<div dir="ltr">Dear Lyudmila,<div><br></div><div> Yes you are right. The struct file was wrong. The atomic coordinates of the 2nd La atom has to be put like (1/3 2/3 1/4) & then there only 2 equivalent atoms created instead of 6 atoms as has been seen in the initial & wrong struct file. Now the simulation is running smoothly.</div><div><br></div><div>Thank you for your prompt response.</div><div><br></div><div>with regards,</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 2, 2015 at 7:06 PM, Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">02.10.2015 15:19, shamik chakrabarti wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Error in LAPW1<br>
'SELECT' - no energy limits found for atom 1 L= 0<br>
'SELECT' - E-bottom -200.00000 E-top -2.46455<br>
I am sending also the struct file herewith this mail.<br>
</blockquote>
<br></span>
The struct file that you sent does not pass even nn program.<br>
There are triple atoms:<br>
ATOM -2: X=0.33330000 Y=0.66670000 Z=0.25000000<br>
-2: X=0.33340000 Y=0.66670000 Z=0.25000000<br>
-2: X=0.33330000 Y=0.66660000 Z=0.25000000<br>
<br>
-2: X=0.66670000 Y=0.33330000 Z=0.75000000<br>
-2: X=0.66660000 Y=0.33330000 Z=0.75000000<br>
-2: X=0.66670000 Y=0.33340000 Z=0.75000000<br>
<br>
By the way, do pay attention to the rounding error (.33330000 should be .33333333 and .66670000 -> 66666667)<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div>
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