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[Simon Blackburn <simon.blackburn@umontreal.ca>]

Cerium actually needs LDA+U to be correctly described. You could take a look at PRB 77, 155104 (2008) by B. Amadon, F. Jollet and M. Torrent. 

Your pseudo might be good for another system however.

Simon Blackburn

> Date: Thu, 7 May 2009 18:25:02 +0200
> To: forum@abinit.org
> From: shipeng_2000@163.com
> Subject: [abinit-forum] cerium PAW PP generation using atompaw
>
> Hello everyone,
>
> I'm learning to use atompaw & atompaw2abinit , and wanted to generate a PAW
> PP rare earth element cerium. The following is my input file with some
> comments :
> Ce 58 !definition of atom cerium
> GGA-PBE scalarrelativistic loggrid 2001 !All-electrons calc.:GGA-PBE
> -log.grid with 2001 grids
> 6 5 5 4 0 !max. n per angular momentum: !6s2
> 5p6 5d1 4f1
> 5 1 6 ! semi core 5p:
> occ=6
> 5 2 0 ! 5d:
> occ=0
> 4 3 0 ! 4f:
> occ=0
> 6 0 0 ! 6s:
> occ=0
> 0 0 0 !End of occupation section
> c !1s: core state
> c !2s: core state
> c !3s: core state
> c !4s: core state
> v !5s valence
> v !6s valence
> c !2p: core state
> c !3p: core state
> c !4p: core state
> v !5p valence
> c !3d: core state
> c !4d: core state
> v !5d valence
> v !4f valence
> 3 !max. l for partial wave basis
> 2.45 2.45 2.45 2.45 !r_paw, r_shape,r_vloc,r_core(a.u.)
> default is rpaw
> n
> y !add an additional p partial wave ?
> yes
> -2.0
> n
> y !add an additional d partial wave ?
> yes
> 2.0
> n
> y !add an additional f partial wave ?
> yes
> 2.3
> n
> custom polynom vanderbiltortho besselshape!PS scheme, RRKJ PW+sinc shape func.
> 4 0 ultrasoft !simple bessel vloc
> 2.45 ! r_c matching radius for first s
> partial wave
> 2.45 ! r_c matching radius for second s
> partial wave
> 2.45 ! r_c matching radius for first p
> partial wave
> 2.45 ! r_c matching radius for second p
> partial wave
> 2.45 ! r_c matching radius for first d
> partial wave
> 2.45 ! r_c matching radius for second d
> partial wave
> 1.55 ! r_c matching radius for first f
> partial wave
> 2.45 ! r_c matching radius for second f
> partial wave
> 0
>
> although " evale" and all the curves plotted by logderiv* and wfn* files seem
> to be good. Using the PP file generated by this file, I did some tests such as
> equilibrium lattice constants and bulk modulous of both gamma cerium and ceria
> , the results are not physical both in GGA and GGA+U scheme. And I could not
> reproduce the results in paper[PRB_77_155104(2008)] ,here is my test abinit
> script:
> # geometry optimization of gamma cerium
> # option for output
> enunit 2
> prtden 1
>
> #spin
> nspinor 1
> nspden 1
> nsppol 1
>
> # PAW-related options
> pawecutdg 40.0
> #usepawu2 1
> #lpawu2 3
> #upawu2 6.1 eV # U
> #jpawu2 0.7 eV # J
>
> # parameters controning the convergence
> ecut 16
> ecutsm 0.5
> #nband 20
> occopt 7 # Gaussian smearing
> tsmear 0.005 # for f orbital electron
>
> # option for the choice of calculations
> ixc 11
> nstep 200
> iscf 17
> toldfe 1.0d-10
>
> # cell optimization
> optcell 1
> ionmov 3
> ntime 15
> dilatmx 1.05
>
> # definition of special k-points
> kptopt 1
> ngkpt 6 6 6
> nshiftk 4
> shiftk 0.5 0.5 0.5
> 0.5 0.0 0.0
> 0.0 0.5 0.0
> 0.0 0.0 0.5
>
> #Definition of the unit cell
> acell 3*9.8
> rprim 0.0 0.5 0.5
> 0.5 0.0 0.5
> 0.5 0.5 0.0
> xred 0.0 0.0 0.0
> natom 1
> ntypat 1
> typat 1
> znucl 58
>
> AND I'm deeply frustrated by this, is there anything wrong with my PAW
> generation file or the test file?
> Any comments and advice are welcomed,
>
> thanks,
>
> Peng Shi

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