<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><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>Hi, all,<br> I want to generate pseudo potential of Sb atom. Here are the input script and wrong message:<br>--------------------------------------------------------------------------------------------------------<br>&input<br> title='Sb',<br> zed=51.,<br> rel=2,<br> rlderiv=2.80,<br> eminld=-5.0,<br> emaxld=5.0,<br> deld=0.02,<br> nld=5,<br> iswitch=3,<br> config='[Kr] 5s2 4d10 5p3 '<br> dft='PBE',<br> /<br> &inputp<br> pseudotype=3,<br> lloc=1,<br>
rcloc=10.0,<br> file_pseudopw='Sbrel.RRKJ3',<br> /<br>7<br>4D 3 2
5.0 0.00 2.60 2.60 1.50<br>4D 3 2 0.0 0.00 2.6 2.6 1.50<br>4D 3 2 5.0 0.00 2.60 2.60 2.50<br>4D 3 2 0.0 0.00 2.6 2.6 2.50<br>5S 1 0 2.0 0.00 2.60 2.60 0.50<br>5P 2 1 2.0 0.00 2.60 2.60 0.50<br>5P 2 1 1.0 0.00 2.60 2.60 1.50<br> ---------------------------------------------------------------------------------------------------------<br> program ld1 starts. version 3.2.3<br> today is 21May2008 at 13:26:23<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_psconfig : error #
1<br> occupations (j) wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>---------------------------------------------------------------------------------------------------------------------------------------------------------<br>Ask Proficient to fix it, Thanks.<br><br>Jiming An<br><br></div></div><br><br><a rel="nofollow" target="_blank" href="http://cn.mail.yahoo.com/"></a></div></div><br>
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