Hi, all,<br><br>I am running a scf calclation, but it fails several times due to the same reason.<br>However, the relax calculation using similar parameters and input file goes well.<br>the input file looks:<br><br> &control<br>
calculation='scf'<br> restart_mode='from_scratch',<br> nstep=50,<br> pseudo_dir = '/home/haowei/tools/pwscf/<div id=":59" class="ii gt">pseudo/',<br> outdir='./results/'<br>
prefix='pwscf'<br>
etot_conv_thr = 1.0d-5,<br> forc_conv_thr = 1.0d-4,<br> /<br> &system<br> ibrav = 0,<br> celldm(1) = 6.501000,<br> nspin = 1<br> nat = 28,<br> ntyp = 3,<br> ecutwfc = 25,<br>
ecutrho = 200,<br> occupations='smearing', smearing='gauss', degauss=0.001,<br> lda_plus_u=.false. Hubbard_U(1)=1.d-8<br> /<br> &electrons<br> mixing_mode = 'plain'<br>
mixing_beta = 0.3<br> conv_thr = 1.0d-8<br> /<br>.....<br><br>and this is the crash file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 4<br>
from cdiaghg : error # 608<br> diagonalization (ZHEGV*) failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="all"><br>thanks a lot<br><br>Best,</div><br clear="all">
<br>-- <br>Haowei Peng<br>Northwestern University<br>Department of Physics & Astronomy<br>2145 Sheridan Rd. <br>Evanston, IL 60208-3112<br>