# SpinWave input file S. Petit LLB <http://www-llb.cea.fr/logicielsllb/SpinWave/SW.html>
# use: sqw_spinwave('MnFe4Si3.txt')           to build the 4D model
#      sqw_spinwave('MnFe4Si3.txt', 'powder') to build the 2D model
# -------------------------------------------
# MnFe4Si3 from N. Biniskos (ILL) Sept 2018
#
# definition of the magnetic unit cell [Angs and deg]
#
AX  = (%AA=6.80592)
AY  = (%BB=6.80592)
AZ  = (%CC=4.71383)
ALFA= 90.0
BETA= 90.0
GAMA= 120.0
#                                                                                                                              
# ------------------------------------------- 
# position of the spins
# NOM=name of the spin, SD2 = spin 1/2 !!
# (X,Y,Z)    location of magnetic atom in reduced coordinates [0-1]
# (SX,SY,SZ) or (PHI,THETA) initial guess of the spin directions
# (CX,CY,CZ) CEF axis, B20 = stevens coefficient, describing the anisotropy
#
I= 1,NOM=S1, X= 0.23556  ,Y= 0.00000  ,Z=0.75    ,PHI=120, THETA=90,  CZ= 1, B20=0.1
I= 2,NOM=S1, X= 0.00000  ,Y= 0.23556  ,Z=0.75    ,PHI=120, THETA=90 , CZ= 1, B20=0.1
I= 3,NOM=S1, X= 0.76444  ,Y= 0.76444  ,Z=0.75    ,PHI=120, THETA=90 , CZ= 1, B20=0.1
#
I= 4,NOM=S1, X= 0.76444  ,Y= 0.00000  ,Z=0.25    ,PHI=120, THETA=90 , CZ= 1, B20=0.1
I= 5,NOM=S1, X= 0.00000  ,Y= 0.76444  ,Z=0.25    ,PHI=120, THETA=90 , CZ= 1, B20=0.1
I= 6,NOM=S1, X= 0.23556  ,Y= 0.23556  ,Z=0.25    ,PHI=120, THETA=90 , CZ= 1, B20=0.1
#
# -------------------------------------------
# couplings (anisotropic in that case but diagonal)
#
I1=1 ,I2=5 ,  J1=-18 ,D1=2.9
I1=2 ,I2=6 ,  J1=-18 ,D1=2.9
I1=3 ,I2=4 ,  J1=-18 ,D1=2.9
#
I1=1 ,I2=6 ,  J1=-18 ,D1=2.9
I1=2 ,I2=4 ,  J1=-18 ,D1=2.9
I1=3 ,I2=5 ,  J1=-18 ,D1=2.9
#
I1=1 ,I2=4 ,  J1=0 ,D1=4, J2=-4 , D2=4.4
I1=2 ,I2=5 ,  J1=0 ,D1=4, J2=-4 , D2=4.4
I1=3 ,I2=6 ,  J1=0 ,D1=4, J2=-4 , D2=4.4
#
# -------------------------------------------
# calculation
#
FFORM
# method, with REG a regularization term (should be small compared to J)
CALC=2,REG1=0.05,REG2=0.05,REG3=0.05
# SIG=energy width [meV] for instrumental broadening
SIG=(%Gamma,1)
#
# MF iterations to find the stable structure
MF,NITER=100
# -------------------------------------------
# definition of the scan
#
Q0X=0.00,Q0Y=0.00,Q0Z=0.00
DQX=0.0125,DQY=0.0,DQZ=0.00
NP=1001
# WMAX= max energy, NW number of energy points
WMAX=20,NW=200
#
# name of the output file
FICH=F_out.txt