================================================================ * * * S U P P O R T I N G I N F O R M A T I O N * * * ================================================================ BEWARE: the conversion of selected k-point coordinates to format suitable for the WIEN2k program is buggy. !!! USE AT YOUR OWN RISK !!! !!! PLEASE CHECK BELOW DATA FOR CONSISTENCY !!! Number of selected k-points: 5 **ORIGINAL DATASET** -------------------- THE FOLLOWING k-POINT WERE SELECTED: (crystal coordinates with respect to RECIPROCAL-PRIMITIVE vectors) 0.00000 0.00000 0.00000 GAMMA 0.50000 0.50000 0.00000 M 0.50000 0.00000 0.00000 X 0.00000 0.00000 0.00000 GAMMA 0.50000 0.50000 0.50000 R **REPRODUCED(TRANSFORMED) DATASET for WIEN2k** ---------------------------------------------- IMPORTANT: Check if the data presented below are consistent with the data from ORIGINAL DATASET !!! Selected k-points in CARTESIAN coordinates: 0.00000 0.00000 0.00000 GAMMA 0.12993 0.12993 0.00000 M 0.12993 0.00000 0.00000 X 0.00000 0.00000 0.00000 GAMMA 0.12993 0.12993 0.12993 R Selected k-points in crystal coordinates: (with respect to RECIPROCAL-PRIMITIVE vectors) 0.00000 0.00000 0.00000 GAMMA 0.50000 0.50000 0.00000 M 0.50000 0.00000 0.00000 X 0.00000 0.00000 0.00000 GAMMA 0.50000 0.50000 0.50000 R Selected k-points in crystal coordinates: (with respect to RECIPROCAL-CONVENTIONAL vectors) 0.00000 0.00000 0.00000 GAMMA 0.50000 0.50000 0.00000 M 0.50000 0.00000 0.00000 X 0.00000 0.00000 0.00000 GAMMA 0.50000 0.50000 0.50000 R Transformed selected k-points for WIEN2k: ---------------------------------------- K-point GAMMA : 0 0 0 / 110 --> 0.0000 0.0000 0.0000 K-point M : 39 39 0 / 78 --> 0.5000 0.5000 0.0000 K-point X : 39 0 0 / 78 --> 0.5000 0.0000 0.0000 K-point GAMMA : 0 0 0 / 134 --> 0.0000 0.0000 0.0000 K-point R : 67 67 67 / 134 --> 0.5000 0.5000 0.5000 The content of the generated WIEN2k k-list file is the following: ---------------------------------------------------------------- GAMMA 0 0 0 110 2.0-8.00 8.00 k-list generated by XCrySDen 1 1 0 110 2.0 2 2 0 110 2.0 3 3 0 110 2.0 4 4 0 110 2.0 5 5 0 110 2.0 6 6 0 110 2.0 7 7 0 110 2.0 8 8 0 110 2.0 9 9 0 110 2.0 10 10 0 110 2.0 11 11 0 110 2.0 12 12 0 110 2.0 13 13 0 110 2.0 14 14 0 110 2.0 15 15 0 110 2.0 16 16 0 110 2.0 17 17 0 110 2.0 18 18 0 110 2.0 19 19 0 110 2.0 20 20 0 110 2.0 21 21 0 110 2.0 22 22 0 110 2.0 23 23 0 110 2.0 24 24 0 110 2.0 25 25 0 110 2.0 26 26 0 110 2.0 27 27 0 110 2.0 28 28 0 110 2.0 29 29 0 110 2.0 30 30 0 110 2.0 31 31 0 110 2.0 32 32 0 110 2.0 33 33 0 110 2.0 34 34 0 110 2.0 