[Wien] [EXTERNAL] Re: Bug in nn

[Peter Blaha]

Then you must edit nn.f by hand:

....
         ovlap(n3)=.false.
         write(66,4) JATOM,RMT(JATOM),N3,RMT(N3), SUMRAD, DISTS(N1)
         WRITE(*,4) JATOM,RMT(JATOM),N3,RMT(N3), SUMRAD, DISTS(N1)
        end if
       end if
!
      if(ishell(index).ge.mshell) goto 186                  <---- insert
      if((dists(n1)-olddis).gt.dlimit) then
!.....new shell
        ishell(index)=ishell(index)+1
         iz(index,ishell(index))=1
         olddis=dists(n1)
!        if(ishell(index).ge.mshell) goto 187              <---- comment


On 12/14/20 2:40 PM, Parker, David S. wrote:
> 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-bounces at zeus.theochem.tuwien.ac.at on behalf of pblaha at 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: blaha at 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." <parkerds at ornl.gov>
>      Date: 12/13/20, 5:06 PM
>      To: "wien at zeus.theochem.tuwien.ac.at" <wien at 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 at 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
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------