----------------------- START LMCHK ----------------------- rdctrl: reset global max nl from 5 to 4 LMCHK: nbas = 5 nspec = 2 vn 7.11 verb 31 special pot: XC:BH auto: Pfloat:LDA Autoread: none Plat Qlat 1.000000 0.000000 4.015439 0.666667 0.000000 0.083013 -0.500000 0.866025 4.015439 -0.333333 0.577350 0.083013 -0.500000 -0.866025 4.015439 -0.333333 -0.577350 0.083013 alat = 4.782549 Cell vol = 1141.203839 LATTC: as= 2.000 tol=1.00E-08 alat= 4.78255 awald= 0.191 r1= 5.954 nkd= 91 q1= 1.470 nkg= 143 SGROUP: 1 symmetry operations from 0 generators SYMLAT: Bravais system is rhombohedral with 12 symmetry operations. SYMCRY: crystal invariant under 12 symmetry operations for tol=1e-5 GROUPG: the following are sufficient to generate the space group: i*r3z r2(sqrt(3)/2,1/2,0) i*r3z r2(sqrt(3)/2,1/2,0) MKSYM: found 12 space group operations ... includes inversion SPLCLS: 2 species split into 3 classes Species Class Sites... Te 1:Te 1 3:Te2 2 3 Use default rmaxs = 10.236 a.u. = 2.7*avw = 2.14*alat Site Spec Rmax Hcr Position 1 1 Te 2.870279 2.009195 0.00000 0.00000 0.00000 2 3 Te2 2.870279 2.009195 -0.50000 -0.86603 1.46162 3 3 Te2 2.870279 2.009195 0.50000 0.86603 -1.46162 4 2 Bi 2.856141 1.999299 0.50000 0.86603 0.80309 5 2 Bi 2.856141 1.999299 -0.50000 -0.86603 -0.80309 Cell volume= 1141.20384 Sum of sphere volumes= 492.34441 (0.43143) ib jb cl1 cl2 Pos(jb)-Pos(ib) Dist sumrs Ovlp % summt Ovlp % 1 4 Te Bi 2.391 -4.142 3.841 6.134 5.726 -0.41 -6.6 4.008 -2.13 -34.7 1 5 Te Bi -2.391 -4.142 -3.841 6.134 5.726 -0.41 -6.6 4.008 -2.13 -34.7 2 4 Te2 Bi -2.391 -4.142 -3.149 5.726 5.726 0.00 0.0* 4.008 -1.72 -30.0 3 5 Te2 Bi 2.391 -4.142 3.149 5.726 5.726 0.00 0.0* 4.008 -1.72 -30.0 OVMIN, 107 pairs: fovl = 0 = 0% max ovlp = 0% Exit 0 LMCHK CPU time: 0.055s Wall clock 0.100s 17:49:26 03.06.2014 on phpdl1.ph.kcl.ac.uk