<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hello everyone. I am trying to do a pseudopotencial PBE fully
relativistic for Co, but I'm having some difficulties.
Could someone check my input to detect the error? <br><br> &input<br> title='Co',<br> zed=27.,<br> rel=2,<br> config='[Ar] 3d7.0 4s2.0 4p0.0',<br> iswitch=3,<br> dft='PBE'<br> /<br> &inputp<br> lloc=0,<br> pseudotype=3,<br> file_pseudopw='Co.rel-pbe-rrkjus.UPF',<br> nlcc=.true.,<br> rcore=0.9,<br> author='ASA',<br> /<br>7<br>4P 2 1 0.00 -0.10 2.40 2.40 0.50<br>4P 2 1 0.00 -0.10 2.40 2.40 1.50<br>3D 3 2 4.00 0.00 1.50 2.10 1.50<br>3D 3 2 0.00 -0.20 1.50 2.10 1.50<br>3D 3 2 3.00 0.00 1.50 2.10 2.50<br>3D 3 2 0.00 -0.20 1.50 2.10
2.50<br>4S 1 0 2.00 0.00 2.20 2.20 0.50<br><br><br><br> Sincerely<br><br>A. S. Santos - Universidade Federal Fluminense <br>Rio de Janeiro - Brasil<br></td></tr></table><br>
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