================================================================ * * * 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: 9 **ORIGINAL DATASET** -------------------- THE FOLLOWING k-POINT WERE SELECTED: (crystal coordinates with respect to RECIPROCAL-PRIMITIVE vectors) 0.00000 0.00000 0.00000 G 0.00000 0.00000 0.50000 Z 0.00000 0.50000 0.50000 T 0.00000 0.50000 0.00000 Y 0.00000 0.00000 0.00000 G 0.50000 0.00000 0.00000 X 0.50000 0.50000 0.00000 S 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 U **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 G 0.00000 0.00000 0.15638 Z 0.00000 0.07648 0.15638 T 0.00000 0.07648 0.00000 Y 0.00000 0.00000 0.00000 G 0.08572 0.00000 0.00000 X 0.08572 0.07648 0.00000 S 0.08572 0.07648 0.15638 R 0.08572 0.00000 0.15638 U Selected k-points in crystal coordinates: (with respect to RECIPROCAL-PRIMITIVE vectors) 0.00000 0.00000 0.00000 G 0.00000 0.00000 0.50000 Z 0.00000 0.50000 0.50000 T 0.00000 0.50000 0.00000 Y 0.00000 0.00000 0.00000 G 0.50000 0.00000 0.00000 X 0.50000 0.50000 0.00000 S 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 U Selected k-points in crystal coordinates: (with respect to RECIPROCAL-CONVENTIONAL vectors) 0.00000 0.00000 0.00000 G 0.00000 0.00000 0.50000 Z 0.00000 0.50000 0.50000 T 0.00000 0.50000 0.00000 Y 0.00000 0.00000 0.00000 G 0.50000 0.00000 0.00000 X 0.50000 0.50000 0.00000 S 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 U Transformed selected k-points for WIEN2k: ---------------------------------------- K-point G : 0 0 0 / 1816 --> 0.0000 0.0000 0.0000 K-point Z : 0 0 444 / 888 --> 0.0000 0.0000 0.5000 K-point T : 0 908 908 / 1816 --> 0.0000 0.5000 0.5000 K-point Y : 0 444 0 / 888 --> 0.0000 0.5000 0.0000 K-point G : 0 0 0 / 996 --> 0.0000 0.0000 0.0000 K-point X : 444 0 0 / 888 --> 0.5000 0.0000 0.0000 K-point S : 908 908 0 / 1816 --> 0.5000 0.5000 0.0000 K-point R : 444 444 444 / 888 --> 0.5000 0.5000 0.5000 K-point U : 444 0 444 / 888 --> 0.5000 0.0000 0.5000