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-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
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--
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
--------------------------------------------------------------------------
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