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/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,<br>-- <br>Haowei Peng<br>
Northwestern University<br>Department of Physics & Astronomy<br>2145 Sheridan Rd. <br>Evanston, IL 60208-3112<br>