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Wen 20 Dec 2017, 11:51 +04:00 "Dr. K. C. Bhamu" <<a href="//e.mail.ru/compose/?mailto=mailto%3akcbhamu85@gmail.com" target="_blank" rel="noopener noreferrer noopener noreferrer">kcbhamu85@gmail.com</a>>:<br style="border-left:1px solid #0857A6;margin:10px;padding:0 0 0 10px;"><blockquote style="border-left:1px solid #0857A6;margin:10px;padding:0 0 0 10px;"><div id=""><div class="js-helper_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix js-readmsg-msg_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div><div id="style_15137562750000000217_BODY_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div class="class_1513795389_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div dir="ltr"><div>I did renaming from v+c to a+c and below is the output now. But still I do not see whether it is helpful or Where are the optimised data? <br></div> Parabolic equation of state: info 3<br><div> E = x1 + x2(a-x3)^2<br> + x4(b-x5)^2 + x6(a-x3)(b-x5)<br></div></div></div></div></div></div></div></blockquote>this is the fitting equation.<br><blockquote style="border-left:1px solid #0857A6;margin:10px;padding:0 0 0 10px;"><div id=""><div class="js-helper_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix js-readmsg-msg_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div><div id="style_15137562750000000217_BODY_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div class="class_1513795389_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div dir="ltr"><div>Fitparameter are<br></div> -263105.007322 0.017876 10.796524 -0.021286 <div><div> 21.903355 0.174322</div></div></div></div></div></div></div></div></blockquote>these are x1,x2, ... x6.<br>x3=a, x5=c<br><br>| How to plot data?<br>I do not know if we have an automatic 3dim plotting in WIEN2k If you want to see the energy surface you need a 3-dimensional package. Sometimes I use gnuplot. But, here, I think, some slicing is better (by hands).<br>x optimize makes for you two sets of struct parameters. Look at them and chose a better presentation.<br><br> Best wishes<br> Lyudmila Dobysheva<br><br>Wed, Dec 20, 2017 at 11:59 AM, Lyudmila <span dir="ltr"><<a href="https://e.mail.ru/compose/?mailto=mailto%3alyuka17@mail.ru" target="_blank" data-mce-href="https://e.mail.ru/compose/?mailto=mailto%3alyuka17@mail.ru" rel="noopener noreferrer noopener noreferrer noopener noreferrer noopener noreferrer">lyuka17@mail.ru</a>></span> wrote:<br><blockquote style="border-left:1px solid #0857A6;margin:10px;padding:0 0 0 10px;"><div id=""><div class="js-helper_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix js-readmsg-msg_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div><div id="style_15137562750000000217_BODY_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div class="class_1513795389_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div dir="ltr"><div><div>19.12.2017 13:08, Dr. K. C. Bhamu wrote:<br><div class="gmail_extra_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><div class="gmail_quote_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix"><blockquote class="gmail_quote_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
1.<br><blockquote class="gmail_quote_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
I have optimized a doped AFM structure with option 8 [VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)]. > *bhamu@bhamu-pmc:~/wien_work/case$*e plot -a " "<br>
getting the below error:<br>
type "boa" for b/a or<br>
"coa" for c/a or<br>
"vol" for volume curve<br>
coa<br>
ls: No match.<br>
ls: No match.<br></blockquote>
I do not know this, but see below.<br>
2.<br><blockquote class="gmail_quote_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix_mailru_css_attribute_postfix" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
bhamu@bhamu-pmc:~/wien_work/case$*parabolfit_lapw *<br>
enter dimensionality (2-4) of fit:<br>
2<br></blockquote>
the parabolfit takes data for fitting from scf files, and the option dim=2 searches for *a+c*scf files, but 'x optimize' 8 makes files with mask *v+c*, so it tells you<br>
ls: No match<br>
ls: No match<br>
The files *ene and *latparam are zero, and you can see in the output that there are no points inside.<br>
Try and rename the files from *v+c*scf to *a+c*scf<br>
I think this should help.<br>
and the first point is surely also connected with the name of scf's files.<br></blockquote></div></div></div></div></div></div></div></div></div></div></blockquote>
Best regards,<br>Lyudmila<br>
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