[Pw_forum] Pu pseudopotential generation

[Axel Kohlmeyer]

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.