Hi,<br> I am looking through the ld1.x code to generate a ncpp for Ti element . <br>Taking the pseudo-configuration from the opium package, and suggestion of Paolo's PP notation, my calculations<br>alway complain "too many nodes". I have tried to change the rcut for the channels , and also set rho0 to nozero value to use
<br>4 bessel functions . All these settings seem no success . I also tried to set tm as true to use TM pseudo scheme , but the code <br>complains 'too many attempts' this time . Would you please give me some suggestion to deal with these situation ? any 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 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>