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Re: [abinit-forum] magnetic properties


Chronological Thread 
  • From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
  • To: Forum abinit <forum@abinit.org>
  • Subject: Re: [abinit-forum] magnetic properties
  • Date: Mon, 13 Aug 2007 13:25:29 +0200
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?



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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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 198
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
toldfe 1.00000000E-05 Hartree
typat 1 1 1 1 2 2 2 2
wtk 0.01563 0.04688 0.04688 0.04688 0.04688 0.04688
0.04688 0.04688 0.04688 0.04688 0.04688 0.04688
0.04688 0.01563 0.04688 0.04688 0.04688 0.04688
0.04688 0.04688 0.01563 0.04688 0.04688 0.01563
xangst 6.0318855014E-01 6.0318855014E-01 6.0318855014E-01
2.8130790891E+00 1.6067019888E+00 -6.0318855014E-01
-6.0318855014E-01 2.8130790891E+00 1.6067019888E+00
1.6067019888E+00 -6.0318855014E-01 2.8130790891E+00
3.7169865642E+00 3.7169865642E+00 3.7169865642E+00
5.9268771033E+00 -1.5070960253E+00 -3.7169865642E+00
-3.7169865642E+00 5.9268771033E+00 -1.5070960253E+00
-1.5070960253E+00 -3.7169865642E+00 5.9268771033E+00
xcart 1.1398611615E+00 1.1398611615E+00 1.1398611615E+00
5.3159490463E+00 3.0362267233E+00 -1.1398611615E+00
-1.1398611615E+00 5.3159490463E+00 3.0362267233E+00
3.0362267233E+00 -1.1398611615E+00 5.3159490463E+00
7.0240866167E+00 7.0240866167E+00 7.0240866167E+00
1.1200174502E+01 -2.8479987319E+00 -7.0240866167E+00
-7.0240866167E+00 1.1200174502E+01 -2.8479987319E+00
-2.8479987319E+00 -7.0240866167E+00 1.1200174502E+01
xred 1.3647475735E-01 1.3647475735E-01 1.3647475735E-01
6.3647475735E-01 3.6352524265E-01 -1.3647475735E-01
-1.3647475735E-01 6.3647475735E-01 3.6352524265E-01
3.6352524265E-01 -1.3647475735E-01 6.3647475735E-01
8.4098884057E-01 8.4098884057E-01 8.4098884057E-01
1.3409888406E+00 -3.4098884057E-01 -8.4098884057E-01
-8.4098884057E-01 1.3409888406E+00 -3.4098884057E-01
-3.4098884057E-01 -8.4098884057E-01 1.3409888406E+00
znucl 26.00000 14.00000



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