[Pw_forum] charge is wrong
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Aug 22 02:12:06 CEST 2006
Dear all,
I would like to add more for the question where there
was mentioned a disagreement between integrated and
expected number of electrons in the system with odd
number of electrons. Before I noticed that in this
case one has to specify occupations='smearing' and
relevant 2 keywords to let the program to deal with a
metallic system.
But, sure, occupations='tetahedra' (without additional
keywords) works fine for both metals and
semiconductors.
Bests,
Eyvaz.
--- Zheng Xiaohong <xzheng2 at ncsu.edu> wrote:
> Thank you very much!! My input file is as follows:
>
>
===========================================================
> &CONTROL
> calculation = "relax",
> prefix = "Au17",
> pseudo_dir =
> "/spin/home/zheng/espresso-3.1.1/pseudo",
> outdir = "/tmp/work/zheng/pwscf/tmp",
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 60.D0,
> nat = 17,
> ntyp = 1,
> ecutwfc = 24.D0,
> ecutrho = 144.D0,
> /
> &ELECTRONS
> conv_thr = 1.D-5,
> mixing_beta = 0.7D0,
> /
> &IONS
> pot_extrapolation = "second_order",
> wfc_extrapolation = "second_order",
> /
> ATOMIC_SPECIES
> Au 197.0 Au.pbe-nd-van.UPF
> ATOMIC_POSITIONS {angstrom}
> Au 4.23819 3.15126 3.98519
> Au 2.79854 4.30837 6.75063
> Au 1.54105 3.26386 4.27488
> Au 4.19307 1.13230 6.09571
> Au 0.48371 0.92178 4.84325
> Au 2.91535 0.57625 3.82944
> Au 2.77156 5.50267 4.15187
> Au 5.54670 0.59657 3.84844
> Au 6.66741 1.86328 7.07452
> Au 4.20412 6.53544 6.69729
> ......
>
> K_POINTS {Gamma}
>
>
======================================================
>
> Do you think this is a bug of this program. Why will
> it stop for odd
> number of electrons? This will not happen in some
> other software, e.g.
> WIEN2K or VASP.
>
> If I do spin-polarized calculation, will it go on?
>
> Xiaohong
>
>
> > On 8/20/06, xzheng2 at ncsu.edu <xzheng2 at ncsu.edu>
> wrote:
> >> Dear all,
> >>
> >> In my calculation,the following error happened:
> >
> > hi,
> >
> > these kind of things usually happen, when you have
> an
> > error in your input (e.g. you didn't do a spin
> polarized calculation
> > with an odd number of electrons). other than that
> there is little
> > else to help you without seeing your input file.
> >
> >>
>
===========================================================
> >> WARNING: integrated charge= 186.30000000,
> expected=
> >> 187.00000000
>
> >>
> >>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >> from electrons : error # 1
> >> charge is wrong
> >>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >> stopping ...
> >>
>
===========================================================
> >>
> >> It stopped here. I am a new user of PWscf. I do
> not know what to do now.
> >> Which parameter should I modify so that the
> calculation will continue,
> >
> >
> > you not only want to get your calculation to
> continue, you want the
> > calculation to produce a _correct result_. note
> that your calculation
> > can finish and still produce a totally bogus
> result. with DFT quite a
> > few things are mathematically correct, so can be
> computed, but still
> > have no physical meaning. so you always have to
> make sure you
> > know what you are doing and double check
> everything.
> >
> > cheers,
> > axel.
> >
> >> please? Thank you very much!
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >
> >
> > --
> >
>
=======================================================================
> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
> http://www.cmm.upenn.edu
> > Center for Molecular Modeling -- University
> of Pennsylvania
> > Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> > tel: 1-215-898-1582, fax: 1-215-573-6233,
> office-tel: 1-215-898-5425
> >
>
=======================================================================
> > If you make something idiot-proof, the universe
> creates a better idiot.
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
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