<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">dear Pw Users,<br>i am do a "relax" with the given input:<br><font size="2"><span style="color: rgb(115, 115, 115);">&control</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> calculation='relax'</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> pseudo_dir = '../../pseudo/',</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> restart_mode = 'from_scratch' ,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> outdir='.'</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> title='Relax Water Hexamer Prism Structure'</span><br
style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> prefix='prism'</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> tprnfor=.true.,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> tstress=.true.</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> nstep=100,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> /</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> &system</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> ibrav= 1,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> celldm(1) = 24.,</span><br style="color: rgb(115, 115, 115);"><span
style="color: rgb(115, 115, 115);"> nat=18,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> ntyp= 2,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> ecutwfc = 60.0,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> ecutrho = 180.0 ,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> nbnd= 52,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> xc_type = 'BLYP',</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> /</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> &electrons</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> conv_thr
= 1.d-3</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> /</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> &ions</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> ion_dynamics = 'bfgs' ,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> upscale = 30.D0 ,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> trust_radius_max = 5.0D-1 ,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> trust_radius_min = 1.0D-10 ,</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> /</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);">ATOMIC_SPECIES</span><br style="color: rgb(115, 115, 115);"><span style="color:
rgb(115, 115, 115);"> O 16.0d0 O.BLYP.UPF</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H 1.0d0 H.fpmd.UPF</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);">ATOMIC_POSITIONS (bohr)</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> O 0.275792E+01 -0.730311E+00 0.252973E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> O 0.149999E+01 0.382366E+01 -0.402203E-01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> O 0.305094E+01 -0.952937E+00 -0.267495E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> O -0.345006E+01 0.235966E+01 -0.229934E-01</span><br style="color: rgb(115, 115, 115);"><span style="color:
rgb(115, 115, 115);"> O -0.223541E+01 -0.243871E+01 -0.249855E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> O -0.195463E+01 -0.219370E+01 0.272776E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H 0.953867E+00 -0.139641E+01 0.281176E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H 0.378173E+01 -0.130792E+01 0.394426E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H 0.212944E+01 0.264076E+01 0.126480E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H 0.216319E+01 0.305856E+01 -0.159340E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115,
115);"> H 0.443203E+01 -0.181788E+01 -0.353014E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H 0.333225E+01 -0.120205E+01 -0.830040E+00</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H -0.171332E+01 0.312962E+01 -0.587749E-01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H -0.463156E+01 0.376262E+01 -0.166814E+00</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H -0.449834E+00 -0.210109E+01 -0.292679E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H -0.296092E+01 -0.736778E+00 -0.228072E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H -0.210758E+01
-0.276432E+01 0.926993E+00</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);"> H -0.286875E+01 -0.575556E+00 0.265126E+01</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);">K_POINTS{automatic}</span><br style="color: rgb(115, 115, 115);"><span style="color: rgb(115, 115, 115);">5 5 5 0 0 0</span><br></font><br>its giving a warnning:<br><span style="color: rgb(139, 139, 139);">Warning: card K_POINTS{AUTOMATIC} ignored</span><br style="color: rgb(139, 139, 139);"><span style="color: rgb(139, 139, 139);">Warning: card 5 5 5 0 0 0 ignored</span><br style="color: rgb(139, 139, 139);"><span style="color: rgb(139, 139, 139);"> WARNING: atomic wfc # 1 for atom type 2 has zero norm</span><br style="color: rgb(139, 139, 139);"><span style="color: rgb(139, 139, 139);"> gamma-point specific algorithms are
used</span><br><br>can anybody pl. tell me whats wrong and why it is ignored?<br><div> </div>-- <br>Rudra<br>Have a Nice Time<br><span><a target="_blank" href="http://www.bose.res.in/%7Erudra">http://www.bose.res.in/~rudra</a></span><br>Please, if possible, don't send me MS Word or PowerPoint attachments <br><span>Why?See: <a target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><br><br></div></div><br>
<!--4--><hr size=1></hr> Forgot the famous last words? Access your message archive online. <a href="http://in.rd.yahoo.com/tagline_webmessenger_4/*http://in.messenger.yahoo.com/webmessengerpromo.php">Click here.</a></body></html>