hanyifeng
Dear all,
Is there any details explain about the command "MM_CrystalAxis_Display( 0, 0, 0)" in Topas with ND data?
From this page
https://community.dur.ac.uk/john.evans/topas_workshop/tutorial_lamno3_magnetic.htm ,it explains “The MM_CrystalAxis_Display will report refined crystal-axis moments in BM along each crystallographic axis (equivalent to Mx, My, Mz in gsas)” But I got this result "MM_CrystalAxis_Display( 0.00000, 9.02307`, 0.00000)" in Topas academic and this result is far away from the results of gsas(My=2.7)
Regards,
Yifeng Han
hanyifeng
Dear john
Here are the command in my inp file. The volume of magnetic phase is as twice as the volume of main_phase. I still can't understand what the "correct (vol^2) scaling" mean. Can you give an example?
Best regard
Yifeng Han.
str
phase_name "main_phase"
a @ 8.293815`
b @ 3.690723`
c @ 8.652366`
al 90.000
be @ 118.58386`
ga 90.000
volume 232.570`
space_group "P2/m"
site Ba1 x 0.0000 y 0.0000 z 0.5000 occ Ba 1
site Ba2 x 0.5000 y 0.0000 z 0.5000 occ Ba 1
site Y1 x xY1 0.24262` y 0.0000 z zY1 1.01472` occ Tb 1
site Co1 x xCo1 0.13660` y yCo1 0.50067` z zCo1 0.25489` occ Co @ 0.5
site Co2 x xCo2 0.60023` y yCo2 0.48916` z zCo2 0.22786` occ Co @ 0.5
site O1 x xO1 0.24839` y 0.5000 z zO1 0.50872` occ O
site O2 x xO2 0.35628` y 0.5000 z zO2 0.19594` occ O
site O3 x xO3 0.81948` y 0.5000 z zO3 0.19442` occ O
site O4 x xO4 0.09527` y 0.0000 z zO4 0.18083` occ O
site O5 x xO5 0.42526` y 0.0000 z zO5 0.89105` occ O 0.5
scale scale_nuclear 0.393824692`
TCHZ_Peak_Type(pku,-0.22602`,pkv, 0.39415`,pkw, -0.14204`,!pkz, 0.0000,pky, 0.25096`,!pkx, 0.0000)
Simple_Axial_Model(axial, 15.93039`)
Phase_Density_g_on_cm3( 7.07010`)
str
phase_name "magnetic"
mag_only_for_mag_sites
a @ 8.298030`
b @ 7.427125`
c @ 7.605219`
al 90
be 90
ga 90
volume 468.713`
mag_space_group 1.1
site Co1 x 0 y 0 z 0.25 occ Co 1 beq 1
mlx 0.00000 mly aaax 1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000, 9.02307`, 0.00000) MM_Cartesian_Display ( 0.00000`, 9.02307`, 0.00000)
site Co2 x 0.5 y 0 z 0.25 occ Co 1 beq 1
mlx 0.00000 mly aaay=-aaax;: -1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000,-9.02307`,0.00000)
site Co3 x 0 y 0.5 z 0.25 occ Co 1 beq 1
mlx 0.00000 mly aaay=-aaax;: -1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000,-9.02307`, 0.00000)
site Co4 x 0.5 y 0.5 z 0.25 occ Co 1 beq 1
mlx 0.00000 mly aaax 1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000, 9.02307`, 0.00000)
site Co5 x 0 y 0 z 0.75 occ Co 1 beq 1
mlx 0.00000 mly aaay=-aaax;: -1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000,-9.02307`, 0.00000)
site Co6 x 0.5 y 0 z 0.75 occ Co 1 beq 1
mlx 0.00000 mly aaax 1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000, 9.02307`, 0.00000)
site Co7 x 0 y 0.5 z 0.75 occ Co 1 beq 1
mlx 0.00000 mly aaax 1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000, 9.02307`, 0.00000)
site Co8 x 0.5 y 0.5 z 0.75 occ Co 1 beq 1
mlx 0.00000 mly aaay=-aaax;: -1.21488` mlz 0.00000 MM_CrystalAxis_Display( 0.00000,-9.02307`, 0.00000)
scale @ 0.0165879795`
r_bragg 2.10580889
CS_L(@, 42.96050`)