Indice
cd ~/ipython/musa2
# three muon sites, A B C in La2CuO4 T', we guess that A B C analogue sites exist in La4Ni3O8, same structure
VESTA muon_positions_exact-distance.vesta # to gather the muon site relation to O in the same layer
# in the VESTA file sites are
29 H 0.458 0.25 0.25 bound to 23 O11 0.25 0.25 0.25 distance 1.1791 A
30 H 0.391 0.2 0 bound to 13 O1 0.25 0.25 0 distance 1.2539 A
31 H 0.25 0.25 0.15 bound to 23 O11 distance 0.8482 A
# this is a sqrt(2)xsqrt(2)x1 cell
Loaded the unit cell of La4Ni3O8 from cif
identified one O equivalent to O11 above: O37 in the La2O2 layer 0 0.5 0.25 # this is a 1x1x1 cell
H1 equiv atom 29 is 0.2104 0.7104 0.25 in LNO cell
H3 equiv atom 20 is .107 .799 0.1261
also .107 .799 0
H2 equiv atom 31 is 0 0.5 0.2174
Now reproduce these sites in the supercell with cell coordinates n/3 m/3
then
python2 musa.py # make sure to launch in the directory where new musa2 is
load_xsf file with supercell
mo set pv 0 0 0
mo set fc Ni
# paste SDW spin structure from file magorderLa4Ni3O8.txt
supercell build 7 7 3 mo
muon position x y z
supercell addmuon
clfc dipolar rass 2.604 3 3 1 0 0 1 8 # radius nx ny nz ax ay az m
# supercell nx x ny x nz, rotate moment around ax ay az with m steps betewwn 0 and 360
Indice
