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<div class="moz-cite-prefix">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 class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">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 class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html</a>
]?<br>
<br>
On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:<br>
</div>
<blockquote
cite="mid:CAC+4iu0GZ41Fy9iFUxGHLzhLvKdzwX9Y6+qN_bm4w=e_CZPAtA@mail.gmail.com"
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 style=""><b style=""><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 style=""><b style=""><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 style=""><span style="font-size:16px"><b>runsp_lapw -p -so
-i 100 -ec 0.0000000001 -cc 0.0001 -NI &</b></span><br>
</div>
<div style=""><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>
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