<div dir="ltr">Thank you for the reply. Here I am providing the information about the installation of wien2k_14.2<div><br><div><div>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io</div><div>current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io</div><div>current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/include</div><div>current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/lib</div><div>current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread</div><div>current:DPARALLEL:'-DParallel'</div><div>current:R_LIBS:-mkl -L$(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</div><div>current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)</div><div>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div><div>current:MKL_TARGET_ARCH:intel64</div></div><div><br></div><div>And I have also attached some files of my system . Kindly suggest me what to do .</div></div><div><br></div><div><br></div><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jul 11, 2015 at 11:55 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<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>The given information is not enough to
help. <br>
<br>
For example, in the post at the link:<br>
<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06644.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06644.html</a><br>
<br>
You can see that the "LAPWSO crashed" error message in the dayfile
and "Error in Parallel" in the lapwso.error file was insufficient.
The significant error messages like "OPEN FAILED" appeared in the
job error file (standard output/error).<br>
<br>
It looks like you just provided the dayfile information, did you
check the standard output/error and lapwso.error? You might also
check the output files of the preceding step (case.scf1 and
case.output1) for any problems like warning messages, NaN values,
or *** values. Did you compile with -traceback?<div><div class="h5"><br>
<br>
On 7/11/2015 4:33 AM, Paresh Chandra Rout wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr">Dear experts,
<div>Kindly help me in resolving the following issues</div>
<div><br>
</div>
<div>
<div>Summary of lapw1para:</div>
<div> localhost<span style="white-space:pre-wrap"> </span>
k=1000<span style="white-space:pre-wrap"> </span>
user=4168.54<span style="white-space:pre-wrap"> </span>
wallclock=4305.35</div>
<div>4170.056u 36.463s 6:13.58 1125.9%<span style="white-space:pre-wrap"> </span>0+0k 0+2684296io 0pf+0w</div>
<div>> lapwso -up -p -c <span style="white-space:pre-wrap"> </span>(15:29:29) running LAPWSO
in parallel mode</div>
<div>** LAPWSO crashed!</div>
<div>0.310u 0.401s 0:16.68 4.2%<span style="white-space:pre-wrap"> </span>0+0k 0+4816io 0pf+0w</div>
<div>error: command
/home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c
lapwso.def failed</div>
<div><br>
</div>
<div>> stop error</div>
</div>
<div>I have tried with previous suggestions but still it giving
me above problem. I have also patched up Wien2k_14.2 with
necessary patch up files but there is no improvement in the
above issues.</div>
<div><br>
</div>
<div>Kind Regards</div>
<div>Paresh</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Jul 11, 2015 at 10:28 AM,
Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Thanks for the reply . I followed the exact
procedure as
<div>
<div>run[sp]_lapw</div>
<div>save_lapw case_nrel</div>
<div>initso_lapw</div>
<div>run[sp]_lapw -so</div>
</div>
<div>still I am getting the same error . Is there anything
I need to do ? kindly give me some suggestion .</div>
<div><br>
</div>
<div>Kind regards</div>
<div>Paresh </div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">
<div>
<div>On Fri, Jul 10, 2015 at 7:30 PM,
Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span>
wrote:<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div>
<div dir="ltr">One additional comment,<b style="color:rgb(0,0,0);font-size:16px">-ec
0.0000000001 </b> is not meaningful (1E-10
Ryd). DFT calculations are rarely accurate to
1E-4 Ryd, so just use the default of -ec 0.0001.
While one can converge calculations to better
than 1E-4 Ryd, in almost all cases this has no
physical significance.
