<div dir="ltr">Dear Gavin, more one time, thanks a lot for the great help. Yes, I am using rocks and I didn't knew about the kgen.py. I fix the problem in a soft way: I change the line 494 in init_lapw to kgen_lapw, where kgen_lapw is a soft link to kgen. It's works very well.<div>Best regards,</div><div>Nilton</div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-05-22 22:41 GMT-03:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div bgcolor="#FFFFFF" text="#000000">
    <div>Regarding "WARNING: R0=0.000100 for
      atom   -1 Z= 83.00 too big. Use 0.00005", if you want to remove
      this warning, create/load and save case.struct with StructGen so
      that it generates R0=0.00005000 for Atom 1 or you could edit
      case.struct in a text editor and change R0=0.00010000 to
      R0=0.00005000 for Atom 1 (note: Make sure you maintain the same
      number of digits; so use for example 0.00005000 and not 0.00005.).<br>
      <br>
      Regarding "kgen XML parse exception: <unknown>:1:1: syntax
      error", I think you might be using a Rocks cluster that has a
      python file called kgen.py [
      <a href="https://searchcode.com/codesearch/view/96513148/" target="_blank">https://searchcode.com/codesearch/view/96513148/</a> ].  So I think
      the error might be because it is running kgen.py instead of the
      kgen executable of WIEN2k.  Talk to the administrator of your
      cluster, maybe they can rename kgen.py to something else.  If they
      will not do that, then changing the WIEN2k kgen filename, using a
      symbolic link to WIEN2k kgen, or specifying the full path to the
      WIEN2k kgen executable might be other ways in which to solve the
      problem.<div><div class="h5"><br>
      <br>
      On 5/22/2015 2:14 PM, Nilton wrote:<br>
    </div></div></div><div><div class="h5">
    <blockquote type="cite">
      <div dir="ltr">Dear Gavin, is I fixed my mistake and now it is
        works. Thanks a lot. But now I still have another issue, I am
        trying to use the init_lapw with -bath key, like this:
        <div>init_lapw -b -vxc 13 -ecut -6.0 -rkmax 7.0 -numk 1000. The
          last switch is about kgen program. Then I got that message:</div>
        <div><br>
        </div>
        <div>
          <div>LSTART ENDS</div>
          <div>WARNING: R0=0.000100 for atom   -1 Z= 83.00 too big. Use
            0.00005</div>
          <div>WARNING: R0=0.000100 for atom   -2 Z= 53.00 too big. Use
            0.00005</div>
          <div>WARNING: R0=0.000100 for atom   -3 Z= 53.00 too big. Use
            0.00005</div>
          <div>>   inputfiles prepared (16:59:41)  </div>
          <div> inputfiles prepared </div>
          <div> next is kgen </div>
          <div>kgen XML parse exception: <unknown>:1:1: syntax
            error</div>
        </div>
        <div><br>
        </div>
        <div>So, I change the comand to kgen kgen.def and I got the same
          error message:</div>
        <div><br>
        </div>
        <div>
          <div>[nilton@bodesking case]$ kgen kgen.def << OEF</div>
          <div>> -numk 500</div>
          <div>> OEF</div>
          <div>kgen XML parse exception: <unknown>:1:1: syntax
            error</div>
        </div>
        <div><br>
        </div>
        <div>This show me the problem is in kgen.</div>
        <div>Any  clue?</div>
        <div>Thanks in  advance,</div>
        <div>Nilton</div>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">2015-05-21 19:07 GMT-03:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div bgcolor="#FFFFFF" text="#000000">
              <div>Regarding the error:<span><br>
                  <br>
                  atpar_tmp_.F:(.text+0x157e): undefined reference to
                  `outwinb_'<br>
                  <br>
                </span> It looks like you are missing the outwinb object
                file (outwinb.o) in the link stage.<br>
                <br>
                Check in the SRC_lapw1 directory.  Do you have
                outwinb.f?  After you compile, does it create outwinb.o?
                <div>
                  <div><br>
                    <br>
                    On 5/21/2015 12:42 PM, Nilton wrote:<br>
                  </div>
                </div>
              </div>
              <div>
                <div>
                  <blockquote type="cite">
                    <div dir="ltr">Dear Gavin, first of all, thanks a
