$PCMGRD. --- The first two arrays control the density of tesserae and the method to generate the tesserae. INITS = array defines the initial number of tesserae for each sphere. Only 60, 240 and 960 are allowed, but the value can be different for each sphere. (Default is INITS(1)=60,60,60,...) See NTSALL. METHOD = array defining the tessellation method for each sphere. The value can be different for each sphere. The default is 4 for all spheres, e.g. METHOD(1)=4,4,4,... See also MTHALL. = 1 GEPOL-GB, "Gauss-Bonet" tessellation. = 2 GEPOL-AS, "area scaling" tessellation. = 3 GEPOL-RT, "regular tessellation". = 4 FIXPVA, "Fixed points with variable area". FIXPVA gives smooth potential surfaces during geometry optimizations, works with $PCM options ICAV and IDISP (but not with IDP or IRP), and is the preferred tessellation method. --- The next three parameters are presets for filling the arrays INITS and METHOD with identical values. NTSALL = 60, 240 or 960 (default = 60) All values in the array INITS are set to NTSALL MTHALL = 1, 2, 3, or 4 (default = 4) All values in the array METHOD are set to MTHALL MTHAUT = 0 or 1 (default = 0) If RUNTYP=OPTIMIZE and frozen atoms are defined by IFCART, MTHAUT=1 will select METHOD=1 for frozen atoms. See also AUTFRE and NTSFRZ. note: Explicitly defining INITS and METHOD from the input deck will overrule the presets from NTSALL, MTHALL and/or MTHAUT. --- The following two parameters control GEPOL-RT AREATL = The area criterion (A*A) for GEPOL-RT. Tesserae with areas < AREATL at the boundary of intersecting spheres will be neglected. Default=0.010 A*A. Smaller AREATL cause larger number of tesserae. AREATL < 0.00010 is not recommended. BONDRY = Controls (by scaling) the distance within which tesserae are considered "close" to the boundary. Such tesserae will be recursively divided into smaller ones until their areas are < AREATL. The default (= 1.0) means the distance is the square root of the tessera area. A large BONDRY value like 1000.0 will lead to fine tessellation for the entire surface with all tessera areas < AREATL. --- The next two parameters are only relevant if MTHAUT=1 AUTFRE = Distance (A) for frozen atoms to be treated as moving atoms when MTHAUT=1. Default=2.0 A. NTSFRZ = 60, 240 OR 960, initial tessera number for frozen atoms. Default=60 ========================================================== ==========================================================

generated on 7/7/2017