[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
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