<HTML><BODY>On 26.03.2014 06:23, bruce.tian wrote: <br><blockquote style="color: #000000;" data-mce-style="color: #000000;">More larger values will make the core electrons leaking.</blockquote>Larger values of Rmt decrease the core electrons leakage. <br> <br><blockquote style="color: #000000;" data-mce-style="color: #000000;">Smaller volume will cause error in calculation.</blockquote>What error? <br><blockquote style="color: #000000;" data-mce-style="color: #000000;">NMhcpNi-6 <br>H LATTICE,NONEQUIV.ATOMS: 1 <br>MODE OF CALC=RELA unit=ang <br> 5.059270 5.059270 8.288348 90.000000 90.000000120.000000 <br>ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 <br> MULT= 2 ISPLIT= 4 <br> -1: X=0.66666667 Y=0.33333333 Z=0.25000000 <br>Ni NPT= 781 R0=0.00005000 RMT= 1.7400 Z: 28.0</blockquote>The file looks like a slightly distorted fcc Ni with lattice parameter 0.379 nm. Usual fcc Ni has 0.352 nm. So, when you further reduce the parameters a, b anc c for 7-8 %, you'll have the minimum. The Rmt could be taken larger. <br> <br>Best wishes <br> Lyudmila Dobysheva <br>------------------------------------------------------------------ <br>Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. <br>426001 Izhevsk, ul.Kirova 132 <br>RUSSIA <br>------------------------------------------------------------------ <br>Tel.:7(3412) 218988(office), 722529(Fax) <br>E-mail: <a class="moz-txt-link-abbreviated" href="mailto:lyu@ftiudm.ru" data-mce-href="mailto:lyu@ftiudm.ru">lyu@ftiudm.ru</a>, <a class="moz-txt-link-abbreviated" href="mailto:lyuka17@mail.ru" data-mce-href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a> (office) <br> <a class="moz-txt-link-abbreviated" href="mailto:lyuka17@gmail.com" data-mce-href="mailto:lyuka17@gmail.com">lyuka17@gmail.com</a> (home) <br>Skype: lyuka17 (home), lyuka18 (office) <br><a class="moz-txt-link-freetext" href="http://fti.udm.ru/content/view/25/103/lang,english/" data-mce-href="http://fti.udm.ru/content/view/25/103/lang,english/">http://fti.udm.ru/content/view/25/103/lang,english/</a> <br>------------------------------------------------------------------<br><br></BODY></HTML>