<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">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.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">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.<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"><b><span style="font-size:12pt;font-family:"Times New Roman",serif">Sincerely, Zegnet Yimer Muhammed</span></b><u></u><u></u></p>
<p class="MsoNormal"><b><span style="font-size:12pt;font-family:"Times New Roman",serif">Physics Graduate Assistant</span></b><u></u><u></u></p>
<p class="MsoNormal"><b><span style="font-size:12pt;font-family:"Times New Roman",serif">University of Arkansas, Fayetteville</span></b><u></u><u></u></p>
<p class="MsoNormal"><b><span style="font-size:12pt;font-family:"Times New Roman",serif">Physics Department</span></b><u></u><u></u></p>
<p class="MsoNormal"><b><span style="font-size:12pt;font-family:"Times New Roman",serif">Office: Phys 231</span></b><u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
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<br>
-- <u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<u></u><u></u></p>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>