<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div><br>yes it is an isolated system</div><div><br></div><div>this cell had been used to calculate other models kpoint has already been tested to reach the convergence</div><div><br></div><div>i just want a free energy of O2 right away so i copy the cell and modify the molecule and its location directly</div><div><br>在 2014年4月28日，19:34，Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> 写道：<br><br></div><blockquote type="cite"><div>
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<div class="moz-cite-prefix">On 04/28/2014 10:52 AM, Junxiang Chen
wrote:<br>
</div>
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<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">Input
file (O) almost the same as O2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
ibrav = 12,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
celldm(1) = 16.0348541363689,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
celldm(2) = 1.52752767,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
celldm(3) = 2.665651575,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
celldm(4) = -0.3273333438252,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
nat = 1,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
ntyp = 1,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
ecutwfc = 45,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
ecutrho = 400,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
occupations = 'smearing' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
degauss = 0.01,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
smearing = 'methfessel-paxton' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
nspin = 2,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
starting_magnetization(1) = 1,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
electron_maxstep = 200,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
conv_thr = 1.D-6,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
mixing_beta = 0.4,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
mixing_mode = 'local-TF' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US"> /<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
&IONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
ion_dynamics = 'bfgs' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US"> /<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
O 15.9994 O.pbe-rrkjus.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">ATOMIC_POSITIONS
crystal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">O
0.217969593 0.389882242 0.401960243<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">K_POINTS
automatic<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D" lang="EN-US">
5 5 2 0 0 0</span></p>
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<br>
<br>
Sorry, I only just noticed the K_POINT... why are you using anything
different from Gamma? This is supposed to be an isolated system,
isn't it?<br>
<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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