<div><br>
</div>
<div>N.B., I believe an exception would be for
phonon calculations.</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote"><span>On Fri, Jul 10,
2015 at 8:47 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><span>
<div>The lapw1c_mpi and lapw1_mpi are
for mpi parallel, and the lapw1c and
lapw1 difference is described in
section "7.5 LAPW1 (generates
eigenvalues and eigenvectors)" of the
WIEN2k 14.2 usersguide on page 116 [
<a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ].<br>
<br>
It is recommended to follow the
procedure in section "4.5.5 Spin-orbit
interaction" of the WIEN2k 14.2
usersguide on page 47, where a
spin-polarized calculation is followed
by a spin-orbit calculation (and not
the other way around).<br>
<br>
Using WIEN2k 14.2 with clmchange.f fix
[ <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html</a>
]?
<div>
<div><br>
<br>
On 7/10/2015 7:00 AM, Paresh
Chandra Rout wrote:<br>
</div>
</div>
</div>
</span>
<div>
<div>
<div>
<div>
<blockquote type="cite">
<div dir="ltr"><span style="font-size:16px">Dear
all,</span>
<div style="font-size:16px">I
am very new to WIEN2k . I
was doing a spin-orbit
calculation for a transition
metal oxide compound by
using WIEN2k_14.2. I
followed the procedure of
spin-orbit calculation from
manual. I had run spin-orbit
calculation followed by a
simply spin-polarized
calculation. But I got the
following error </div>
<div style="font-size:16px"><br>
</div>
<div><b><font color="#000000" face="Verdana"><span style="font-size:16px">lapwso
-up -p -c
(23:30:00) running
LAPWSO in parallel
mode</span></font><br style="color:rgb(0,0,0);font-family:Verdana">
<span style="font-size:16px;color:rgb(0,0,0);font-family:Verdana">**LAPWSO
crashed</span></b></div>
<div><b><span style="font-size:16px"><br style="color:rgb(0,0,0);font-family:Verdana">
</span>
<div>0.303u 0.387s 0:16.78
4.0% 0+0k
2696+4744io 10pf+0w</div>
<div>error: command
/home/paresh/Downloads/WIEN2k_14.2/lapwsopara
-up -c lapwso.def
failed</div>
<div><br>
</div>
<span style="font-size:16px;color:rgb(0,0,0);font-family:Verdana">stop
error</span></b><font style="font-size:16px" color="#000000" face="Verdana"><b> </b></font><b style="font-size:16px"><br>
</b></div>
<div style="font-size:16px"> I
had just run the following
command line</div>
<div><span style="font-size:16px"><b>runsp_lapw
-p -so -i 100 -ec
0.0000000001 -cc 0.0001
-NI &</b></span><br>
</div>
<div><span style="font-size:16px"><br>
</span></div>
<div style="font-size:16px">But
one thing I had noticed that
the simply spin-polarized
scf ran in <b> lapw0_mpi , lapw1c_mpi,
and lapw2c_mpi </b>mode .
Before I had done spin
polarized scf calculation
for another system, the scf
was simply running
in lapw0_mpi , lapw1_mpi,
lapw2_mpi mode.</div>
<div style="font-size:16px">Can
any body tell me what's
going wrong ? What is the
difference between <b> lapw1c_mpi
and lapw1_mpi </b>mode ?</div>
<div style="font-size:16px">Any
help would be highly
appreciated .</div>
<div style="font-size:16px"><br>
</div>
<div style="font-size:16px"><br>
</div>
<div style="font-size:16px"><br>
</div>
<div style="font-size:16px">Kind
Regards</div>
<div style="font-size:16px">
<div style="color:rgb(136,136,136)">Paresh
Chandra Rout</div>
<div style="color:rgb(136,136,136)">Research
Scholar</div>
<div style="color:rgb(136,136,136)">Indian
Institute of Science
education and Research,
Bhopal</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</div>
<span><font color="#888888">
</font></span></blockquote>
</div>
<span><font color="#888888"><br>
<br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">Professor Laurence Marks<br>
Department of Materials Science and
Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a>
<div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody
else has seen, and to think what
nobody else has thought"<br>
Albert Szent-Gyorgi</div>
</div>
</div>
</font></span></div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div></div></div>
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