[Pw_forum] card K_POINTS{AUTOMATIC} ignored

Rudra Banerjee bnrj.rudra at yahoo.com
Thu Nov 29 08:21:13 CET 2007


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 


More information about the Pw_forum mailing list