Hello Sir, I tried with -C option it did not give any further information . The problem still persist but it gave me case.scfm file now.
Kind Regards, Paresh On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks <[email protected]> wrote: > Two things: > > a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct) > > b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may > be too large for the mailing list). > > c) In SRC_mixer, do > cp mixer.F mixer.F_hold > then edit mixer.F and put an "!" at the beginning of the line with > W2kinit, i.e. change it to > > ! CALL W2kinit > > Then just recompile mixer and run again. There may be more information in > the output. > > > On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout < > [email protected]> wrote: > >> Thank you very much for the reply. >> >> I tried "cat *.error " and got Error in MIXER. >> >> I had already checked by recompiling it as I found the same information >> give by you in mail archive. But that did not work. Here I have mentioned >> the path through which I have compiled my w2k code. >> >> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback >> -assume buffered_io >> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback >> -assume buffered_io >> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-in >> tel-double-mpi/include >> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in >> tel-double-mpi/lib >> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread >> current:DPARALLEL:'-DParallel' >> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) >> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core >> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread >> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS) >> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ >> current:MKL_TARGET_ARCH:intel64 >> >> >> It is not about the system that I have mentioned. Same problem I am >> facing with other system also . >> I accept all the necessary changes while running init_lapw instead of >> ignoring them. >> As I was facing the error frequently on a new system, then I went back to >> a system where the calculations were successfully done before, but there >> also I am facing the same error. This is very strange to me. >> >> Kind Regards >> Paresh >> >> >> >> >> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <[email protected] >> > wrote: >> >>> Unfortunately it is not possible to work this out using what you sent. >>> Please do >>> >>> 1) cat *.error >>> If any of the files except mixer.error contain information, that means >>> that the error occurred there. You will have to analyze what went wrong. >>> >>> 2) Recompile mixer with -traceback (for ifort) added. I recommend that >>> you always use it. Then retry. >>> >>> N.B. I noticed that for BTFO you used -ec 0.0000001 -cc 0.00001. This >>> level of convergence is not meaningful. In addition, you are using a low >>> symmetry structure. Did you accept all the changes during init_lapw or >>> ignore them? If you ignored them then you struct file may be wrong. >>> >>> --- >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> http://www.numis.northwestern.edu >>> Corrosion in 4D http://MURI4D.numis.northwestern.edu >>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=5YWz8K8zEqjj6njwz13x9P7bFxI63AgqzdAc-B1fiS0&e=> >>> Co-Editor, Acta Cryst A >>> >>> >>> On Sep 22, 2016 07:50, "Paresh Chandra Rout" <[email protected]> >>> wrote: >>> >>>> Dear w2k users and developers, >>>> >>>> I am facing an error as follows >>>> >>>> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >>>> >>>> > stop error >>>> >>>> I did not encounter this error before. All my calculation was running >>>> fine >>>> with this version of wien2k . I tried to run single point calculation >>>> on three >>>> different system, but in all cases I am getting the same error as above >>>> just after the scf cycle-3. I have attached my case.dayfile for different >>>> system. Any help to resolve this issue would be highly appreciated . >>>> >>>> Kind Regards, >>>> Paresh Chandra Rout >>>> Research Scholar >>>> Indian institute of Science Education and Research Bhopal >>>> >>>> >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=jDxClKAuDOZJ3G3TLDoYBq4gvrbMC9BGMX-AslN_udQ&e=> >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>> [email protected]/index.html >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=g97_lKZe0PpC5bkALIZorKIle3tlS5SajdpbR7NYPFo&e=> >>> >>> >> > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > >
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