Re: [SIESTA-L] pseudopotential and basis set for Zn with semicorestates
Yes, Andrei is absolutely right: Zn is not a good example of using SZ for semicore - it's d-states overlap with s-band, and therefore should be more considered as valence. SZ should be OK for such elements as As or Ga, where these states are located deeper in energy, and therefore are more localized. But in any case, as Andrei pointed out, everything depends on what you would like to obtain, and you should always check your particular desired quantity for convergence. (I saw results of big supercell calculations, where people freeze Zn 3d, putting it in pseudopotential. However, I would not recomment that ...) Thanks for your comment, Andrei! Vladimir. Andrei Postnikov wrote: On Fri, 26 Jan 2007, Vladimir Timochevski wrote: | Usually semicore states are quite localized, and from my experience a SZ-type | of orbitals is sufficient for them. So, in case of Zn (3d10 semicore states) | put something like | %block PAO.Basis | Zn 2 | n=4 0 2 P | 0.0 0.0 | 1.0 1.0 | n=3 2 1 | 0.0 | 1.0 | %endblock PAO.Basis | This will give you 2 4s-orbitals, 3 4p-orbitals, and 5 3d-orbitals. Cutoff | radii will be generated automatically. Dear Vladimir: This is indeed a quite risky advise... of course the final decision depends on what you are doing and level of accuracy you need. You'll probably get the position of Zn3d band right with SZ, but lattice parameter, elastic propeties, and phonons could be quite off. 3d of Zn is hardly a good semicore, it is really too close and contribute substantially to bondings. Best regards, Andrei
Re: [SIESTA-L] PDOS
Just a small remark to Fedwa's reply: .PDOS is not a real-space distribution file. It contains DOS vs. Energy for each orbital in XML format. So, another processing utility should be used to visualize it. Vladimir. Fedwa El-Mellouhi wrote: Hi, You can view .PDOS and .LDOS in the same way as .RHO files thate are all binary files written in the same format. Now depending on the visualization program you want to use to see 3d plots : 1- You can use Molekel, for that use grid2cube utility that comes in Util directory of Siesta 2-XCrySDen, you can ask for this conversion tools from [EMAIL PROTECTED] 3- OpenDx, actually used n my group, we developed a tool siesta2dx to view densities. The advantage is that non orthogonal cells can be viewed too, and you can get 2D contour plots too, as you can change the plane orientation as it suits you. If you want to use it , attached our utility, the way it works is well explained in the README file. Regards Fedwa Le 26 juil. 05, à 11:27, navaratnarajah kuganathan a écrit : Dear Users, I would appreciate ,if you let me know 1. How could I see the PDOS plot and LDOS plot from the Systemlabel.PDOS and System Label LDOS. 2.How could I open to see the Charge densities from Systelabel.RHO and Systemlabel.DRHO Sincerely Kugan *** Fedwa El-Mellouhi tél: +1 (514) 343-6111 ext:1088 Ph. D. Studentfax: +1 (514) 343-2071 Département de physique Université de Montréal C.P. 6128, succ. Centre-ville Montréal (Québec) H3C 3J7 Canada[EMAIL PROTECTED] ***
