Hi, Recently, I recompiled WIEN2k_13 with -O3 option. (I used to use the default option O2). The full compiler option is as follows
-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -O3 I calculated the band structure of CsTlCl3 in high symmetry structure (struct file is attached at the end of the email). It is surprising to find splitting at L point and along W-L. After a miserable week, I changed the compiler option back to O2 and now the splitting at L goes away. A copy of the bands structures calculated with O3 and O2 options can be downloaded here https://www.dropbox.com/s/2xu0mx2z31djns0/testup%20copy.pdf. Title F LATTICE,NONEQUIV.ATOMS: 4225_Fm-3m MODE OF CALC=RELA unit=ang 20.451758 20.451758 20.451758 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 1: X=0.75000000 Y=0.75000000 Z=0.75000000 Cs NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 55.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Tl1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 81.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Tl2 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 81.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -4: X=0.75000000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.25000000 Z=0.00000000 -4: X=0.00000000 Y=0.75000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.25000000 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Cl NPT= 781 R0=0.00010000 RMT= 2.29 Z: 17.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 3 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 4 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 7 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 9 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 10 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 11 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 12 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 14 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 15 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 16 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 17 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 18 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 19 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 20 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 21 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 22 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 23 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 24 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 25 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 26 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 27 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 28 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 29 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 30 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 31 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 32 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 33 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 34 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 35 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 36 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 37 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 38 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 39 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 40 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 41 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 42 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 43 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 44 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 45 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 46 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 47 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 48
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