1c parameters for order of arguments 2c IARG_IGRP: 3c 1 ..... TRIGONAL systems 4c 2 ..... HEXAGONAL systems 5 PARAMETER ( 6 * IARG_MODE1 =1, 7 * IARG_MODE2 =2, 8 * IARG_MODE3 =3, 9 * IARG_IGRP =4, !IGROUP for TRIGONAL/HEXAGONAL systems 10 * IARG_NXDIR =5, 11 * IARG_NYDIR =6, 12 * IARG_NZDIR =7, 13 * IARG_OUTPUT=8, 14 * IARG_INPUT =9 ) 15 16 17c M1 ....... mode1 18c M2 ....... mode2 19 PARAMETER ( 20 * M1_INFO=0, !INFO mode 21 * M1_PRIM=1, !PRIMITIV CELL; in case of H/R PARAPIPEDAL SHAPE 22 * M1_CONV=2, !CONVENTIONAL CELL; in case of H/R it is PARAPIPEDAL SHAPE 23 * M1_HEXA_SHAPE=3,!CONV CELL for H/R; HEXAGONAL SHAPE 24 * M1_PRIM3=4, !PRIMITIV cell for H/R; HEXAGONAL SHAPE 25 * M2_CELL=1, !CELL is unit of repetition 26 * M2_TR_ASYM_UNIT=2) !BASIS (traslational asymmetric part) is unit of repetition 27 28C example: IMODE3 = 13 --> M3 = 1, M4 = 3 29 PARAMETER ( 30 * M3_ANGS=1, !input is given in angs. 31 * M3_BOHR=2, !input is given in bohrs 32 * M4_CR95=1, !CRYSTAL version is CRYSTAL95 33 * M4_CR98=2) !CRYSTAL version is CRYSTAL98 34 35