The ABINIT Users Mailing List ( CLOSED )

["H.L.Shih" <hlshih@gate.sinica.edu.tw>]

Dear Abinit Users:

Recently I tried to validated my calculation using Abinit and comparing 
with the result carried out from other program. However, I can reproduce 
the same magnetization as found in others. I follow the example shown in 
those Test* directory, and given the same "spinat" for all ions, but the 
final magnetic moment becomes zero. I've noticed that the majority and 
minority spin is the same, that's why I got the zero magnetic moment 
since the initial moment is zero in this system. I tried to give different 
spinat value for two type of ions, i.e. (0 0 2) for type 1 and (0 0 1) for 
type 2, but abinit just skip writing out the magnetic moment this time. 

To save time, I tried with simple BN bulk system (32-atom supercell) but 
fail again. I've tried with other pseudopotential, say LDA-TM, FHI 
as well as HGH but all have the similar result. Though I can have magnetic 
moment closed to the experimental value for bcc iron, but following the 
same scheme, I fail in BN system. Any suggestion.

hereafter my input file for BN:V_B (32-atom supercell):
------------------------------------------------------
ixc 11
#irdwfk 1
## define unit cell
acell 13.59382679 13.59382679 6.79691338
angdeg 90 90 90
# same as rprim matrix
# rprim
 
# define atom and type
natom 31
ntypat 2
typat 15*1 16*2
zatnum 5 7
                          
xred
.0000000000 .0000000000 .0000000000
.0000000000 .2500000000 .5000000000
.2500000000 .0000000000 .5000000000
.2500000000 .2500000000 .0000000000
.0000000000 .5000000000 .0000000000
.0000000000 .7500000000 .5000000000
.2500000000 .5000000000 .5000000000
.2500000000 .7500000000 .0000000000
.5000000000 .0000000000 .0000000000
.5000000000 .2500000000 .5000000000
.7500000000 .2500000000 .0000000000
.5000000000 .5000000000 .0000000000
.5000000000 .7500000000 .5000000000
.7500000000 .5000000000 .5000000000
.7500000000 .7500000000 .0000000000
.1250000000 .1250000000 .2500000000
.3750000000 .3750000000 .2500000000
.3750000000 .1250000000 .7500000000
.1250000000 .3750000000 .7500000000
.1250000000 .6250000000 .2500000000
.3750000000 .8750000000 .2500000000
.3750000000 .6250000000 .7500000000
.1250000000 .8750000000 .7500000000
.6250000000 .1250000000 .2500000000
.8750000000 .3750000000 .2500000000
.8750000000 .1250000000 .7500000000
.6250000000 .3750000000 .7500000000
.6250000000 .6250000000 .2500000000
.8750000000 .8750000000 .2500000000
.8750000000 .6250000000 .7500000000
.6250000000 .8750000000 .7500000000
 
# define basis sets
ecut 50
 
# define k point grid
kptopt 1
 
ngkpt  2 2 2
 
# default values for nshiftk & shiftk
nshiftk 1
#shiftk 0.5 0.5 0.5
shiftk 0. 0. 0.
 
 
# define scf procedure
nstep 100
toldfe 1.0d-6
#tolwfr 1.0d-16
diemac 1.0
diemix 0.5

nstep 100
toldfe 1.0d-6
#tolwfr 1.0d-16
diemac 1.0
diemix 0.5
                                                                              
      
nsppol 2
spinat 0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 2
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
0 0 1
------------------------------------------------------


Thanks in advance.


BR,
J


-- 
---------------------------------
Jason Shih
Academia Sinica Computer Center
No.128, Sec. 2, Academia Rd., 
Nangang District, Taipei City 115,Taiwan (R.O.C.)
Tel: +886-2-27899960
Fax: +886-2-27899949
---------------------------------