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<p>Also, what compiler and version are you using? Errors like that
seem common among the 2016/2017/2018 Intel Fortran compilers [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17542.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17542.html</a>
]. You could possibly try gfortran or the pre-built executables
just to see if it caused by your compiler [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17982.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17982.html</a>
].</p>
<p>For example, I'm using the 2013 Intel Fortran compiler:<br>
</p>
<p><font color="#c0c0c0">username@computername:~/Desktop$</font>
ifort -v<br>
<font color="#006600">ifort version 14.0.1</font></p>
<p>I don't know for sure, but it looks like your error message does
not come from WIEN2k 18.2 but an older version. If so, the latest
version might resolve the error.<br>
</p>
<p>I'm using WIEN2k 18.2:<br>
</p>
<p><font color="#c0c0c0">username@computername:~/Desktop$</font> cat
$WIENROOT/WIEN2k_VERSION<br>
<font color="#006600">WIEN2k_18.2 (Release 17/7/2018)</font></p>
<p>My version also has the ScaleDiag.F fixes to the mixer (i.e.,
ScaleDiag.patch [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2</a> ]).</p>
<p>I tried a quick test calculation with the structure parameters
you gave for a couple scf cycles, and it seems to run fine:<br>
</p>
<p><font color="#c0c0c0">username@computername:~/wiendata$</font>
mkdir NaMnO2<br>
<font color="#c0c0c0">username@computername:~/wiendata$</font> cd
NaMnO2<br>
<font color="#c0c0c0">username@computername:~/wiendata/NaMnO2$</font>
makestruct_lapw<br>
<font color="#c0c0c0">...</font><br>
TITLE :NaMnO2<br>
<font color="#c0c0c0">...</font><br>
<font color="#c0c0c0">Would you like to enter Spacegroup or
Lattice (S/L)(def=S)?</font> S<br>
<font color="#c0c0c0">SPACE GROUP: (type ENTER or give first
LETTER for a list) <br>
give SPACE GROUP as SYMBOL or NUMBER: </font>B2/m<br>
<font color="#c0c0c0"> Info: space group is : 12 Cxz B2/m -B2x<br>
<br>
Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):</font>b<br>
<font color="#c0c0c0">Lattice PARAMETERS as a b c (1 or 3 numbers
- if you specify only 1 number, a cubic system is assumed):</font><br>
10.720416 11.929841 5.397058<br>
<font color="#c0c0c0">ANGLES BETWEEN lattice vectors, as alpha
beta gamma (def=90.0 90.0 90.0):</font>90 90 122.34<br>
<font color="#c0c0c0">NUMBER INEQUEVALENT ATOMS :</font>3<br>
<font color="#c0c0c0">ATOM 1 (ELEMENT): </font>Na<br>
<font color="#c0c0c0">POSITION OF ATOM Na as X,Y,Z (def=0 0 0) :</font>0.5
0.5 0.5<br>
<font color="#c0c0c0">ATOM 2 (ELEMENT): </font>Mn<br>
<font color="#c0c0c0">POSITION OF ATOM Mn as X,Y,Z (def=0 0 0) :</font>0
0 0<br>
<font color="#c0c0c0">ATOM 3 (ELEMENT):</font> O<br>
<font color="#c0c0c0">POSITION OF ATOM O as X,Y,Z (def=0 0 0) :</font>0.5017
0.2294 0<br>
<font color="#c0c0c0">...<br>
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)</font><br>
2<br>
<font color="#c0c0c0">...<br>
rerun setrmt ?(y,N) (def=N): </font><br>
N <br>
<font color="#c0c0c0">...<br>
The file init.struct has been created<br>
<br>
for modifications of your input you can also edit file
datastruct and run<br>
Tmaker / setrmt init -r X individually</font><br>
<br>
<font color="#c0c0c0">username@computername:~/wiendata/NaMnO2$</font>
cp init.struct NaMnO2.struct<br>
<font color="#c0c0c0">username@computername:~/wiendata/NaMnO2$</font>
init_lapw -b<br>
<font color="#c0c0c0">...<br>
init_lapw finished ok <br>
username@computername:~/wiendata/NaMnO2$</font> run_lapw -ec
0.001<br>
<font color="#c0c0c0">hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 0 1 1<br>
in cycle 2 ETEST: 0 CTEST: 0<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 0 1 1<br>
in cycle 3 ETEST: 0 CTEST: 0<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 0 1 1<br>
...</font><br>
</p>
<div class="moz-cite-prefix">On 10/4/2018 3:38 PM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZCzEm7H1F0zGpsevefWpy_gdaQ6xrqP+9m2H++jciFV=Q@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div class="gmail_default"
style="font-family:verdana,sans-serif;color:#000000">1) What
version of Wien2k are you using?</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif;color:#000000">2) What
does "cat *.error" show?</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif;color:#000000">This
almost certainly has nothing to do with -ec, k-points.
