thank you , Eyvaz !<br><br><div><span class="gmail_quote">On 10/25/07, <b class="gmail_sendername">Eyvaz Isaev</b> <<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Please follow the Netiquette accepted in the forum: no<br>official call, just first name.<br><br>Besides,<br>> config='[Ar] 3d1 4s0 4p0'<br>looks strange. For Ti one has to treat semicore states<br>(3s^2 3p^6) as valence, too.
</blockquote><div>i just thought the code would take the setting card of &inputp as valence reference configuration. <br>I then changed the config setting to '[Ne] 3s2 3p6 3d1 4s0 4p0' , while the code complained again.
<br>i also tried to add more projector channels, such as<br><span style="font-weight: bold;">7</span><br style="font-weight: bold;"><span style="font-weight: bold;">3S 1 0 2.00 0.00 1.80 2.00</span><br style="font-weight: bold;">
<span style="font-weight: bold;">3S 1 0 0.00 0.05 1.80 2.00</span><br style="font-weight: bold;"><span style="font-weight: bold;">3P 2 1 6.00 0.00 2.00 2.00</span><br style="font-weight: bold;"><span style="font-weight: bold;">
3P 2 1 0.00 0.05 2.00 2.00</span><br style="font-weight: bold;"><span style="font-weight: bold;">3D 3 2 1.00 0.00 2.00 2.00</span><br style="font-weight: bold;"><span style="font-weight: bold;">4S 4 0 0.00
0.00 1.80 2.10</span><br style="font-weight: bold;"><span style="font-weight: bold;">4P 5 1 0.00 0.00
2.20 2.20</span><br> <br> it behaved as before, also gave me "too many nodes" . Such work is indeed tricky. <br></div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Bests,<br>Eyvaz.<br><br>--- lan haiping <<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>> wrote:<br><br>> Hi,<br>> I am looking through the ld1.x code to generate a<br>> ncpp for Ti element .
<br>> Taking the pseudo-configuration from the opium<br>> package, and suggestion of<br>> Paolo's PP notation, my calculations<br>> alway complain "too many nodes". I have tried to<br>> change the rcut for the
<br>> channels , and also set rho0 to nozero value to use<br>> 4 bessel functions . All these settings seem no<br>> success . I also tried to<br>> set tm as true to use TM pseudo scheme , but the<br>> code
<br>> complains 'too many attempts' this time . Would you<br>> please give me some<br>> suggestion to deal with these situation ¡© any<br>> comments<br>> are appreciated. my input is below!<br>> cheers,
<br>> hai-ping<br>><br>> cat > <a href="http://ti.in">ti.in</a> <<EOF<br>> &input<br>> title='Ti',<br>> zed=22.,<br>> rel=1,<br>> rlderiv=2.50,<br>> eminld=-
4.0,<br>> emaxld=4.0,<br>> deld=0.02,<br>> nld= 2,<br>> iswitch=3,<br>> config='[Ar] 3d1 4s0 4p0'<br>> dft='PBE',<br>> /<br>> &inputp<br>> pseudotype=2,
<br>> lloc= 1,<br>> rho0=0.01,<br>> file_pseudopw='Ti.RRKJ3.UPF',<br>> /<br>> 5<br>> 3S 1 0 2.00 0.00 1.80 2.00<br>> 3P 2 1 6.00 0.00 2.00 2.00<br>> 3D 3 2 1.00 0.00
2.00 2.00<br>> 4S 4 0 0.00 0.00 1.80 2.10<br>> 4P 5 1 0.00 0.00 2.20 2.20<br>> EOF<br>><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>> > _______________________________________________<br>> Pw_forum mailing list<br>
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<br>Prof. Eyvaz Isaev,<br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and<br>Condensed Matter Theory Group, Uppsala University, Sweden <a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se
</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around<br><a href="http://mail.yahoo.com">
http://mail.yahoo.com</a><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">
http://www.democritos.it/mailman/listinfo/pw_forum</a><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>