<div dir="ltr">The error information is so obviously !!<br>You mistake the ntyp setting with natom parameter !<br>why do you believe a system with 2 atoms can have <br>82 types ?<br><br><div class="gmail_quote">On Mon, Sep 15, 2008 at 2:44 PM, Zhu Xi <span dir="ltr">&lt;<a href="mailto:ustc0200@gmail.com">ustc0200@gmail.com</a>&gt;</span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div dir="ltr">Hi users<br><br>I caculate 82 toms, but the code( V3.2.3)&nbsp; returns errors, which says &quot; ntyp too large, increase NSX&quot;,<br>
<br>how to solve&nbsp; this error ? Thanks.<br><br><br><br><br>&amp;control<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; calculation=&#39;relax&#39;,<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; PSEUDO_DIR=&#39;./&#39;,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; prefix=&#39;GR&#39;,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; forc_conv_thr=1.0D-4,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; outdir=&#39;./&#39;,<br>/<br>&amp;SYSTEM<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ibrav = 0,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; celldm(1) = 34.015070944,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nat = 2,<br>

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ntyp = 82,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ecutwfc = 50.0 ,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nosym = .true. ,<br>/<br>&amp;electrons<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; conv_thr&nbsp;&nbsp;&nbsp; = 1.D-6,<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; mixing_beta = 0.5D0,<br>/<br>CELL_PARAMETERS<br>&nbsp;&nbsp;&nbsp;&nbsp; 1.0&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.000000000<br>

&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.68333333&nbsp;&nbsp;&nbsp; 0.000000000<br>&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp; 0.6666666<br>ATOMIC_SPECIES<br>&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp;&nbsp; 12.00000&nbsp; C.pz-vbc.UPF<br>&nbsp;&nbsp;&nbsp; H&nbsp;&nbsp;&nbsp;&nbsp; 1.00&nbsp;&nbsp;&nbsp;&nbsp; H.pz-vbc.UPF<br>ATOMIC_POSITIONS (crystal)<br>H&nbsp;&nbsp; 0.8789045011003104&nbsp;&nbsp; 0.0999999999999998&nbsp;&nbsp; 0.4999999999999997<br>

H&nbsp;&nbsp; 0.8789045011003104&nbsp;&nbsp; 0.3000000000000000&nbsp;&nbsp; 0.4999999999999997<br>H&nbsp;&nbsp; 0.1210954988996892&nbsp;&nbsp; 0.9000000000000001&nbsp;&nbsp; 0.4999999999999998<br>H&nbsp;&nbsp; 0.1210954988996892&nbsp;&nbsp; 0.6999999999999997&nbsp;&nbsp; 0.4999999999999998<br>H&nbsp;&nbsp; 0.1210954988996892&nbsp;&nbsp; 0.0999999999999999&nbsp;&nbsp; 0.4999999999999999<br>

H&nbsp;&nbsp; 0.1210954988996892&nbsp;&nbsp; 0.3000000000000002&nbsp;&nbsp; 0.4999999999999999<br>H&nbsp;&nbsp; 0.8789045011003104&nbsp;&nbsp; 0.9000000000000000&nbsp;&nbsp; 0.4999999999999998<br>H&nbsp;&nbsp; 0.8789045011003104&nbsp;&nbsp; 0.6999999999999996&nbsp;&nbsp; 0.4999999999999998<br>H&nbsp;&nbsp; 0.8789045011003112&nbsp;&nbsp; 0.4999999999999999&nbsp;&nbsp; 0.4999999999999998<br>

H&nbsp;&nbsp; 0.1210954988996885&nbsp;&nbsp; 0.4999999999999999&nbsp;&nbsp; 0.4999999999999998<br>H&nbsp;&nbsp; 0.3621981616111121&nbsp;&nbsp; 0.4999999999999999&nbsp;&nbsp; 0.2083333333333333<br>H&nbsp;&nbsp; 0.6378018383888874&nbsp;&nbsp; 0.4999999999999999&nbsp;&nbsp; 0.2083333333333332<br>H&nbsp;&nbsp; 0.4311263939444431&nbsp;&nbsp; 0.3252703332520321&nbsp;&nbsp; 0.2083333333333333<br>

H&nbsp;&nbsp; 0.5688736060555563&nbsp;&nbsp; 0.6747296667479678&nbsp;&nbsp; 0.2083333333333332<br>H&nbsp;&nbsp; 0.5688736060555563&nbsp;&nbsp; 0.3252703332520321&nbsp;&nbsp; 0.2083333333333332<br>H&nbsp;&nbsp; 0.4311263939444431&nbsp;&nbsp; 0.6747296667479678&nbsp;&nbsp; 0.2083333333333332<br>C&nbsp;&nbsp; 0.2238810822533565&nbsp; -0.0000000000000001&nbsp;&nbsp; 0.4999999999999997<br>

C&nbsp;&nbsp; 0.4605477489200225&nbsp; -0.0000000000000001&nbsp;&nbsp; 0.4999999999999998<br>C&nbsp;&nbsp; 0.6972144155866894&nbsp; -0.0000000000000001&nbsp;&nbsp; 0.4999999999999996<br>C&nbsp;&nbsp; 0.7761189177466430&nbsp; -0.0000000000000001&nbsp;&nbsp; 0.4999999999999996<br>C&nbsp;&nbsp; 0.5394522510799771&nbsp; -0.0000000000000001&nbsp;&nbsp; 0.4999999999999998<br>

............<br><br><br><br><br></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>

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