Hi, all, I am running a scf calclation, but it fails several times due to the same reason. However, the relax calculation using similar parameters and input file goes well. the input file looks:
&control calculation='scf' restart_mode='from_scratch', nstep=50, pseudo_dir = '/home/haowei/tools/pwscf/pseudo/', outdir='./results/' prefix='pwscf' etot_conv_thr = 1.0d-5, forc_conv_thr = 1.0d-4, / &system ibrav = 0, celldm(1) = 6.501000, nspin = 1 nat = 28, ntyp = 3, ecutwfc = 25, ecutrho = 200, occupations='smearing', smearing='gauss', degauss=0.001, lda_plus_u=.false. Hubbard_U(1)=1.d-8 / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-8 / ..... and this is the crash file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 4 from cdiaghg : error # 608 diagonalization (ZHEGV*) failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% thanks a lot Best, -- Haowei Peng Northwestern University Department of Physics & Astronomy 2145 Sheridan Rd. Evanston, IL 60208-3112 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090917/a36f0026/attachment.htm