<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 try use ld1.x to generate pseudo potential of Sb atom. Here is the input file script,<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=0,<br> file_pseudopw='Sbrel.RRKJ3',<br> /<br>7<br>4D 3 2 4.00 0.00 2.60 2.60 1.50<br>4D 3 2
0.00 0.00 2.60 2.60 1.50<br>4D 3 2 6.00 0.00 2.60 2.60 2.50<br>4D 3 2 0.00 0.00 2.60 2.60 2.50<br>5P 4 1 2.00 0.00 2.60 2.60 0.50<br>5P 4 1 1.00 0.00 2.60 2.60 1.50<br>5S 1 0 2.00 0.00 2.60 2.60 0.50<br>------------------------------------------------------------------------------------------------------------<br>And the stopping message is:<br>---------------------------------------------------------------------------------------------------------------<br> program ld1 starts. version 3.2.3<br> today is 28May2008 at 10:51:31<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from ld1_setup : error #
2<br> mismatched all-electron/pseudo occupations<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>------------------------------------------------------------------------------------------------------------------------------------------------<br> Where is the wrong of the input file? Thank you.<br>Jiming An<br> <br></div></div><br>
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