Dear Everyone,<br> I ran a ld1.x calculation with the following input file. And for the output, the ld1ps.wfc file, I got a similar results for both the 5s and 6s pseudo wavefunction which is not correct. Would anyone please give me a suggestion on what might have been the reason? here is the input file I used: <br>
<br clear="all"> &input<br> title='Cs',<br> zed=55.0,<br> iswitch=3,<br> rel=1,<br> dft='PBE',<br> config='[Kr] 4d10 5s2 5p6 6s1 ',<br><br> rlderiv=4.30,<br> eminld=-8.0,<br>
emaxld=3.0,<br> deld=0.01d0,<br> nld=3,<br>/<br> &inputp<br> lloc=0,<br> pseudotype=3,<br> rho0=0.01,<br> file_pseudopw='Cs.uspp-tb.UPF'<br>/<br>4<br>6S 1 0 1.00 0.00 4.30 4.50<br>
6S 1 0 0.00 0.10 4.00 4.50<br>5P 2 1 6.00 0.00 1.60 1.60<br>5S 1 0 2.00 0.00 1.40 1.40<br><br>Regards,<br> <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br>
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