                      lot for the help. I follow yours suggestions and
                      this is the config of Makefile for lapw1 (please,
                      just look at R_LIBS):
                      <div><br>
                      </div>
                      <div>
                        <div>SHELL = /bin/sh</div>
                        <div>FC = ifort</div>
                        <div>MPF = mpif90</div>
                        <div>CC = cc</div>
                        <div>FOPT =  -FR -mp1 -w -prec_div -pc80 -pad
                          -ip -DINTEL_VML -traceback
                          -I$(MKLROOT)/include/intel64/lp64
                          -I$(MKLROOT)/include</div>
                        <div>FPOPT = -FR -mp1 -w -prec_div -pc80 -pad
                          -ip -DINTEL_VML -traceback</div>
                        <div>DParallel = '-DParallel'</div>
                        <div>FGEN = $(PARALLEL)</div>
                        <div>LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/intel64
                          -static -pthread</div>
                        <div>R_LIBS =
                          $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a
                          $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
                          $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a
                          -Wl,--start-group
                          $(MKLROOT)/lib/intel64/libmkl_cdft_core.a
                          $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
                          $(MKLROOT)/lib/intel64/libmkl_intel_thread.a
                          $(MKLROOT)/lib/intel64/libmkl_core.a
                          $(MKLROOT)/lib/intel64/libmkl_blacs_lp64.a
                          -Wl,--end-group -openmp -lpthread -lm</div>
                        <div>C_LIBS = $(R_LIBS)</div>
                        <div>RP_LIBS =
                           /usr/local/fftw/lib/libfftw_mpi.a
                          /usr/local/fftw/lib/libfftw.a
                          /home/nilton/mpich-1.2.7p1/lib/libmpich.a
                          $(R_LIBS)</div>
                        <div>CP_LIBS = $(RP_LIBS)</div>
                      </div>
                      <div><br>
                      </div>
                      <div>And this is the erros I got at final of
                        compilation:</div>
                      <div><br>
                      </div>
                      <div>
                        <div><span style="background-color:rgb(255,0,0)">ifort
                             -o</span> ./lapw1 abc.o atpar.o bandv1.o
                          calkpt.o cbcomb.o coors.o cputim.o dblr2k.o
                          dgeqrl.o dgewy.o dgewyg.o dlbrfg.o dsbein1.o
                          dscgst.o dstebz2.o dsyevx2.o dsyr2m.o dsyrb4.o
                          dsyrb5l.o dsyrdt4.o dsywyv.o dsyxev4.o
                          dvbes1.o eisps.o errclr.o errflg.o forfhs.o
                          gaunt1.o gaunt2.o gbass.o gtfnam.o hamilt.o
                          hns.o horb.o inikpt.o inilpw.o lapw1.o
                          latgen.o lmsort.o locdef.o lohns.o lopw.o
                          matmm.o modules.o nn.o outerr.o outwin.o
                          prtkpt.o prtres.o pzheevx16.o rdswar.o
                          rint13.o rotate.o rotdef.o seclit.o seclr4.o
                          seclr5.o select.o service.o setkpt.o setwar.o
                          sphbes.o stern.o tapewf.o ustphx.o vectf.o
                          warpin.o wfpnt.o wfpnt1.o ylm.o zhcgst.o
                          zheevx2.o zher2m.o jacdavblock.o make_albl.o
                          global2local.o par_syrk.o my_dsygst.o
                          refblas_dtrsm.o seclit_par.o pdsyevx17.o
                          pdstebz17.o pdgetri_my.o pzgetri_my.o
                          W2kutils.o W2kinit.o -FR -mp1 -w -prec_div
                          -pc80 -pad -ip -DINTEL_VML -traceback
                          -I/opt/intel/composerxe-2011.2.137/mkl/include/intel64/lp64
                          -I/opt/intel/composerxe-2011.2.137/mkl/include
                          -L/opt/intel/composerxe-2011.2.137/mkl/lib/intel64
                          -static -pthread
                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_blas95_lp64.a
                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_lapack95_lp64.a

