[Pw_forum] setup error

[ma Yanming]

Dear Stefano,

Thanks for your reply. Actually, I know exactly how to treat the metals in 
the calculation. 
I also aware that Boron is not a real metal so I try to choose occupation 
as "fixed" to avoid that. I never try to run example with Rhom. symmetry. 
So I don't know the correct input.
Now I know the problem is from the odd valence electrons. It seems that the 
correct input should include even number of Borons.

Best Wishes.

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: Stefano de Gironcoli <degironc at sissa.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] setup error
>Date: Fri, 08 Aug 2003 09:22:33 +0200
>
>As the error message states, the system is a metal since nelec=3 is odd
>and it is not possible to use fixed occupations (that is to fully occupy
>the lowest nelec/2 bands).
>You should provide information on how you want to treat Fermi energy
>crossings.
>
>occupations='smearing' or 'tethrahedra' are possible choices,
>occupations='fixed' can only be applied to insulators with a gap.
>
>If you choose the smearing option you need to provide also (in the
>&SYSTEM namelist)
>1) the smearing type:
>smearing='gaussian','methfessel-paxton','marzari-vanderbilt', of
>'fermi-dirac'
>2) the smearing width: degauss= xx in Rydberg energy units.
>If you choose the tetrahedra option you need to use automatically
>generated uniform k-point grids.
>
>Please read information in file pwdocs/INPUT_PW regarding these variables.
>
>Stefano de Gironcoli
>
>ma Yanming wrote:
>
> >
> > Dear Users,
> >
> > I tried to run scf calculation in my Boron case (space group R-3m;
> > a=b=c, alpha=58.02)
> > The following is my input:
> >
> > cat > B.scf.in<< EOF
> > B
> > Rhom
> > &CONTROL
> > calculation='scf', tstress=.t.,tprnfor=.t.,
> > PSEUDO_DIR = '$HOME/yanming/pwwork/pseudo/',
> > outdir = '/scratch/B/B_Rho/',
> > /
> > &SYSTEM
> > ibrav= 5, celldm(1) =9.6, celldm(4)=0.529031,
> > nat= 1, ntyp= 1,
> > occupations='fixed',
> > ecutwfc =30.0,
> > /
> > &ELECTRONS mixing_beta = 0.7,
> > conv_thr = 1.0d-8,
> > /
> > ATOMIC_SPECIES
> > B 10.811 B.pz-vbc.UPF
> > ATOMIC_POSITIONS {crystal}
> > B 0.0 0.0 0.0
> > K_POINTS{automatic}
> > 8 8 8 0 0 0
> > EOF
> >
> > The error message is the following:
> >
> > Writing file pwscf.save from setup : error # 1 the crystal is a metal
> > stopping ...
> > file written
> > from setup : error # 1
> > the crystal is a metal
> > stopping ...
> > %%%%%%%%%%%%%%%%%%%%%%
> > from setup : error # 1 the crystal is a metal
> > %%%%%%%%%%%%%%%%%%%%%%
> > stopping ...
> >
> >
> > Any comments on this error?
> > Thanks in advance.
> >
> > Yanming Ma PhD
> > Steacie Institute for Molecular Sciences,
> > National Research Councils of Canada.
> > 100 Sussex
> > K1A 0R6
> >
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>
>
>
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