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 < pareshchan...@iiserb.ac.in> 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- > intel-double-mpi/include > current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3- > intel-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 <laurence.ma...@gmail.com> > 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" <pareshchan...@iiserb.ac.in> >> 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 >> Wien@zeus.theochem.tuwien.ac.at >> 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 >> e...@zeus.theochem.tuwien.ac.at/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
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