<div dir="ltr">Dear all,<div><br></div><div>Pls could someone help me figure out why I get the following error after a while of electron-phonon calculation.</div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine lint (10):</div><div>     cannot remap grid on k-point list</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div>I run an scf calculation followed by a phonon  calculation. The SCF test input is:</div><div><br></div><div><div>&CONTROL</div><div>  calculation='scf',</div><div>  outdir = './ph'</div><div>  prefix='calc',</div><div>  pseudo_dir = '/home/oakinojo/pseudo/',</div><div>  verbosity='high',</div><div>  wf_collect=.true.</div><div>/</div><div><br></div><div>&SYSTEM</div><div>  ibrav=2,</div><div>  celldm(1)=10.2247072956</div><div>  nat=2,</div><div>  ntyp=1,</div><div>  ecutwfc=20.0d0,</div><div>!  ecutrho=500.0d0,</div><div>    occupations = 'smearing',</div><div>    smearing = 'mv',</div><div>    degauss = 0.04,</div><div> la2F=.true.,</div><div>  lspinorb=.true.</div><div>  noncolin=.true.</div><div>  starting_magnetization(1) = -0.5</div><div>  nosym=.true.</div><div>/</div></div><div><br></div><div><div>&ELECTRONS</div><div>  diagonalization='david',</div><div>  conv_thr=1d-08,</div><div>  mixing_mode='plain',</div><div>  mixing_beta=0.700d0,</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>  Si 28.085500d0  Si.rel-pz-n-rrkjus_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS {alat}</div><div>  Si   0.0000000000d0   0.0000000000d0   0.0000000000d0</div><div>  Si   0.2500000000d0   0.2500000000d0   0.2500000000d0</div><div><br></div><div>K_POINTS {automatic}</div><div>  16 16 16 0 0 0</div></div><div><br></div><div><br></div><div>The input for the Phonon Calculation:</div><div><div>&inputph</div><div>  tr2_ph=1.0d-14,</div><div>  prefix='calc',</div><div>  fildvscf='inalsbdv',</div><div>  amass(1)=28.085500d0</div><div>  outdir = './ph',</div><div>  fildyn='inalsb.dyn',</div><div>  electron_phonon='interpolated',</div><div>  el_ph_sigma=0.005,</div><div>  el_ph_nsigma=10,</div><div>  trans=.true.,</div><div>  ldisp=.true.,</div><div>  nq1=4, nq2=4, nq3=4</div><div> /</div><div><br></div></div><div><br></div><div>Any help will be appreciated. </div><div><br></div><div>Thank you.</div><div><br></div><div>Omololu Akin-Ojo</div><div>Department of Physics, University of Ibadan, Nigeria</div><div>and</div><div>African University of Science and Technology (AUST), Abuja, Nigeria</div><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">***************** Seek GOD! *************</div>
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