dear Pw Users, i am do a "relax" with the given input: &control calculation='relax' pseudo_dir = '../../pseudo/', restart_mode = 'from_scratch' , outdir='.' title='Relax Water Hexamer Prism Structure' prefix='prism' tprnfor=.true., tstress=.true. nstep=100, / &system ibrav= 1, celldm(1) = 24., nat=18, ntyp= 2, ecutwfc = 60.0, ecutrho = 180.0 , nbnd= 52, xc_type = 'BLYP', / &electrons conv_thr = 1.d-3 / &ions ion_dynamics = 'bfgs' , upscale = 30.D0 , trust_radius_max = 5.0D-1 , trust_radius_min = 1.0D-10 , / ATOMIC_SPECIES O 16.0d0 O.BLYP.UPF H 1.0d0 H.fpmd.UPF ATOMIC_POSITIONS (bohr) O 0.275792E+01 -0.730311E+00 0.252973E+01 O 0.149999E+01 0.382366E+01 -0.402203E-01 O 0.305094E+01 -0.952937E+00 -0.267495E+01 O -0.345006E+01 0.235966E+01 -0.229934E-01 O -0.223541E+01 -0.243871E+01 -0.249855E+01 O -0.195463E+01 -0.219370E+01 0.272776E+01 H 0.953867E+00 -0.139641E+01 0.281176E+01 H 0.378173E+01 -0.130792E+01 0.394426E+01 H 0.212944E+01 0.264076E+01 0.126480E+01 H 0.216319E+01 0.305856E+01 -0.159340E+01 H 0.443203E+01 -0.181788E+01 -0.353014E+01 H 0.333225E+01 -0.120205E+01 -0.830040E+00 H -0.171332E+01 0.312962E+01 -0.587749E-01 H -0.463156E+01 0.376262E+01 -0.166814E+00 H -0.449834E+00 -0.210109E+01 -0.292679E+01 H -0.296092E+01 -0.736778E+00 -0..228072E+01 H -0.210758E+01 -0.276432E+01 0.926993E+00 H -0.286875E+01 -0.575556E+00 0.265126E+01 K_POINTS{automatic} 5 5 5 0 0 0
its giving a warnning: Warning: card K_POINTS{AUTOMATIC} ignored Warning: card 5 5 5 0 0 0 ignored WARNING: atomic wfc # 1 for atom type 2 has zero norm gamma-point specific algorithms are used can anybody pl. tell me whats wrong and why it is ignored? -- Rudra Have a Nice Time http://www.bose.res.in/~rudra Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html Get the freedom to save as many mails as you wish. To know how, go to http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071129/3df1c050/attachment.htm