<div dir="ltr">This is a debug line which should have been removed, but seems not to be. If needed, comment out the line<div><br></div><div>if(abs(Xtmp-.001d0).gt.1.d-6) print*,'Xtmp not one',Xtmp<br></div><div><br></div><div>in SRC_mixer/writestruct.f</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 10, 2018 at 1:00 PM, AJAY SINGH VERMA <span dir="ltr"><<a href="mailto:ajay_phy@hotmail.com" target="_blank">ajay_phy@hotmail.com</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">
<div id="m_5967870999707927819divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p style="margin-top:0;margin-bottom:0">Dear Sir, <br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Kindly help me to understand the message during the MSR1a structure optimization .After inserting the relevant parameter, first I initiate init_lapw process but during the SCF(MSR1a) cycle i got some message (not an
error) as i mention below. After the message scf cycle neither stop with error nor converge but running smoothly with out any further message. Kindly suggest me this kind of messages change the result.
<br>
</p>
<p style="margin-top:0;margin-bottom:0"></p>
<pre>start (Wed Jul 11 22:33:44 IST 2018) with lapw0 (999/999 to go)
cycle 1 (Wed Jul 11 22:33:44 IST 2018) (999/999 to go)
> lapw0 (22:33:44) 35.0u 0.1s 0:35.17 99.9% 0+0k 0+43072io 0pf+0w
> lapw1 -c (22:34:19) 1042.1u 11.2s 17:33.43 99.9% 0+0k 88+657104io 1pf+0w
> lapw2 -c (22:51:53) 82.4u 3.3s 1:25.77 99.9% 0+0k 0+68104io 0pf+0w
> lcore (22:53:19) 0.1u 0.0s 0:00.14 92.8% 0+0k 0+1296io 0pf+0w
> mixer (22:53:19) 0.9u 0.0s 0:01.00 98.0% 0+0k 0+59728io 0pf+0w
:ENERGY convergence: 0 0.00001 0
:CHARGE convergence: 0 0.0001 0
ec cc and fc_conv 0 0 0
cycle 2 (Wed Jul 11 22:53:20 IST 2018) (998/998 to go)
> lapw0 (22:53:20) :WARNING: VX .gt. +1.0 1.78841730934546 5.146711999011247E-004
28.6u 0.1s 0:28.80 99.9% 0+0k 0+43072io 0pf+0w
> lapw1 -c (22:53:49) 1028.7u 11.6s 17:20.44 99.9% 0+0k 0+593024io 0pf+0w
> lapw2 -c (23:11:09) 82.3u 3.4s 1:25.82 99.9% 0+0k 0+68008io 0pf+0w
> lcore (23:12:35) 0.1u 0.0s 0:00.14 100.0% 0+0k 0+1296io 0pf+0w
> mixer (23:12:35) Xtmp not one 1.849926922155102E-003
<b>Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003
Xtmp not one 1.849926922155102E-003</b>
0.9u 0.0s 0:00.98 97.9% 0+0k 0+59744io 0pf+0w
:ENERGY convergence: 0 0.00001 0
:CHARGE convergence: 0 0.0001 0
ec cc and fc_conv 0 0 0
cycle 3 (Wed Jul 11 23:12:37 IST 2018) (997/997 to go)</pre>
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<p style="margin-top:0;margin-bottom:0"><br>
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<p style="margin-top:0;margin-bottom:0">Thanks <br><span class="HOEnZb"><font color="#888888">
</font></span></p><span class="HOEnZb"><font color="#888888">
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Ajay Singh Verma<br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
</font></span></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div 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">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">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">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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