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Regarding the "foreach" error in WIEN2k 17.1 when starting directly
an iterative diagonalization, I believe you can safely ignore it if
it occurs only in cycle 1. It looks like this is because there is
not yet a case.vector/up/dn that the vec2old_lapw script can copy to
case.vector.old/up.old/dn.old. By ignoring the "foreach" message(s)
and from what is seen in the terminal, it seems like it is
performing full diagonalization in cycle 1 and continuing with
iterative diagonalization [1] after that just fine:<br>
<br>
username@computername:~/Desktop/TESTit$ ls<br>
TESTit.struct<br>
username@computername:~/Desktop/TESTit$ init_lapw -b<br>
...<br>
username@computername:~/Desktop/TESTit$ run_lapw -it<br>
hup: Command not found.<br>
LAPW0 END<br>
foreach: No match.<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>
<br>
A quote from [2], says:<br>
<br>
"Often the best performance can be obtained by first running to a
crude convergence, next doing a ``full diagonalization'' and finally
continuing iteratively to self consistency. (e. g. use first:
run_lapw -it -fc 10 and then run_lapw -it -fc 1)."<br>
<br>
So, if you happen to start an iterative diagonalization calculation
from a previous crude calculation, it looks like you will not have
the "foreach" error:<br>
<br>
username@computername:~/Desktop/TESTitcrude$ ls<br>
TESTitcrude.struct<br>
username@computername:~/Desktop/TESTitcrude$ init_lapw -b<br>
...<br>
username@computername:~/Desktop/TESTitcrude$ run_lapw -i 1<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>
<br>
> energy in SCF NOT CONVERGED<br>
username@computername:~/Desktop/TESTitcrude$ save_lapw -d crude_calc<br>
...<br>
username@computername:~/Desktop/TESTitcrude$ run_lapw -it<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 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>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-September/009717.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-September/009717.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://68.98.155.183:81/usersguide/7_SCF_cycle.html#SECTION05420000000000000000">http://68.98.155.183:81/usersguide/7_SCF_cycle.html#SECTION05420000000000000000</a><br>
<br>
<div class="moz-cite-prefix">On 11/7/2017 6:43 AM, chin Sabsu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:80238195.4899884.1510062238345@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div id="yiv7271746077">
<div id="yui_3_16_0_ym19_1_1510062214769_7530">
<div
style="color:#000;background-color:#fff;font-family:標楷體,
dfkai-sb;font-size:16px;"
id="yui_3_16_0_ym19_1_1510062214769_7529">
<div
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3794"><span
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3879">Thank
you Sir,</span></div>
<div
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3856"><span><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3878">
<div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7834"><span
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">runsp_lapw -it
gave me an error: foreach. So I am running with
runsp_lapw .... script. <br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7754"><span
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7755"><span
id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">If I run it with
Rkmax=6 then it does not show me any warning. At the
FAQ of Wienk page standard RMT for O is 6.5 but it
also gave me RKmax reduced warning.<br>
</span></div>
</div>
<div class="yiv7271746077qtdSeparateBR"
id="yui_3_16_0_ym19_1_1510062214769_7722"><br
clear="none">
<div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7979">If
someone advises me that I can take RKMAX=6 for O2
system then only I can proceed.</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7999"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_8019">I
do not have any good facility.</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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