Changing ulimit is obsolete (unless you are using an obsolete
version of Wien2k). This might be an error in mixer, but is
more likely to be a setup error. However, without more
information it is not possible to say (yet).</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Thu, Oct 4, 2018 at 4:32 PM Eric Kenney <<a
href="mailto:kenneyef@bc.edu" moz-do-not-send="true">kenneyef@bc.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>I'm having an issue with segmentation
faults during LAPW cycles. I keep getting
segmentation faults after running a
standard run_lapw command:</div>
<div><span
style="font-family:monospace,monospace"><br>
</span></div>
<div><span
style="font-family:monospace,monospace">run_lapw
-ec 0.001<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
forrtl: severe (174): SIGSEGV,
segmentation fault occurred<br>
Image PC
Routine Line
Source
<br>
mixer 00000000004827DD
Unknown Unknown Unknown<br>
libpthread-2.12.s 00000032F8C0F7E0
Unknown Unknown Unknown<br>
mixer 0000000000415054
MAIN__ 999 mixer.F<br>
mixer 000000000040475E
Unknown Unknown Unknown<br>
<a
href="https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.12.so&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_GDrA5gqSzwOUAk1SVsST692GzqxkO1n72mdGQGj3Yg&s=5C-9xGUj4eezgpBLcDSWyPjOahdmBgTkuZNTguIq8YQ&e="
target="_blank" moz-do-not-send="true">libc-2.12.so</a>
00000032F841ED1D __libc_start_main
Unknown Unknown<br>
mixer 0000000000404669
Unknown Unknown Unknown</span><br>
<br>
> stop error</div>
<div><br>
</div>
<div><br>
</div>
<div>Naturally, I've been going through the
mailing list and trying to deduce what the
issue here is. The error occurs for a
large range of RKmax values (5-8) and a
large range of K mesh values
(1000-10000). It occurs for -ec 0.001 to
-ec 0.0000001, giving a large range on
convergences. I've tried ulimit, but my
cluster does not appear to have that
command installed, nor do I think it is
the issue.<br>
</div>
<div><br>
</div>
<div>Interestingly, I haven't had this issue
in the past with other lattices. This
lattice is NaMnO2 in the B2/m setting;
imported straight from a .cif file from
Springer Materials. I've done x nn, x
sgroup and, x symmetry all manually, and
there seems to be no obvious issues here.
For reference, the lattice parameters are
as follows:</div>
<div><br>
</div>
<div><span
style="font-family:monospace,monospace">a=10.720416
b=11.929841 c=5.397058 90.000000
90.000000 122.340000</span></div>
<div><span
style="font-family:monospace,monospace">NA
X=0.50000000 Y=0.50000000 Z=0.50000000<br>
Mn X=0.00000000 Y=0.00000000
Z=0.00000000</span></div>
<div><span
style="font-family:monospace,monospace">O
X=0.50170000 Y=0.22940000 Z=0.00000000</span></div>
<div><span
style="font-family:monospace,monospace">4
atoms per unit cell.<br>
</span></div>
<div><span
style="font-family:monospace,monospace"><br>
</span></div>
<div><span
style="font-family:monospace,monospace"><font
face="arial,helvetica,sans-serif">Thank
you, and have a nice day!</font></span><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span style="font-size:12.8px">Professor
Laurence Marks</span><br>
</div>
<div dir="ltr"><span style="font-size:12.8px">"Research
is to see what everybody else has seen, and
to think what nobody else has thought", </span><span
style="font-size:12.8px">Albert Szent-Gyorgi</span><br>
<a href="http://www.numis.northwestern.edu"
target="_blank" moz-do-not-send="true">www.numis.northwestern.edu</a> ; <span
style="font-size:12.8px">Corrosion in 4D: </span><a
href="http://MURI4D.numis.northwestern.edu"
style="font-size:12.8px" target="_blank"
moz-do-not-send="true">MURI4D.numis.northwestern.edu</a>
<div><span style="font-size:12.8px">Partner of
the CFW 100% program for gender equity, </span><a
href="http://www.cfw.org/100-percent"
style="font-size:12.8px" target="_blank"
moz-do-not-send="true">www.cfw.org/100-percent</a></div>
<div>Co-Editor, Acta Cryst A</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CANkSMZCzEm7H1F0zGpsevefWpy_gdaQ6xrqP+9m2H++jciFV=Q@mail.gmail.com"></blockquote>
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