[Wien] An error during mBJ calculations

Muhammad Sajjad sajjadpu at gmail.com
Thu May 23 15:02:00 CEST 2013


Dear Luis

Thank you for your kind guidance. Now it is working fine.

True Regards
M. Sajjad
On Tue, May 21, 2013 at 7:50 PM, Luis Ogando <lcodacal at gmail.com> wrote:

> Hi Sajjad,
>
>    It looks like you changed the $WIENROOT path in your .bashrc.
>    After changing the files, you have to recompile (at least) SRC_lapw0,
> but you do not need to rerun userconfig_lapw if you did not change the
> directories where the new executables are located.
>    The easiest way is just to check in your .bashrc if the $WIENROOT
> variable contains the correct path to these executables (alternatively,
> just do   echo $WIENROOT     in the shell and check the "answer")
>    All the best,
>                 Luis
>
>
>
>
> 2013/5/21 Muhammad Sajjad <sajjadpu at gmail.com>
>
>> 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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