On Apr 28, 2008, at 2:17 PM, Paolo Giannozzi wrote: > Zheng Bing wrote: > >> The input is as following: >> ---------------------------------------- >> &control >> calculation='scf', pseudo_dir = '$pseudi', outdir='$workdir', >> prefix='bmo_4.2', disk_io='high', verbosity='high',/ >> &system >> ibrav=0,celldm(1)=7.3894,nat=5,ntyp=3,nbnd=30,ecutwfc=35.0, >> ecutrho=350.0,occupations='smearing',smearing='gaussian', >> degauss=0.01, starting_magnetization(2)=1.0, >> constrained_magnetization='atomic', >> lambda=1.0, nspin=2, >> &electrons > > there must be a missing line here > >> conv_thr = 1.0d-2 > > too small for meaningful results
you mean "too large", Paolo, don't you? SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080428/606c9bfa/attachment-0001.htm
