[Wien] An error during mBJ calculations

[Muhammad Sajjad]

Dear Luis
I have done this job. this morning when i tried to run a simple SCF, an
error occurred on pressing "x nn" in initial calculations, and the error is

  sh: line 22: x: command not found

DO you know what the problem is?

Thank you.
Regards

On Mon, May 20, 2013 at 8:50 PM, Luis Ogando <lcodacal at gmail.com> wrote:

> 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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>>
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>>
>
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