On Sat, 6 May 2006, Dmitry Korotin wrote: DK> Dear ESPRESSO users, DK> I'm trying to generate ultrasoft pseudopotential for Pu (with ld1.x code). DK> This is my first attempt to generate some pseudo, so there are could DK> be some stupid errors in input file.
dear dmitry, generation of pseudopotentials is process that - while usually not complicated in the individual steps - requires a lot of experience and care to get right for complicated elements. i would strongly suggest you start with working through some of the simple examples in the quantum esperesso code, but especially with a tutorial like the one from the fhi98PP homepage at http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/ before you create potential files from scratch. once you've digested that, you'll easily understand the problem with your input, i.e. what is a good value for the cutoff radius and how you can find it out. in general, you are in for some trouble, because DFT is notoriously bad at getting complicated spin states right for d- and f-electrons. so i can only recommend to carefully check whether you are getting useful results at all. i also would recommend, you start testing with a simpler to create potential type, e.g. a scalar-relativistic norm-conserving pseudopotential. best regards, axel DK> My input file is: DK> &input DK> title = 'Pu', DK> zed = 94.0, DK> rel = 2, DK> iswitch = 3, DK> xmin=-7 DK> beta=0.1 DK> rmax=250 DK> dft='PBE' DK> prefix = 'Pu' DK> config = '[Rn] 5f5 6d1 7s0' DK> / DK> &inputp DK> pseudotype = 3 DK> file_pseudopw = 'Pu.rel.us.upf' DK> lloc = -1 DK> rcloc = 1.5 DK> rho0 = 0.01 DK> nlcc = .true. DK> / DK> 14 DK> 6S 1 0 2.00 0.00 1.40 1.40 0.0 DK> 6P 2 1 2.00 0.00 1.70 1.70 0.5 DK> 6P 2 1 0.00 0.05 1.70 1.70 0.5 DK> 6P 2 1 4.00 0.00 1.70 1.70 1.5 DK> 6P 2 1 0.00 0.10 1.70 1.70 1.5 DK> 6D 3 2 1.00 0.00 2.35 2.35 1.5 DK> 6D 3 2 0.00 0.10 2.35 2.35 1.5 DK> 6D 3 2 0.00 0.00 2.30 2.30 2.5 DK> 6D 3 2 0.00 0.10 2.30 2.30 2.5 DK> 5F 4 3 5.00 0.00 1.10 1.10 2.5 DK> 5F 4 3 0.00 0.10 1.10 1.10 2.5 DK> 5F 4 3 0.00 0.00 1.10 1.10 3.5 DK> 5F 4 3 0.00 0.10 1.10 1.10 3.5 DK> 7S 5 0 0.00 -.10 3.20 3.20 0.0 DK> DK> And the error is: DK> DK> Wfc 6P rcut= 1.700 Estimated cut-off energy= 61.49 Ry DK> l= 1 ns= 2 Node at 0.42494532 DK> This function has 1 nodes for 0 < r < 1.702 DK> DK> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% DK> from gener_pseudo : error # 1 DK> too many nodes DK> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% DK> DK> stopping ... DK> DK> Could anyone tell me, is there any critical mistakes in my input and DK> how should I solve this problem? DK> Or may be someone have input files for other actinides (as examples)? DK> DK> Thank you in advance, DK> Dmitry Korotin. DK> _______________________________________________ DK> Pw_forum mailing list DK> Pw_forum at pwscf.org DK> http://www.democritos.it/mailman/listinfo/pw_forum DK> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