35 35 0 110 2.0 36 36 0 110 2.0 37 37 0 110 2.0 38 38 0 110 2.0 39 39 0 110 2.0 40 40 0 110 2.0 41 41 0 110 2.0 42 42 0 110 2.0 43 43 0 110 2.0 44 44 0 110 2.0 45 45 0 110 2.0 46 46 0 110 2.0 47 47 0 110 2.0 48 48 0 110 2.0 49 49 0 110 2.0 50 50 0 110 2.0 51 51 0 110 2.0 52 52 0 110 2.0 53 53 0 110 2.0 54 54 0 110 2.0 M 39 39 0 78 2.0 39 38 0 78 2.0 39 37 0 78 2.0 39 36 0 78 2.0 39 35 0 78 2.0 39 34 0 78 2.0 39 33 0 78 2.0 39 32 0 78 2.0 39 31 0 78 2.0 39 30 0 78 2.0 39 29 0 78 2.0 39 28 0 78 2.0 39 27 0 78 2.0 39 26 0 78 2.0 39 25 0 78 2.0 39 24 0 78 2.0 39 23 0 78 2.0 39 22 0 78 2.0 39 21 0 78 2.0 39 20 0 78 2.0 39 19 0 78 2.0 39 18 0 78 2.0 39 17 0 78 2.0 39 16 0 78 2.0 39 15 0 78 2.0 39 14 0 78 2.0 39 13 0 78 2.0 39 12 0 78 2.0 39 11 0 78 2.0 39 10 0 78 2.0 39 9 0 78 2.0 39 8 0 78 2.0 39 7 0 78 2.0 39 6 0 78 2.0 39 5 0 78 2.0 39 4 0 78 2.0 39 3 0 78 2.0 39 2 0 78 2.0 39 1 0 78 2.0 X 39 0 0 78 2.0 38 0 0 78 2.0 37 0 0 78 2.0 36 0 0 78 2.0 35 0 0 78 2.0 34 0 0 78 2.0 33 0 0 78 2.0 32 0 0 78 2.0 31 0 0 78 2.0 30 0 0 78 2.0 29 0 0 78 2.0 28 0 0 78 2.0 27 0 0 78 2.0 26 0 0 78 2.0 25 0 0 78 2.0 24 0 0 78 2.0 23 0 0 78 2.0 22 0 0 78 2.0 21 0 0 78 2.0 20 0 0 78 2.0 19 0 0 78 2.0 18 0 0 78 2.0 17 0 0 78 2.0 16 0 0 78 2.0 15 0 0 78 2.0 14 0 0 78 2.0 13 0 0 78 2.0 12 0 0 78 2.0 11 0 0 78 2.0 10 0 0 78 2.0 9 0 0 78 2.0 8 0 0 78 2.0 7 0 0 78 2.0 6 0 0 78 2.0 5 0 0 78 2.0 4 0 0 78 2.0 3 0 0 78 2.0 2 0 0 78 2.0 1 0 0 78 2.0 GAMMA 0 0 0 134 2.0 1 1 1 134 2.0 2 2 2 134 2.0 3 3 3 134 2.0 4 4 4 134 2.0 5 5 5 134 2.0 6 6 6 134 2.0 7 7 7 134 2.0 8 8 8 134 2.0 9 9 9 134 2.0 10 10 10 134 2.0 11 11 11 134 2.0 12 12 12 134 2.0 13 13 13 134 2.0 14 14 14 134 2.0 15 15 15 134 2.0 16 16 16 134 2.0 17 17 17 134 2.0 18 18 18 134 2.0 19 19 19 134 2.0 20 20 20 134 2.0 21 21 21 134 2.0 22 22 22 134 2.0 23 23 23 134 2.0 24 24 24 134 2.0 25 25 25 134 2.0 26 26 26 134 2.0 27 27 27 134 2.0 28 28 28 134 2.0 29 29 29 134 2.0 30 30 30 134 2.0 31 31 31 134 2.0 32 32 32 134 2.0 33 33 33 134 2.0 34 34 34 134 2.0 35 35 35 134 2.0 36 36 36 134 2.0 37 37 37 134 2.0 38 38 38 134 2.0 39 39 39 134 2.0 40 40 40 134 2.0 41 41 41 134 2.0 42 42 42 134 2.0 43 43 43 134 2.0 44 44 44 134 2.0 45 45 45 134 2.0 46 46 46 134 2.0 47 47 47 134 2.0 48 48 48 134 2.0 49 49 49 134 2.0 50 50 50 134 2.0 51 51 51 134 2.0 52 52 52 134 2.0 53 53 53 134 2.0 54 54 54 134 2.0 55 55 55 134 2.0 56 56 56 134 2.0 57 57 57 134 2.0 58 58 58 134 2.0 59 59 59 134 2.0 60 60 60 134 2.0 61 61 61 134 2.0 62 62 62 134 2.0 63 63 63 134 2.0 64 64 64 134 2.0 65 65 65 134 2.0 66 66 66 134 2.0 R 67 67 67 134 2.0 END