forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] magnetic moment

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] magnetic moment
Date: Mon, 20 Aug 2007 08:26:13 +0200
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=k7ltXDOq3Q/MxISJW3XeEliZZcOJRmFJDrHklv0VEDhZX2LXR15oyE/uBpi4+Wa1j2+goYDPh9rBZzfphrNZHP4d8AkM3IqZMsnKl9jiqrzt3iTH+jVBOphq67wqQ0+co16/+U/Ew7EwbFkLV+9IyCg1fYjOmA3liYmWa8k0rB8=

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
>
>
>

--
Pierre-Matthieu Anglade

magnetic moment, ghada ameereh, 08/20/2007
- Re: [abinit-forum] magnetic moment, Anglade Pierre-Matthieu, 08/20/2007
  - Re: [abinit-forum] magnetic moment, ghada ameereh, 08/20/2007
    - Re: [abinit-forum] magnetic moment, Anglade Pierre-Matthieu, 08/20/2007
      - Re: [abinit-forum] magnetic moment, ghada ameereh, 08/21/2007
        
        Re: [abinit-forum] magnetic moment, Anglade Pierre-Matthieu, 08/21/2007
        
        Re: [abinit-forum] magnetic moment, ghada ameereh, 08/22/2007