<div dir="ltr"><div><div><div><div><div><div><div>Dear wien2k experts,<br></div> I am doing optimization of monoclinic structure. I am getting error.<br><br></div> Firsrt attempt: I did reduction of RMT of 9% in initialization and give 1% change of mono clinic optimization. I got error in 11 th structure.<br><br></div> Second attempt: I did 1% reduction of RMT and 0.5% change in a in monoclinic optimization. I got error in 11 th structure.<br><br></div> third attempt: I did 5% reduction of RMT in initialization and give 1% change in monoclinic optimization. I got error in 11 th structure.<br><br><br></div> Every time I am getting same error which is given below:<br> <br> final_cal.vnsup -> ./final_cal_mon__10.0_default.vnsup<br> final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn<br> final_cal.r2v -> ./final_cal_mon__10.0_default.r2v<br> final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn<br><br>broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf, struct and input files saved under ./final_cal_mon__10.0_default<br><br>running dstart in single mode<br>DSTART ENDS<br>5.8u 0.0s 0:05.86 99.6% 0+0k 0+31328io 0pf+0w<br>0.5u 0.0s 0:00.60 98.3% 0+0k 0+16872io 0pf+0w<br>clmextrapol_lapw has generated a new final_cal.clmsum<br>hup: Command not found.<br> LAPW0 END<br>SECLR4 - Error<br><br>> stop error<br>ERROR status in final_cal_mon__11.0<br><br><br><br><br><br></div>Regards<br></div>wasim<br><div><div><div><br><br><br><br><br><br><br><br><br></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal <span dir="ltr"><<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.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><div><div><div><div><div><div>Dear Gavin,<br></div> As you suggested I tried with two possibilities.<br><br><br></div>Previously I did reduction of RMT 9% in intialization and give 1% change of a in the mono clinic optimization. I got error 11 th structure.<br><br></div>second attempt: I did 1% reduction of RMT and 0.5% change in a in monoclinic optimization . I got error in 11 th structure.<br><br></div>third attempt: I did 5% reduction of RMT in intialization and give 1% change in a in monoclinic optimization. I got error in 11 th structure.<br><br></div>If you have any suggestion, help me.<br><br></div>Regards<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888">wasim<br><div><div><div><div><div><div><br> <br></div></div></div></div></div></div></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 7, 2015 at 9:18 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 SECLR4 error can be due to a
problem with the struct file [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01225.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01225.html</a>
]. In your case, it seems to be for the struct file of the 11th
structure. Since you are changing the structure for the
optimization, the change to the structure may be too much. If the
problem is due to bad RMT values, you may have to adjust the RMT
values of the initial structure so that you have good RMT values
for all structure changes. If the problem is because the
structure has been distorted too much, you could start over with
the initial structure and see if a smaller structure change like
0.1% or 0.5% will work instead of 1%.<div><div><br>
<br>
On 4/7/2015 2:05 AM, wasim raja Mondal wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div>
<div dir="ltr">
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<div>Dear wien2k user,<br>
</div>
I am doing monoclinic
optimization option 7. I have chosen uption 7, structure 15
and change as 1%. It has run upto 10 structure then it
stopped with the following error message:<br>
<br>
final_cal.vnsdn ->
./final_cal_mon__10.0_default.vnsdn<br>
final_cal.r2v -> ./final_cal_mon__10.0_default.r2v<br>
final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn<br>
<br>
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*,
vsp*, vns*, scf, struct and input files saved under
./final_cal_mon__10.0_default<br>
<br>
running dstart in single mode<br>
DSTART ENDS<br>
5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w<br>
0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w<br>
clmextrapol_lapw has generated a new final_cal.clmsum<br>
hup: Command not found.<br>
LAPW0 END<br>
SECLR4 - Error<br>
<br>
> stop error<br>
ERROR status in final_cal_mon__11.0<br>
<br>
<br>
</div>
<div><br>
<br>
</div>
Regards<br>
</div>
wasim<br>
</div>
<br>
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