<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear authors of pwscf:<br>I want to generate Sb atom pseudo potential, so, I read the document and the examples carefully. Here is the script of example As:<br>------------------------------------------------------------------------------------------------------------------------------------<br>&input<br> title='As',<br> zed=33.,<br> rel=2,<br> rlderiv=2.50,<br> eminld=-4.0,<br> emaxld=4.0,<br> deld=0.02,<br> nld=5,<br> iswitch=3,<br> config='[Ar] 3d10 4s2 4p3 4d-1'<br> dft='LDA',<br> /<br> &inputp<br> pseudotype=2,<br> lloc=2,<br> file_pseudopw='Asrel.RRKJ3',<br> /<br>5<br>4S 1
0 2.00 0.00 2.20 2.20 0.50<br>4P 2 1 2.00 0.00 2.20 2.20 0.50<br>4P 2 1 1.00 0.00 2.20 2.20 1.50<br>4D 3 2 0.00 0.05 2.30 2.30 1.50<br>4D 3 2 0.00 0.05 2.30 2.30 2.50<br>------------------------------------------------------------------------------------------------------------------------------------------------<br>But I can not understand why the script has two 4P rows and two 4D rows. Could you explain them for me ? Thank you.<br>Jiming An<br><br> <br></div></div><br>
<hr size=1><a href="http://cn.mail.yahoo.com/"> 雅虎邮箱，您的终生邮箱！</a></body></html>