The ABINIT Users Mailing List ( CLOSED )

["Luis Díaz" <ledssiul@gmail.com>]

Dear ghada,

just in case, sorry

~>.../abinit-5.*.*/doc/theory/1WF.pdf

Luis

On 8/14/07, Luis Díaz <ledssiul@gmail.com> wrote:

Dear ghada,

You can also take a look in the -Representation and conversion of one wavefunction- abinit documentation, available in

~>.../abinit-5.*.*/doc/theory1WF.pdf

Luis

On 8/14/07, Anglade Pierre-Matthieu < anglade@gmail.com> wrote:

Hi,

With nsppol=2 you must have nspden=2 otherwise there is no place for your two component of spin.
Nsppol=2 is then complementary to nspden=2 not a replacement.
regards

PMA

On 8/14/07, ghada ameereh <ghaddosh@yahoo.com> wrote:

Dear sir:
can i use  nsppol =2 instead of nspden to obtain spin
poplarized .
--- Xavier Gonze <gonze@pcpm.ucl.ac.be > wrote:

> Dear Ghada Ameereh,
>
> You forgot to define nspden ... Default value is
> nspden=1,
> so non-spin-polarized (neither ferro nor antiferro).
>
> Xavier
>
> NB : Please, in the future, do NOT include your full
> output file.
> This is much too long. Include your full INPUT file,
> and relevant sections of your output file.
>
>
> On 13 Aug 2007, at 12:54, ghada ameereh wrote:
> > Dear abinitors:
> > i attend to calculate the magnetic properties for
> FeSi
> > -(this system is anti-ferromagnetic)-so i take two
> > cases for that ;ferro-magnetic and
> antiferromagnetic
> > .but when i do relaxation for these two cases i
> > obtained  (almost) the same results for total
> energy
> > .is this correct?how can i make sure that the spin
> is
> > efficient in ferromagnetic case?;how can i fixed
> the
> > spin?.
> >   etotal   -1.1785964718E+02 hartree for
> ferromagnetic
> >  etotal   -1.1785964099E+02 hartree for anti
> > ferromagnetic state.
> > comparing these two values for Etot (in relaxation
> > files) means that the ferromagnetic state is more
> > stable ,which is not correct .so whats the
> problem?
> >
> >
> >
> >
>
______________________________________________________________________
>
> > ______________
> > Looking for a deal? Find great prices on flights
> and hotels with
> > Yahoo! FareChase.
> > http://farechase.yahoo.com/
> >  Version 4.6.3  of ABINIT
> >  (sequential version, prepared for a P6/Linux
> computer)
> >
> >  Copyright (C) 1998-2005 ABINIT group .
> >  ABINIT comes with ABSOLUTELY NO WARRANTY.
> >  It is free software, and you are welcome to
> redistribute it
> >  under certain conditions (GNU General Public
> License,
> >  see ~ABINIT/Infos/copyright or
> http://www.gnu.org/copyleft/gpl.txt).
> >
> >  ABINIT is a project of the Universite Catholique
> de Louvain,
> >  Corning Inc. and other collaborators, see
> ~ABINIT/Infos/contributors.
> >  Please read ~ABINIT/Infos/acknowledgments.html
> for suggested
> >  acknowledgments of the ABINIT effort.
> >  For more information, see http://www.abinit.org .
> >
> >  Starting date : Sun 29 Jul 2007.
> >
> > - input  file    -> ../FeSifrelax.in
> > - output file    -> FeSiefrelaxx.out
> > - root for input  files -> FeSiefrelaxxi
> > - root for output files -> FeSiefrelaxxo
> >
> >
> >  Symmetries : space group P2_1 3 (#198); Bravais
> cP (primitive cubic)
> >
>
======================================================================
>
> > ==========
> >  Values of the parameters that define the memory
> need of the
> > present run
> >    intxc =         0  ionmov =         3    iscf =
>         5
> > ixc =         1
