<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div style="font-family: Helvetica, Arial, sans-serif; font-size: 13px;"><div>Respected Wien2k user,<br><br>This is my first email to the mailing list.<br>I am doing DFT calculations for LiGaTe2. <br><br>As per FAQ of Wien2k for a system having Li, RKmax 4.5 is enough: <a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html" rel="nofollow" target="_blank">http://susi.theochem.tuwien.ac .at/reg_user/faq/rkmax.html</a><br>I wanted to optimize this value and performed optimization for LiGaTe2.<br>I used two different kpoints: 500 and 1000 in FBZ for RKMax optimization and RKmax=7 for k-point optimization.<br><br><br>I
am worried as the optimized value of RKmax obtained 9-10.5 and RKmax
k-point optimization curve is not properly conversed and both the
optimization parameters, RKmax and k-points are certainly too high.<br><br><br><br>Below are my optimized parameters:<br><br><br>1. At k-points 500:<br><br>***********************<br>============================<br> rkmax: | Etotal:<br>===========|================ <br> <br> 4.5 -62173.36830033<br> 5.0 -62173.71216556<br> 5.5 -62173.91107680<br> 6.0 -62174.01784370<br> 6.5 -62174.07321427<br> 7.0 -62174.10037058<br> 7.5 -62174.11295891<br> 8.0 -62174.11860895<br> 8.5 -62174.12108970<br> 9.0 -62174.12214200<br> 9.5 -62174.12257779<br> 10.0 -62174.12275904<br> 10.5 -62174.12284153<br>press RETURN to continue<br><br><br><br> rkmax: | d_E:<br>===============|============== ===== <br># rKmax | d-Energy <br> 5.0 .34386523000000000000 <br> 5.5 .19891124000000000000 <br> 6.0 .10676690000000000000 <br> 6.5 .05537057000000000000 <br> 7.0 .02715631000000000000 <br> 7.5 .01258833000000000000 <br> 8.0 .00565004000000000000 <br> 8.5 .00248075000000000000 <br> 9.0 .00105230000000000000 <br> 9.5 .00043579000000000000 <br> 10.0 .00018125000000000000 <br> 10.5 .00008249000000000000 <br><br><div><br></div><div>2. At kpoints 1000K<br></div><div><br><br>***********************<br>============================<br> rkmax: | Etotal:<br>===========|================ <br> <br> 4.5 -62173.36682006<br> 5.0 -62173.71256762<br> 5.5 -62173.91087725<br> 6.0 -62174.01776660<br> 6.5 -62174.07338946<br> 7.0 -62174.10035670<br> 7.5 -62174.11295604<br> 8.0 -62174.11860749<br> 8.5 -62174.12108649<br> 9.0 -62174.12213685<br>press RETURN to continue<br><br><br><br> rkmax: | d_E:<br>===============|============== ===== <br># rKmax | d-Energy <br> 5.0 .34574756000000000000 <br> 5.5 .19830963000000000000 <br> 6.0 .10688935000000000000 <br> 6.5 .05562286000000000000 <br> 7.0 .02696724000000000000 <br> 7.5 .01259934000000000000 <br> 8.0 .00565145000000000000 <br> 8.5 .00247900000000000000 <br> 9.0 .00105036000000000000 <br><br></div><div>3. k-point optimization at RKMax 7<br><br><br>============================<br> Kpoint: | Etotal:<br>===========|================ <br> <br> 200 -62174.10034523<br> 250 -62174.10038947<br> 350 -62174.10037058<br> 550 -62174.10034257<br> 750 -62174.10038607<br> 1000 -62174.10035670<br> 1350 -62174.10037359<br> 1750 -62174.10037990<br>press RETURN to continue<br><br><br><br> Kpoint | d_E:<br>==============|=============== ==== <br># Kpoint | d-Energy <br> 250 .00004424000000000000 <br> 350 .00001889000000000000 <br> 550 .00002801000000000000 <br> 750 .00004350000000000000 <br> 1000 .00002937000000000000 <br> 1350 .00001689000000000000 <br> 1750 .00000631000000000000<br></div><div><br></div><div>Sir, could you please help me what is wrong here and what RKmax and k-points I should take for the system LiGaTe2?<br><br><br></div><div>Regards<br></div><div>Mr. Shahzad <br></div><div>PhD Scholar<br></div><div>GC University, Lahore<br></div>Pakistan<br></div></div></div></body></html>