<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><div><span style="background-color: transparent; font-size: 16px;">The more about the structure, the calculation detail and the computer configuration are as follows, please tell me what's wrong about my setting?</span><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span style="background-color: transparent; font-size: 16px;">Thank you!</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span style="background-color: transparent; font-size: 16px;"><br></span></div><div>The interface structure is:</div><div><span class="Apple-tab-span" style="white-space:pre">
</span>(AB)(AB)|(C)(C)</div><div>The lattice parameters are:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>a=b=c=20.928830</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>α=β=γ=90</div><div>The coordinates of the three atoms are:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-1: X=0.33431200 Y=0.33431200 Z=0.10000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-2: X=0.33431200 Y=0.33431200 Z=0.90000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-3: X=0.33431200 Y=0.66568800 Z=0.10000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-4: X=0.33431200 Y=0.66568800 Z=0.90000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-5: X=0.66568800 Y=0.33431200 Z=0.10000000</div><div><span class="Apple-tab-span"
style="white-space:pre"> </span>ATOM A-6: X=0.66568800 Y=0.33431200 Z=0.90000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-7: X=0.66568800 Y=0.66568800 Z=0.10000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-8: X=0.66568800 Y=0.66568800 Z=0.90000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM A-9: X=0.50000000 Y=0.50000000 Z=0.33431500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-1: X=0.50000000 Y=0.50000000 Z=0.10000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-2: X=0.50000000 Y=0.50000000 Z=0.90000000</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-3: X=0.33431200 Y=0.33431200 Z=0.33431500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-4: X=0.33431200 Y=0.66568800
Z=0.33431500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-5: X=0.66568800 Y=0.33431200 Z=0.33431500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-6: X=0.66568800 Y=0.66568800 Z=0.33431500</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM B-7: X=0.33431200 Y=0.33431200 Z=0.53431400</div><div><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-1: X=0.33431200 Y=0.66568800 Z=0.53431400</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-2: X=0.66568800 Y=0.33431200 Z=0.53431400</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-3: X=0.66568800 Y=0.66568800 Z=0.53431400</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-4: X=0.33431200 Y=0.50000000
Z=0.70000100</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-5: X=0.66568800 Y=0.50000000 Z=0.70000100</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-6: X=0.49896200 Y=0.33431200 Z=0.70000100</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-7: X=0.49896200 Y=0.66568800 Z=0.70000100</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ATOM C-8: X=0.49896200 Y=0.49896200 Z=0.53431400</div><div>The details for the calculations are:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>RMT=2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>nn-bondlenghth factor: 2</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>sgroup: 1(P1)</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Exchange Correlation Potential: PBE-GGA(Perdew-Burke-Ernzerhof
96)</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ENERGY to separate core and valence states: -6.0Ry</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>k-mesh: 9*9*3</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Perform spin-polarized calc.?: No</div><div>The computer configurations of Dell OptiPlex 990:</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>CPU：i7-2600 (4 cores, 8 threads, 3.4 GHz)</div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>Memory: 4GB (2x2GB)； DDR3 1333MHz SDRAM</div></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> </div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;">----<br>Best wishes!<br><br></div><div style="font-family: 'times
new roman', 'new york', times, serif; font-size: 12pt;">LI Yu<br>Wuhan Univ. of Sci. & Tech.<br> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">发件人：</span></b> Laurence Marks <L-marks@northwestern.edu><br> <b><span style="font-weight: bold;">收件人：</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">发送日期：</span></b> 2013年1月23日, 星期三, 7:32 上午<br> <b><span style="font-weight: bold;">主题:</span></b> Re: [Wien] Problem in the Interfacial energy calculation<br> </font> </div> <br><div id="yiv1989715917">Without more information nobody is going to be able to help you as we have no idea what your structure is, your
RMTs, your cell size, your computer speed, cores...and more. Probably you have these incorrect, but I am just guessing. For certain, whenever I see "-c" I start to suspect that the calculation has been incorrectly setup.<br>
<br><div class="yiv1989715917gmail_quote">On Tue, Jan 22, 2013 at 5:01 PM, Yu LI <span dir="ltr"><<a rel="nofollow" ymailto="mailto:mywien2k@yahoo.com.cn" target="_blank" href="mailto:mywien2k@yahoo.com.cn">mywien2k@yahoo.com.cn</a>></span> wrote:<br><blockquote class="yiv1989715917gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif;">
<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 style="white-space:pre-wrap;">
</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 style="white-space:pre-wrap;">
</span>(2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) <span style="white-space:pre-wrap;">
</span>(40/99 to go)</div>
<div><br>
</div>
<div>> lapw0 <span style="white-space:pre-wrap;">
</span>(00:27:18) 72.2u 0.8s 1:13.27 99.6% 0+0k 0+66936io 0pf+0w</div>
<div>> lapw1 -c <span style="white-space:pre-wrap;">
</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 style="white-space:pre-wrap;">
</span>(13:11:34) 1205.4u 135.2s 52:24.00 42.6% 0+0k 540041720+98032io 360pf+0w</div>
<div>> lcore<span style="white-space:pre-wrap;">
</span>(14:03:59) 0.2u 0.0s 0:00.34 91.1% 0+0k 1648+2528io 8pf+0w</div>
<div>> mixer<span style="white-space:pre-wrap;">
</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 style="white-space:pre-wrap;">
</span>(2013骞?01鏈?18鏃?鏄熸湡浜?14:04:04 CST) <span style="white-space:pre-wrap;">
</span>(39/98 to go)</div>
<div><br>
</div>
<div>> lapw0 <span style="white-space:pre-wrap;">
</span>(14:04:04) 74.0u 0.8s 1:15.34 99.3% 0+0k 3128+66960io 15pf+0w</div>
<div>> lapw1 -c <span style="white-space:pre-wrap;">
</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 style="white-space:pre-wrap;">
</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 style="white-space:pre-wrap;">
</span>(03:56:33) 0.2u 0.0s 0:00.35 77.1% 0+0k 1696+2528io 8pf+0w</div>
<div>> mixer<span style="white-space:pre-wrap;">
</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>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a rel="nofollow" target="_blank" href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
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