> >   lmnmax =         2   lnmax =         2   mband =
>        40
> > mffmem =         1
> > P  mgfft =        60   mkmem =        24 mpssoang=
>         3
> > mpw =     13128
> >   mqgrid =      1201   natom =         8    nfft =
>    216000
> > nkpt =        24
> >   nloalg =         4  nspden =         1 nspinor =
>         1
> > nsppol =         1
> >     nsym =        12  n1xccc =      2501  ntypat =
>         2
> > occopt =         1
> >
>
======================================================================
>
> > ==========
> > P This job should need less than
>   246.089 Mbytes
> > of memory.
> >   Rough estimation (10% accuracy) of disk space
> for files :
> >   WF disk file :     192.307 Mbytes ; DEN or POT
> disk file :
> > 1.650 Mbytes.
> >
>
======================================================================
>
> > ==========
> >
> >  -outvars: echo values of preprocessed input
> variables --------
> >      acell    8.3521757696E+00  8.3521757696E+00
> 8.3521757696E+00
> > Bohr
> >        amu    5.58470000E+01  2.80855000E+01
> >     diemac    1.20000000E+01
> >    dilatmx    1.10000000E+00
> >       ecut    5.00000000E+01 Hartree
> >     ecutsm    5.00000000E-01 Hartree
> >     ionmov         3
> >        kpt    6.25000000E-02   6.25000000E-02
> 6.25000000E-02
> >               1.87500000E-01  6.25000000E-02
> 6.25000000E-02
> >               3.12500000E-01  6.25000000E-02
> 6.25000000E-02
> >               4.37500000E-01   6.25000000E-02
> 6.25000000E-02
> >               1.87500000E-01  1.87500000E-01
> 6.25000000E-02
> >               3.12500000E-01  1.87500000E-01
> 6.25000000E-02
> >               4.37500000E-01  1.87500000E-01
> 6.25000000E-02
> >               1.87500000E-01  3.12500000E-01
> 6.25000000E-02
> >               3.12500000E-01  3.12500000E-01
> 6.25000000E-02
> >               4.37500000E-01  3.12500000E-01
> 6.25000000E-02
> >               1.87500000E-01  4.37500000E-01
> 6.25000000E-02
> >               3.12500000E-01  4.37500000E-01
> 6.25000000E-02
> >               4.37500000E-01  4.37500000E-01
> 6.25000000E-02
> >               1.87500000E-01  1.87500000E-01
> 1.87500000E-01
> >               3.12500000E-01  1.87500000E-01
> 1.87500000E-01
> >               4.37500000E-01  1.87500000E-01
> 1.87500000E-01
> >               3.12500000E-01  3.12500000E-01
> 1.87500000E-01
> >               4.37500000E-01  3.12500000E-01
> 1.87500000E-01
> >               3.12500000E-01  4.37500000E-01
> 1.87500000E-01
> >               4.37500000E-01  4.37500000E-01
> 1.87500000E-01
> >               3.12500000E-01  3.12500000E-01
> 3.12500000E-01
> >               4.37500000E-01  3.12500000E-01
> 3.12500000E-01
> >               4.37500000E-01  4.37500000E-01
> 3.12500000E-01
> >               4.37500000E-01  4.37500000E-01
> 4.37500000E-01
> >    kptrlen     6.68174062E+01
> >     kptopt         1
> >   kptrlatt    8  0  0   0  8  0   0  0  8
> > P    mkmem        24
> >      natom         8
> >      nband        40
> >      ngfft        60      60      60
> >       nkpt        24
> >      nstep      1000
> >       nsym        12
> >      ntime       200
> >     ntypat         2
> >        occ    2.000000  2.000000  2.000000
> 2.000000  2.000000
> > 2.000000
> >               2.000000  2.000000  2.000000
> 2.000000  2.000000
> > 2.000000
> >               2.000000  2.000000  2.000000
> 2.000000   2.000000
>
=== message truncated ===



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