Thank you for your timely attention to this matter. Unfortunately, the revised "nn.f" Appears to call a function "angle" that is not contained in the code - see the compile.msg Below. "angles" is a defined array, but the code will not compile presently. I am using WIEN2K_19.1 As always, your help is much appreciated.
With best regards, David Parker Group Leader, Materials Theory Lead, “Developing Substitutes” Critical Materials Institute ifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/software/tools/compilers/intel_2017/mkl/include -c nn.f ifort -o ./nn struk.o variable_fields.o nn.o dirlat.o ord2.o reduce_alloc.o bvan.o -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -tra ceback -assume buffered_io -I/software/tools/compilers/intel_2017/mkl/include -L/software/tools/compilers/intel_2017/mkl/lib/ -lpthread -lm -ldl -liomp5 nn.o: In function `MAIN__': nn.f:(.text+0x4d0d): undefined reference to `angle_' /usr/bin/ld: link errors found, deleting executable `./nn' /usr/bin/sha1sum: ./nn: No such file or directory make: *** [nn] Error 1 David Parker Group Leader, Materials Theory Lead, “Developing Substitutes” Critical Materials Institute On 12/14/20, 6:14 AM, "Wien on behalf of Peter Blaha" <wien-boun...@zeus.theochem.tuwien.ac.at on behalf of pbl...@theochem.tuwien.ac.at> wrote: You can call it a bug or a "feature", because we usually try to avoid that something stupid can appear (huge output file) if a user specifies unusual input (distances beyond a certain limit). Anyway, in order to not "delay your research" further, I've looked into this issue. It has NOTHING to do with CXZ lattices, but with a limit in the number of "neighboring shells". This is set to 100 shells and the code was jumping out of the loop if this has been reached. This would happen in all lattice types once 100 shells are reached, but of course in low symmetry structures this is reached earlier. I changed it such that it is not jumping out of the loop, but will continue to print. -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- Subject: FW: [Wien] [EXTERNAL] Re: Bug in nn From: "Parker, David S." <parke...@ornl.gov> Date: 12/13/20, 5:06 PM To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> Dear all: There is apparently a bug in nn for lattices of the CXZ and P1 symmetry that is precluding Printing of extended distances in case.outputnn. The issue is not related to distmax – I have Manually typed in values as large as 40 Bohr and the output is still truncated to about 7.6 A (see case.outputnn and struct file below). This is significantly delaying research results. Any help would be much appreciated. Thanks, David Parker _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html