Dear all,<br>I am currently doing the calculation about the rare earth material Dy, and since I can't find the prevailing pseudopotential for Dy, I generate Dy pseudopotential by myself,with a <br>ld1.x input file as follows<br>
&input<br> title='Dy',<br> zed=66.0,<br> rel=2,<br> iswitch=3,<br> rlderiv=2.50,<br> eminld=-5.0,<br> emaxld=5.0,<br> deld=0.02,<br> nld=5,<br> config='[Xe] 4F10 6S2 5D0 6P0 '<br>
iswitch=3,<br> dft='LDA',<br> /<br> &inputp<br> pseudotype=3,<br> lloc=0,<br> file_pseudopw='Dy.LDA.UPF',<br> nlcc=.true.,<br> rcore=3.91516,<br> rcloc=5<br><br><br>
/<br>9<br>4F 4 3 6.00 0.00 2.10 2.40 2.50<br>4F 4 3 0.00 -0.20 2.10 2.40 2.50<br>4F 4 3 4.00 0.00 2.10 2.40 3.50<br>4F 4 3 0.00 -0.20 2.10 2.40 3.50<br>5D 3 2 0.00 0.00 1.90 2.30 2.50<br>
5D 3 2 0.00 -0.20 1.90 2.30 2.50<br>5D 3 2 0.00 0.00 1.90 2.30 1.50<br>5D 3 2 0.00 -0.20 1.90 2.30 1.50<br>6S 1 0 2.00 0.00 2.60 2.60 0.50<br><br>With this input file. I can definitely get the pseudopotential but with some warnings about <br>
Zero norm: self consistency problem; state: 2 (l= 3, j=3.5)<br> Zero norm: self consistency problem; state: 1 (l= 3, j=2.5)<br><br>but when I tried to calculate the band structure for the hexagonal Dy lattice,<br>
I can't get the right band structure.<br>I searched on the pwscf website and I find it says,
If X is one of the rare earths: please consider first if DFT is
suitable for your system!<br>SO can I ask what is the right system for the rare earth calculation?<br>and if somepeople have the experience about the rare earth pseudopotential calculation, please give me some<br>advices about the pseudopotential generating!!<br>
<br>Thanks a lot<br><br><br>Wen Shen<br>Ph. D candidate <br>Physics department<br>Georgetown University<br><br>