                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_scalapack_lp64.a

                          -Wl,--start-group
                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_cdft_core.a
                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_intel_lp64.a

                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_intel_thread.a

                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a

                          /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_blacs_lp64.a

                          -Wl,--end-group -openmp -lpthread -lm </div>
                        <div>atpar.o: In function `atpar_':</div>
                        <div>atpar_tmp_.F:(.text+0x157e): undefined
                          reference to `outwinb_'</div>
                        <div>atpar_tmp_.F:(.text+0x19fa): undefined
                          reference to `outwinb_'</div>
                        <div>atpar_tmp_.F:(.text+0x1fc0): undefined
                          reference to `outwinb_'</div>
                        <div>atpar_tmp_.F:(.text+0x3a15): undefined
                          reference to `outwinb_'</div>
                        <div>inilpw.o: In function `inilpw_':</div>
                        <div>inilpw.f:(.text+0x4e7): undefined reference
                          to `find_nloat_'</div>
                        <div>inilpw.f:(.text+0x18f1): undefined
                          reference to `symmrot_'</div>
                        <div>select.o: In function `select_':</div>
                        <div>select.f:(.text+0x28a): undefined reference
                          to `outwinb_'</div>
                        <div>select.f:(.text+0x375): undefined reference
                          to `outwinb_'</div>
                        <div>select.f:(.text+0x48c): undefined reference
                          to `outwinb_'</div>
                        <div>select.f:(.text+0x630): undefined reference
                          to `outwinb_'</div>
                        <div>select.f:(.text+0x6f1): undefined reference
                          to `outwinb_'</div>
                        <div>select.o:select.f:(.text+0x7d1): more
                          undefined references to `outwinb_' follow</div>
                        <div>make[1]: ** [lapw1] Erro 1</div>
                        <div>make[1]: Saindo do diretório
                          `/home/nilton/wien2k_14.2/SRC_lapw1'</div>
                        <div>make: ** [real] Erro 2</div>
                      </div>
                      <div><br>
                      </div>
                      <div>As you can see above the problem is in the
                        link stage. Curiously, the Makefile works very
                        well on wien2k_10.1</div>
                    </div>
                    <div class="gmail_extra"><br>
                      <div class="gmail_quote">2015-05-20 20:37
                        GMT-03:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br>
                        <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
                          <div bgcolor="#FFFFFF" text="#000000">
                            <div>Sorry, there is a mistake in my
                              previous post. The "-Wl,--end-group"
                              should go after libmkl_core.a.  The
                              corrected settings are given below:<br>
                              <br>
                              current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a

                              <font color="#ff0000">-Wl,--start-group</font>
                              $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
                              $(MKLROOT)/lib/intel64/libmkl_intel_thread.a

                              $(MKLROOT)/lib/intel64/libmkl_core.a <font color="#ff0000">-Wl,--end-group </font><font color="#ff0000">-openmp -lpthread -lm</font><br>
                            </div>
                          </div>
                          <br>
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                          <br>
                        </blockquote>
                      </div>
                      <br>
                      <br clear="all">
                      <div><br>
                      </div>
                      -- <br>
                      <div>Nilton S. Dantas
                        <div>Diretor do Núcleo de Inovação Tecnológica<br>
                          Universidade Estadual de Feira de Santana<br>
                          Departamento de Ciências Exatas<br>
                          Área de Informática<br>
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                          Horizonte<br>
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                          Tel./Fax <a href="tel:%2B55%2075%2031618086" value="+557531618086" target="_blank">+55 75
                            31618086</a><br>
                          <a href="http://www.uefs.br/portal" target="_blank">http://www2.ecomp.uefs.br/</a><br>
                        </div>
                      </div>
                    </div>
                  </blockquote>
                </div>
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            <br>
          </blockquote>
        </div>
        <br>
        <br clear="all">
        <div><br>
        </div>
        -- <br>
        <div>Nilton S. Dantas
          <div>Diretor do Núcleo de Inovação Tecnológica<br>
            Universidade Estadual de Feira de Santana<br>
            Departamento de Ciências Exatas<br>
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            Tel./Fax <a href="tel:%2B55%2075%2031618086" value="+557531618086" target="_blank">+55 75 31618086</a><br>
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    </blockquote>
  </div></div></div>

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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Nilton S. Dantas<div>Diretor do Núcleo de Inovação Tecnológica<br>Universidade Estadual de Feira de Santana<br>Departamento de Ciências Exatas<br>Área de Informática<br>Av. Transnordestina, S/N, Bairro Novo Horizonte<br>CEP 44036900 - Feira de Santana, Bahia, Brasil<br>Tel./Fax +55 75 31618086<br><a href="http://www.uefs.br/portal" target="_blank">http://www2.ecomp.uefs.br/</a><br></div></div>
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