<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 class=""><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 class="h5"><br>
<br>
On 5/21/2015 12:42 PM, Nilton wrote:<br>
</div></div></div><div><div class="h5">
<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>
Av. Transnordestina, S/N, Bairro Novo Horizonte<br>
CEP 44036900 - Feira de Santana, Bahia, Brasil<br>
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></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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