Dear Paulatto<br>Thank you very much.<br>I paste the whole input now.<br> &input<br> iswitch=3,<br><br> rlderiv=1.5,<br> eminld=-8.0,<br> emaxld=5.0,<br> deld=0.01d0,<br> nld=3,<br>
<br> rel=1,<br> zed=22.0,<br> config="[Ne] 3s2 3p6 3d2 4s2 4p-1"<br> dft='PBE',<br> /<br> &inputp<br> lloc=1,<br> pseudotype=1,<br> file_pseudopw='Ti-pbe-semi.UPF',<br>
zval=12.0,<br> tm = .true.<br> /<br>5<br>3S 1 0 2.00 0.00 2.20 2.20<br>3P 2 1 6.00 0.00 2.20 2.20<br>3D 3 2 2.00 0.00 2.20 2.20<br>4S 1 0 2.00 0.00 2.40 2.40<br>4P 2 1 0.00 -0.10 2.40 2.40<br>
<br><br><div class="gmail_quote">2011/6/20 Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
In data 20 giugno 2011 alle ore 14:19:11, Fen Hong <<a href="mailto:gm030212@gmail.com">gm030212@gmail.com</a>> ha<br>
scritto:<br>
> The input file is<br>
<br>
Dear Fen Hong,<br>
the part of the input you attached is perfectly correct; the error must be<br>
in the rest of the input.<br>
<br>
best regards<br>
<br>
<br>
--<br>
<font color="#888888">Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6<br>
phone: +33 (0)1 44275 084 / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
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