Skip to Content.
Sympa Menu

forum - Re: [abinit-forum] magnetic moment

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] magnetic moment


Chronological Thread 
  • From: ghada ameereh <ghaddosh@yahoo.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] magnetic moment
  • Date: Mon, 20 Aug 2007 09:13:10 -0700 (PDT)
  • Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=X-YMail-OSG:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding:Message-ID; b=NtNiIfATe/1D9dGI/bIr0rIHYOryB0YQo56gD1ekx38hqSnGyoJMHEn9BcxEiZrvXyDMdkJKHXb3wO+IKfgYw3onHGuQOy/50wlY0GqZlLU/KGrt3AGRThoTyO/4JQ7y7MhaVYmoHZiTSa9VpGZfhu12zoYTu+jOp1qk0+NLZy4=;
thank you .but when i put nsppol =2 that means that
nspden is already =2 (isn't it)?.so there is another
something missing idon't know it.
--- Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

> Hello,
>
> Corect me if I mistake but, It seems that you forgot
> setting "npsden
> 2". Is it a copy/past error or something missing in
> your input file ?
> It looks like you have set everything in your
> calculation except the
> room for two spin channels ?
>
> regards
>
> PMA
>
> On 8/19/07, ghada ameereh <ghaddosh@yahoo.com>
> wrote:
> > Dear abinitors:
> > i attend to calculate magnetic moment for Fe and
> Ge
> > atoms in ferromagnetic FeGe .but i obtained (spin
> =0 )
> > for Fe atom and Si atom .the out put and input are
> > attached within this e-mail .
> > is it correct for fermi energy to be zero in the
> > FeGefDOSxo_DS2_DOS_AT0001 file (this file for Fe
> atom.
> >
> >
> >
> >
> >
> >
>
____________________________________________________________________________________
> > Be a better Globetrotter. Get better travel
> answers from someone who knows. Yahoo! Answers -
> Check it out.
> >
>
http://answers.yahoo.com/dir/?link=list&sid=396545469
> > # FeGef (ferro)
> > # This is the simplest fcc structure compatible
> with a X point spiral
> >
> >
> >
> > ndtset 3
> > prtkpt 1
> > getden -1
> > #data for each data set: how to get densities of
> state
> > iscf1 5 iscf2 -2 iscf3 -2
> > ngkpt1 8 8 8 ngkpt2 4 4 4 ngkpt3 4 4 4
> > prtdos1 1 prtdos2 3 prtdos3 3
> > natsph2 1 natsph3 1
> > iatsph2 1 iatsph3 5
> > ratsph2 2.7 ratsph3 3.352
> > #Common data
> > kptopt 1
> > prtden 1
> > spinat 0 0 4
> > 0 0 4
> > 0 0 4
> > 0 0 4
> > 0 0 2
> > 0 0 2
> > 0 0 2
> > 0 0 2
> > tolwfr 1.0d-7
> > acell 8.4979534938E+00 8.4978786503E+00
> 8.4982405597E+00 Bohr
> > ecut 50.0
> > natom 8
> > nband 40
> > nshiftk 1
> > nsppol 2
> > nstep 2000
> > ntypat 2
> > occopt 3
> > rprim 1 0 0
> > 0 1 0
> > 0 0 1
> >
> > #shiftk 0.5 0.5 0.5
> > tsmear 0.01
> > typat 1 1 1 1 2 2 2 2
> > xred 3.6558437171E-01 3.6558234293E-01
> 3.6559472492E-01
> > -3.6558437171E-01 8.6558234293E-01
> 1.3440527508E-01
> > 1.3441562829E-01 -3.6558234293E-01
> 8.6559472492E-01
> > 8.6558437171E-01 1.3441765707E-01
> -3.6559472492E-01
> > -3.3943223276E-01 -3.3943190475E-01
> -3.3943246311E-01
> > 3.3943223276E-01 1.6056809525E-01
> 8.3943246311E-01
> > 8.3943223276E-01 3.3943190475E-01
> 1.6056753689E-01
> > 1.6056776724E-01 8.3943190475E-01
> 3.3943246311E-01
> > znucl 26 32
> >
> > ../FeGefDOS.in
> > FeGefDOSx.out
> > FeGefDOSxi
> > FeGefDOSxo
> > FeGefDOSx
> > ../../Psps_for_tests/26fe.pspnc
> > ../../Psps_for_tests/32ge.Pspnc
> >
> > ABINIT package : DOS file
> >
> > nsppol = 2, nkpt = 8, nband(1)= 40
> > Tetrahedron method
> > For identification : eigen(1:3)= -0.576 -0.430
> -0.402
> >
> > Fermi energy : 0.00000000
> >
> > The local DOS (in electrons/Hartree for one
> atomic sphere)
> > and integrated local DOS (in electrons for one
> atomic sphere) are computed.
> > at 18001 energies (in Hartree) covering the
> interval
> > between -0.6000 and 0.3000 Hartree by steps
> of 0.00005 Hartree.
> >
> > Spin-up DOS
> > Local DOS (columns 3-7) and integrated local DOS
> (columns 8-12),
> > for atom number iat= 1 iatom= 1
> > inside sphere of radius ratsph= 2.700000E+00
> Bohr.
> >
> > index energy(Ha) l=0 l=1 l=2 l=3
> l=4 (integral=>) l=0 l=1 l=2 l=3
> l=4
> > 0 -0.60000 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 1 -0.59995 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 2 -0.59990 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 3 -0.59985 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 4 -0.59980 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 5 -0.59975 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 6 -0.59970 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 7 -0.59965 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 8 -0.59960 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 9 -0.59955 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 10 -0.59950 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 11 -0.59945 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 12 -0.59940 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 13 -0.59935 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 14 -0.59930 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 15 -0.59925 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 16 -0.59920 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 17 -0.59915 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 18 -0.59910 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 19 -0.59905 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
> > 20 -0.59900 0.0000 0.0000 0.0000
> 0.0000 0.0000 0.00 0.00 0.00
> 0.00 0.00
>
=== message truncated ===




____________________________________________________________________________________
Need a vacation? Get great deals
to amazing places on Yahoo! Travel.
http://travel.yahoo.com/

Archive powered by MHonArc 2.6.16.

Top of Page