[Wien] An error during mBJ calculations

[Luis Ogando]

Hi Sajjad,

   No problem ! The message is :

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

The situational problem with the fftpack routine might be due to some
inconsistency in the array usage.  Maybe Prof. Blaha can provide or
confirm whether the fix below works properly.

Lines 392-294 in SRC_lapw0/fft_modules.F:

     real(kind=8) :: DWORK(:)
     complex(kind=8) :: CWORK(:)
     complex(kind=8) :: C(LDC1,LDC2,N3,2)

Lines 21-22 in SRC_lapw0/vresp.F:

     DOUBLE PRECISION   DWORK(:)
     COMPLEX*16               CWORK(:)

It runs without error with the following changes.

Lines 392-293 in SRC_lapw0/fft_modules.F:

     real(kind=8)         DWORK(*)
     complex(kind=8) CWORK(*)

   "complex(kind=8) C(LDC1,LDC2,N3,2)" needed too??

Lines 21-22 in SRC_lapw0/vresp.F:

     DOUBLE PRECISION   DWORK(*)
     COMPLEX*16               CWORK(*)

as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)"

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


   Luis



2013/5/20 Muhammad Sajjad <sajjadpu at gmail.com>

> Hi Luis
>
> thank you. but this link it not running? is it right?
>
>
> On Mon, May 20, 2013 at 8:30 PM, Luis Ogando <lcodacal at gmail.com> wrote:
>
>> Hi Sajjad,
>>
>>    Please see :
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html
>>
>>    In my case, the changes in vresp.F gave rise to compilation errors,
>> but my problem was solved changing only fft_modules.F.
>>  All the best,
>> Luis
>>
>>
>> 2013/5/18 Muhammad Sajjad <sajjadpu at gmail.com>
>>
>>>  Dear WIen2k users
>>>
>>> I am using Wien2k 12 version
>>> I am performing mBj calculations. In the last step when I give the
>>> command
>>> runsp_lapw -cc 0.00001 -in1new 2 -i 100
>>>
>>> The following error appeared.
>>>
>>> [msajjad at msajjad SCF1]$ runsp_lapw -cc 0.00001 -in1new 2 -i 100
>>>  LAPW0 END
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> Image              PC                Routine            Line
>>> Source
>>> lapw0              0000000000404BF6  c3fft_1_                  119
>>> fftpack_helpers.f
>>> lapw0              0000000000412829  fftpack_mp_c3fft_         397
>>> fft_modules.F
>>> lapw0              000000000047E542  vresp_                    106
>>> vresp.F
>>> lapw0              0000000000493E18  xcpot3_                   147
>>> xcpot3.F
>>> lapw0              000000000044BF0E  MAIN__                   1935
>>> lapw0.F
>>> lapw0              00000000004038EC  Unknown               Unknown
>>> Unknown
>>> libc.so.6          00000034BF01ECDD  Unknown               Unknown
>>> Unknown
>>> lapw0              00000000004037E9  Unknown               Unknown
>>> Unknown
>>>
>>> >   stop error
>>>
>>> Can someone please help to overcome this problem?
>>>
>>> Regards
>>> M. Sajjad
>>>
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>>
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