This output was generated for this tutorial.
----------------------- START BLM -----------------------
... Reading lattice data
... Generating space group from SPCGRP=R-3M
Space group: R-3m No.:166
Crystal system: trigonal
Bravais system: rhombohedral; hexagonal axes
Generators: I R3Z MY
... Reading site data ... 3 sites, 2 species found
... Reading species data ... species data read for 0 species
... Complete basis for supplied symmetry
SGROUP: 12 symmetry operations from 3 generators
ADDBAS: The basis was enlarged from 3 to 5 sites
The additional sites are:
ATOM=Te POS= 0.0000000 0.0000000 2.5538193
ATOM=Bi POS= 0.0000000 0.0000000 -4.8185270
SYMLAT: Bravais system is rhombohedral with 12 symmetry operations.
SYMCRY: crystal invariant under 12 symmetry operations for tol=1e-5
GROUPG: 0 generator(s) were added to complete the group
FIXPOS: shifted site positions by average 2.49e-14
Lattice vectors : alat = 4.78255 a.u. vol=1141.20 a.u.
Plat Conventional unit cell
1.0000000 0.0000000 4.0154392 1.5000000 -0.8660254 0.0000000
-0.5000000 0.8660254 4.0154392 0.0000000 1.7320508 0.0000000
-0.5000000 -0.8660254 4.0154392 0.0000000 0.0000000 12.0463175
Basis vectors after sorting and shortening:
site spec pos (Cartesian coordinates) pos (multiples of plat)
1 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 Te -0.500000 -0.866025 1.461620 -0.212000 -0.212000 0.788000
3 Te 0.500000 0.866025 -1.461620 0.212000 0.212000 -0.788000
4 Bi 0.500000 0.866025 0.803088 0.400000 0.400000 -0.600000
5 Bi -0.500000 -0.866025 -0.803088 -0.400000 -0.400000 0.600000
... Make sphere radii
pairc, ib= 1: 45 neighbors in range 2.768*alat = 13.24
pairc: 45 pairs total 45 is max cluster size
pairc, ib= 2: 39 neighbors in range 2.768*alat = 13.24
pairc: 39 pairs total 39 is max cluster size
pairc, ib= 3: 39 neighbors in range 2.768*alat = 13.24
pairc: 39 pairs total 39 is max cluster size
pairc, ib= 4: 45 neighbors in range 2.819*alat = 13.48
pairc: 45 pairs total 45 is max cluster size
pairc, ib= 5: 45 neighbors in range 2.819*alat = 13.48
pairc: 45 pairs total 45 is max cluster size
makrm0: initial MT radii from first estat potential maximum
site spec rmt rmt- rmt- rold lock
spec-min
1 1:Te 3.0328 0.1303 0.1954 0.0000
2 1:Te 2.8374 -0.0651 0.0000 0.0000
3 1:Te 2.8374 -0.0651 0.0000 0.0000
4 2:Bi 2.8883 0.0000 0.0000 0.0000
5 2:Bi 2.8883 0.0000 0.0000 0.0000
SCLWSR: vol = 1141.2 a.u.. Initial sphere packing = 44.6% scaled to 43.1%
constr omax1= 0.0 0.0 0.0 % omax2= 0.0 0.0 0.0 %
actual omax1= 0.0 0.0 0.0 % omax2= 0.0 0.0 0.0 %
... Create input file actrl.bi2te3