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 <lcoda...@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 <sajja...@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 <lcoda...@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 <sajja...@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@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 >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> >>>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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