[Wien] x kgen throwing out-of-range warnings

[Laurence Marks]

The second one is almost certainly not real, tracing back the array is
more than large enough, it is just locally declared small.

On Thu, Mar 19, 2009 at 3:43 PM, Scott Beardsley <scott at cse.ucdavis.edu> wrote:
> Laurence Marks wrote:
>> Unfortunately it's a real bug. With TiC the first time line 207 of
>> groups.f is reached, adding in a debug
>>
>>         write(*,*)NSYMEL(IBRAVA,I1,J),Ibrava,i1,j
>>
>> gives an output
>>            0           4           1           1
>>
>> and Nsymel(4,1,1) is never defined in the data statements.
>
> I'm not sure if you noticed but there were two potential bugs. One in
> groups.f and one in tetcnt.f. See the output hiding after the groups.f
> warnings:
>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 1 for array
>>>>   'W' at line 104 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>>>>  length of reciprocal lattic vectors:   1.331   1.331   1.331  10.000
>>>> 10.000  10.000
>>>>  47  k-points generated, ndiv= 10 10 10
>>>>  STOP KGEN ENDS
>>>>  STOP
>>>> 0.043u 0.010s 0:00.06 83.3%   0+0k 0+0io 0pf+0w
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.