[Wien] An error during mBJ calculations
Luis Ogando
lcodacal at gmail.com
Tue May 21 13:50:32 CEST 2013
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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>>
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>
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