<br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span><br>
Date: Sat, Jul 10, 2010 at 5:09 PM<br>Subject: Re: [Wien] c/a optimization<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br><br><br>Dear Peter Blaha Sir,<div>
<br></div><div> should we change the indices in case.in0 to 0 0 0 and run the <b>c/a optimization again? </b>or after changing the indices what command we should give?</div>
<div><br></div><div>Sir what is the meaning of <span style="font-family:arial, sans-serif;font-size:13px;border-collapse:collapse"><b>ifft parameters?</b></span></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse"><b><br>
</b></span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse"><b><span style="font-weight:normal">Sir actually we are giving an input structure having a c/a ratio 1.25 <b><p class="MsoNormal" style="display:inline !important">
<span style="font-weight:normal">and expecting to get a ratio of 3.75. This thing we are doing because we are giving an known structure as input and want to find the structure of a new material. This material is formed due to the replacement of one atom in A2BCO4 structure (c atom) by another atom say D and there is a material ABDO4 having c/a ratio 3.75.......although it is quite possible that ABDO4 and A2BDO4 have different c/a ratio....our aim is only to obtained stable c/a ratio for A2BDO4 structure.</span></p>
</b></span></b></span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse"><br></span></font></div><div><b><span style="font-weight:normal"><b><p class="MsoNormal" style="display:inline !important">
<span style="font-weight:normal"></span></p></b></span></b><font face="arial, sans-serif"><span style="border-collapse:collapse">with best regards,</span></font></div><div><div></div><div class="h5">
<div><font face="arial, sans-serif"><span style="border-collapse:collapse"><br></span></font><div class="gmail_quote">On Sat, Jul 10, 2010 at 4:27 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Change the indices in case.in0 to eg. 0 0 0 (this will recalculate<br>
the required ifft parameters).<br>
<br>
However: Please THINK what you are doing ???<br>
What is the meaning of changing c/a by factors of 3,4,5 .... ???<br>
Usually you change c/a by a few percent; i.e. 3% but not 300% !!!<br>
<div><div></div><div><br>
<br>
> I was doing c/a optimization for an<br>
> A2BCO4 type compound. The optimize.job file was created for structures<br>
> having c/a 100%, 200%, 300% and 400% increased value than the input c/a..<br>
> The program calculates structures having c/a 100% and 200% more than input<br>
> c/a but stopped after that by showing the following error:<br>
><br>
> 'SETFF1' - ifft too small in xcpot3<br>
> 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN<br>
> XCPOT3<br>
> 'SETFF1' - KKK= 0 0<br>
> 45<br>
> 'SETFF1' - IIx= 0 0<br>
> 45<br>
> 'SETFF1' - IFFT= 108 96<br>
> 90<br>
><br>
> I was chosen c/a value for more than 300% , 400% than the input c/a. This<br>
> was done as I beliveed that the compound should have much larger c/a ratio<br>
><br>
> My question is what is the meaning of this error and how to remove it. Any<br>
> response will be greatly appreciated. Thanks in advance.<br>
><br>
> with regards,<br>
> --<br>
> Shamik Chakrabarti<br>
> Research Scholar<br>
> Dept. of Physics & Meteorology<br>
> Material Processing & Solid State Ionics Lab<br>
> IIT Kharagpur<br>
> Kharagpur 721302<br>
> INDIA<br>
><br>
<br>
<br>
</div></div> P.Blaha<br>
--------------------------------------------------------------------------<br>
<font color="#888888">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>
</div></div></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>