<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"><<a href="mailto:ustc0200@gmail.com">ustc0200@gmail.com</a>></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)  returns errors, which says " ntyp too large, increase NSX",<br>
<br>how to solve  this error ? Thanks.<br><br><br><br><br>&control<br>         calculation='relax',<br>
         PSEUDO_DIR='./',<br>         prefix='GR',<br>         forc_conv_thr=1.0D-4,<br>        outdir='./',<br>/<br>&SYSTEM<br>         ibrav = 0,<br>         celldm(1) = 34.015070944,<br>         nat = 2,<br>

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

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

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

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

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

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

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