================================================================ * * * 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 PWscf is a new and untested feature. !!! USE AT YOUR OWN RISK !!! !!! PLEASE CHECK BELOW DATA FOR CONSISTENCY !!! Number of selected k-points: 4 **ORIGINAL DATASET** -------------------- THE FOLLOWING k-POINT WERE SELECTED: (crystal coordinates with respect to RECIPROCAL-PRIMITIVE vectors) 0.50000 0.00000 0.00000 M 0.00000 0.00000 0.00000 G 0.33333 0.33333 0.00000 K 0.50000 0.00000 0.00000 M **REPRODUCED(TRANSFORMED) DATASET for PWscf** ---------------------------------------------- IMPORTANT: Check if the data presented below are consistent with the data from ORIGINAL DATASET !!! Selected k-points in CARTESIAN coordinates: 0.23458 0.00000 0.00000 M 0.00000 0.00000 0.00000 G 0.23458 0.13543 0.00000 K 0.23458 0.00000 0.00000 M Selected k-points in crystal coordinates: (with respect to RECIPROCAL-PRIMITIVE vectors) 0.50000 0.00000 0.00000 M 0.00000 0.00000 0.00000 G 0.33333 0.33333 0.00000 K 0.50000 0.00000 0.00000 M Selected k-points in crystal coordinates: (with respect to RECIPROCAL-CONVENTIONAL vectors) 0.50000 0.00000 0.00000 M 0.00000 0.00000 0.00000 G 0.33333 0.33333 0.00000 K 0.50000 0.00000 0.00000 M The content of the generated PWscf K_POINTS file is the following: ---------------------------------------------------------------- K_POINTS crystal 50 0.5000000000 0.0000000000 0.0000000000 1.0 0.4722222222 0.0000000000 0.0000000000 1.0 0.4444444444 0.0000000000 0.0000000000 1.0 0.4166666667 0.0000000000 0.0000000000 1.0 0.3888888889 0.0000000000 0.0000000000 1.0 0.3611111111 0.0000000000 0.0000000000 1.0 0.3333333333 0.0000000000 0.0000000000 1.0 0.3055555556 0.0000000000 0.0000000000 1.0 0.2777777778 0.0000000000 0.0000000000 1.0 0.2500000000 0.0000000000 0.0000000000 1.0 0.2222222222 0.0000000000 0.0000000000 1.0 0.1944444444 0.0000000000 0.0000000000 1.0 0.1666666667 0.0000000000 0.0000000000 1.0 0.1388888889 0.0000000000 0.0000000000 1.0 0.1111111111 0.0000000000 0.0000000000 1.0 0.0833333333 0.0000000000 0.0000000000 1.0 0.0555555556 0.0000000000 0.0000000000 1.0 0.0277777778 0.0000000000 0.0000000000 1.0 0.0000000000 0.0000000000 0.0000000000 1.0 0.0158728571 0.0158728571 0.0000000000 1.0 0.0317457143 0.0317457143 0.0000000000 1.0 0.0476185714 0.0476185714 0.0000000000 1.0 0.0634914286 0.0634914286 0.0000000000 1.0 0.0793642857 0.0793642857 0.0000000000 1.0 0.0952371429 0.0952371429 0.0000000000 1.0 0.1111100000 0.1111100000 0.0000000000 1.0 0.1269828571 0.1269828571 0.0000000000 1.0 0.1428557143 0.1428557143 0.0000000000 1.0 0.1587285714 0.1587285714 0.0000000000 1.0 0.1746014286 0.1746014286 0.0000000000 1.0 0.1904742857 0.1904742857 0.0000000000 1.0 0.2063471429 0.2063471429 0.0000000000 1.0 0.2222200000 0.2222200000 0.0000000000 1.0 0.2380928571 0.2380928571 0.0000000000 1.0 0.2539657143 0.2539657143 0.0000000000 1.0 0.2698385714 0.2698385714 0.0000000000 1.0 0.2857114286 0.2857114286 0.0000000000 1.0 0.3015842857 0.3015842857 0.0000000000 1.0 0.3174571429 0.3174571429 0.0000000000 1.0 0.3333300000 0.3333300000 0.0000000000 1.0 0.3499970000 0.2999970000 0.0000000000 1.0 0.3666640000 0.2666640000 0.0000000000 1.0 0.3833310000 0.2333310000 0.0000000000 1.0 0.3999980000 0.1999980000 0.0000000000 1.0 0.4166650000 0.1666650000 0.0000000000 1.0 0.4333320000 0.1333320000 0.0000000000 1.0 0.4499990000 0.0999990000 0.0000000000 1.0 0.4666660000 0.0666660000 0.0000000000 1.0 0.4833330000 0.0333330000 0.0000000000 1.0 0.5000000000 0.0000000000 0.0000000000 1.0