<span style="font-family:tahoma,sans-serif">Dear QE users,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">i've done bands calculation,when i check my output on every kpoint there's this message after computation</span>,<br>
<span style="font-family:tahoma,sans-serif">that implies a significant number of eigenvalues in the c_bands have not converged</span>.<br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> Computing kpt #: 9</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> c_bands: 4 eigenvalues not converged</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> total cpu time spent up to now is 6412.1 secs</span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> Computing kpt #: 10</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> c_bands: 4 eigenvalues not converged</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> total cpu time spent up to now is 7113.1 secs</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">this is almost repetitive almost for every kpoint </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">when i do the plotband.x ,i can't get the bands since theres an error message</span><br style="font-family:tahoma,sans-serif"><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Reading 72 bands at 73 k-points</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Error reading k-point # 1</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">then it stops.</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">part of my input looks like:</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">&CONTROL</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> restart_mode='from_scratch',</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> calculation='bands',</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> outdir='./',</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> pseudo_dir='/home/mikeat/Applications/espresso-4.3.2/pseudo/',</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> prefix = 'SnOru_exc1',</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> tstress = .t.,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> tprnfor = .t.,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> etot_conv_thr = 1.d-5,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> forc_conv_thr = 1.d-4</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> verbosity = 'high'</span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">/</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">&SYSTEM</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> ibrav=6, </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> celldm(1)= 53.7129,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> celldm(3)=0.2242,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> nat= 53, ntyp= 2,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> nbnd=72,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> ecutwfc =30,ecutrho = 280,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> occupations='smearing', smearing='Gaussian', degauss=0.005</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">/</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">&ELECTRONS</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> diagonalization = 'david'</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> mixing_mode = 'local-TF',</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> mixing_beta = 0.3,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> conv_thr = 1.0e-8,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">/</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">ATOMIC_SPECIES</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> Sn 50.011 Sn.pw91-n-van.UPF </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> O 15.9994 O.pw91-van_ak.UPF </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">ATOMIC_POSITIONS {bohr} </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">please i've been unable to i dentify why eigenvalues in the C_bands do not converge and could this be reason why i get the error in <br>reading the k-points and how can i correct this?</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">please assist</span><br clear="all"><br>-- <br>VICTOR KIRUI MENG'WA,<br>POST GRADUATE STUDENT,<br>CHEPKOILEL UNIVERSITY COLLEGE,<br>DEPARTMENT OF PHYSICS,<br>COMPUTATIONAL PHYSICS GROUP,<br>
P.O BOX 1125,<br>ELDORET, KENYA<br><br>