The ABINIT Users Mailing List ( CLOSED )

[ysesta00@stud.fme.vutbr.cz]

Dear Abinit users, 
I am doing some computations about Ni-Ti alloys at B2 structure and I have 
little problem with it. My computations have too many iterations (25 - 50 it 
is depending on alat) and predict magnetic moment (not observed 
experimentally). I think, that this number of iterations is too large. I have 
tried to use all three type of pseudopotencials (Troullier-Martins LDA, FHI 
LDA and GGA), but all of them predict mag. moment. Is there someone who has 
experience with such computations? 
Could it be better if I generated my own file with pseudopotential using "The 
OPIUM pseudopotentials generator"? (I haven’t done this before). Actually, 
when I computed pure Ti, using FHI LDA and GGA type pseudopotentials, it 
predicted mag. moment, only Troulier-Martins LDA predicted correct 
nonmagnetic properties. 
Thanks for answer.

This is my input file for Abinit (non-magnetic case):
#---structure_definition--#
acell 3*3.02 Angstrom
andeg 90 90 90
xred           
     0.0 0.0 0.0
     0.5 0.5 0.5
ntypat 2
znucl 22 28
natom 2
typat 1 2
#nsym 1
#symafm -1
#chkprim 0

#---energy_k-point-definition_mixing-energy_...--#
tsmear 0.01
iscf 2
diemix 0.15 #when diemix is higher than 0.2 Abinit dont converge for this case
ecut 800 eV
kptopt 1
ngkpt 15 15 15
nstep 150
toldfe 1.0d-5 eV
#prtdos 2
fband 1.5

#---magnetic_computation--#
occopt 4
#nsppol 2
#nspden 2
#nspinor 1
#nband 1 1
#spinat 0.0 0.0 0.5 0.0 0.0 0.5

#---optimalization_structure--#
#optcell 1
#ionmov 3
#ecutsm 0.5
#ntime 35
#dilatmx 1.1

#---unsorted_definition--#
diemac 1.0d+6