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<div class="moz-cite-prefix">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 class="moz-txt-link-freetext" href="https://searchcode.com/codesearch/view/96513148/">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.<br>
<br>
On 5/22/2015 2:14 PM, Nilton wrote:<br>
</div>
<blockquote
cite="mid:CANHAFZ43F1TefiEUy_X-9VD9po+sX8NcmDuNeXoN2Q0eh95wbw@mail.gmail.com"
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 moz-do-not-send="true"
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
moz-do-not-send="true"
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 moz-do-not-send="true"
href="tel:%2B55%2075%2031618086"
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target="_blank">http://www2.ecomp.uefs.br/</a><br>
</div>
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</blockquote>
</div>
</div>
</div>
<br>
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<br>
</blockquote>
</div>
<br>
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<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 moz-do-not-send="true" href="http://www.uefs.br/portal"
target="_blank">http://www2.ecomp.uefs.br/</a><br>
</div>
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</blockquote>
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