<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><div style="font-family: arial; font-size: 14px; line-height: 23px;"><span style="line-height: 1.7;">Hi, Everybody,</span></div><div style="font-family: arial; font-size: 14px; line-height: 23px;"><div><br></div><div>When I did the calculation of the interfical energy, I cannot tolerate the time-consuming process of the SCF.</div><div>It took 14 hours to finish just one iteration, and there was over 90 iterations. My god!</div><div><br></div><div>I want to know, if there are some keys in the setting to do the calculation of the interfacial energy? My setting is normal</div><div> and almost accept all the recommendations which wien2k giving in every step. And the k-mesh is settted as 9*9*3, the model</div><div>of the interface is 2 layers, just like AA|BB, without vacuum layer.</div><div>The part of dayfile is as
follows.</div><div><br></div><div>Thank you!</div></div><div style="font-family: arial; font-size: 14px; line-height: 23px;"><br></div><div style="font-family: arial; font-size: 14px; line-height: 23px;">--</div><div style="font-family: arial; font-size: 14px; line-height: 23px;">Best wishes!</div><div style="font-family: arial; font-size: 14px; line-height: 23px;"><br>LI Yu<div>Wuhan University of Sci. & Tech.</div><div><div>_________________________</div><div>BTW:</div><div>1) I am running WIEN2k_11.1 (Release 5/4/2011) on a machine of type Dell OptiPlex 990 with operating system Ubuntu, fortran compiler ifort and math libraries Intel MKL.</div><div>2) Part of Dayfile:</div><div>******</div><div> start <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) with lapw0 (40/99 to go)</div><div><br></div><div> cycle 1 <span
class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(40/99 to go)</div><div><br></div><div>> lapw0 <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(00:27:18) 72.2u 0.8s 1:13.27 99.6% 0+0k 0+66936io 0pf+0w</div><div>> lapw1 -c <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(00:28:31) 45496.0u 117.8s 12:43:02.35 99.6% 0+0k 248+21723056io 2pf+0w</div><div>> lapw2 -c <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(13:11:34) 1205.4u 135.2s 52:24.00 42.6% 0+0k 540041720+98032io 360pf+0w</div><div>> lcore<span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(14:03:59) 0.2u 0.0s 0:00.34 91.1% 0+0k 1648+2528io 8pf+0w</div><div>>
mixer<span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(14:04:00) 1.6u 0.7s 0:03.25 73.2% 0+0k 43616+102432io 32pf+0w</div><div>:ENERGY convergence: 0 0.001 0</div><div>:CHARGE convergence: 0 0.0000 0</div><div>ec cc and fc_conv 0 1 1</div><div><br></div><div> cycle 2 <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(2013骞?01鏈?18鏃?鏄熸湡浜?14:04:04 CST) <span class="yiv2072929860Apple-tab-span" style="white-space: pre;">
</span>(39/98 to go)</div><div><br></div><div>> lapw0 <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(14:04:04) 74.0u 0.8s 1:15.34 99.3% 0+0k 3128+66960io 15pf+0w</div><div>> lapw1 -c <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(14:05:20) 46560.1u 120.5s 13:00:51.22 99.6% 0+0k 4512+21706696io 20pf+0w</div><div>> lapw2 -c <span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(03:06:11) WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.111909667935781 </div><div> -0.111909660688887 139.499985070752 139.500000328804 </div><div>1203.7u 132.1s 50:20.90 44.2% 0+0k 539624728+98024io 303pf+0w</div><div>> lcore<span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(03:56:33)
0.2u 0.0s 0:00.35 77.1% 0+0k 1696+2528io 8pf+0w</div><div>> mixer<span class="yiv2072929860Apple-tab-span" style="white-space: pre;"> </span>(03:56:34) 1.6u 0.7s 0:04.22 55.2% 0+0k 77672+102432io 41pf+0w</div><div>:ENERGY convergence: 0 0.001 0</div><div>:CHARGE convergence: 0 0.0000 0</div><div>ec cc and fc_conv 0 1 1</div><div>******</div></div></div></div></div></body></html>