The ABINIT Users Mailing List ( CLOSED )

[ghada ameereh <ghaddosh@yahoo.com>]

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.




       
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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