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

[Laurence Marks]

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. (Saving the
array makes no difference.) Probably does not matter, but....

On Thu, Mar 19, 2009 at 2:13 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> No problem.
> kgen is a "very old" fortran66 program and has lots of old fortran
> tricks to save and reuse arrays, dimensions with (1),....
>
> PS: I hope you will not attempt to run tic in mpi parallel mode!
>
> Scott Beardsley schrieb:
>> I'm taking a break from my other problematic input and I'm attempting to
>> set up the TiC example with WIEN2k 9.01 in Chapter 3 of the usersguide.
>> I get the the kgen phase and I get the following messages. Note: I've
>> compiled wien binaries with bounds checking enabled (mainly for debug
>> purposes). Should I be worried about the warnings below?
>>
>> Scott
>>
>> --------------
>>
>> Commandline: x kgen
>> Program input is: " 1000 1 "
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> lib-4964 : WARNING
>>   Subscript is out of range for dimension 2 for array
>>   'ITRANS' at line 207 in file '/export/1/src/WIEN2K_09/SRC_kgen/groups.f',
>>   diagnosed in routine '__f90_bounds_check'.
>>
>> 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
>>
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-- 
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.