[CP2K:2823] Re: HCTH407 GTH pseudopotential set?

[Hanning Chen]

Matthias,

  Awesome ! Following your suggestions, I am able to build up the GTH
potentials with HCTH407 functional.

  The HCTH407 potentials seem to work well, giving results close to HCTH120.

   Thanks for your help.

Hanning

On Mon, Aug 30, 2010 at 6:52 AM, Matthias Krack <matthia... at psi.ch>wrote:

> Hi Hanning,
>
> the final segmentation fault may have various reasons and I cannot
> tell you exactly the reason.
> However, here are some suggestions concerning the fitting procedure:
>
> - The atomic all-electron reference calculation is usually performed
> for the relativistic atom. Such a run will produce more information
> which is later used as a reference during the fitting of the new
> pseudopotential.
>
> - use the final psp.par and weights.par files of an already optimised
> pseudopotential, e.g. C HCTH120 as a starting point. These parameters
> are most likely a very good guess.
>
> - don't try to optimise all parameters, just check the FITPAR file for
> C from another functional, e.g. again HCTH120
>
> Best regards,
>
> Matthias
>
> On Aug 30, 6:58 am, NUCP2K <chenh... at gmail.com> wrote:
> > Dear CP2K community,
> >
> >   Could someone share me the GTH pseodopotentials for Carbon and
> > Nitrogen using the HCTH407 functional ? It seems that only the files
> > for Oxygen and Hydrogen are on the repository.
> >
> >   I tried to use the following "atoms.dat" file to build up the
> > pseudopotential for Carbon.
> >
> >          C
> >    HCTH407
> >    nonrel
> >        60.0     10.0 30.0      rmax,aa,bb
> >        1.3d0   50.0            rcov,rprb
> >     1    3                     number of core and valence orbitals
> >     2    0     2.00      0.00
> >     2    1     2.00      0.00
> >     3    0     0.00      0.00
> >
> > Some all-electron files were successfully generated together with the
> > "psp.par"
> >
> >   10   2.0     ng, rij (initial guess)
> >    1.3000000000  50.0000000000 rcov, rprb
> >  non relativistic calculation
> >  HCTH407      XC-functional
> >   6.000  4.000  0.325  0.0 0.0 0.0 0.0    znuc,zpseudo,rloc,gpot()
> >            2  lpx
> >   0.325  0.0 0.0 0.0 0.0 0.0 0.0 r_l(), hsep()
> >   0.325  0.0 0.0 0.0 0.0 0.0 0.0 r_l(), hsep()
> >   0.325  0.0 0.0 0.0 0.0 0.0 0.0 r_l(), hsep()
> >
> > and "weights.par".
> >
> >  Initial weight-guess from atomic-program
> >  ----------------------------------------
> >     .1E+03     weight_psir0
> >     n   l  so   eigval  chrg    dchrg  ddchrg  res    rnode dnode
> > ddnode
> >    2   0 0.00   1.0e0   1.0e0   0.0e0  0.0e0   0.0e0  1.0e0 0.0e0
> > 0.0e0
> >    2   1 0.00   1.0e0   1.0e0   0.0e0  0.0e0   0.0e0  1.0e0 0.0e0
> > 0.0e0
> >    3   0 0.00   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0
> > 0.0e0
> >
> > Thereafter, I created the file "FITPAR" as instructed:
> >
> >   Fit                        Parameter
> >  t    t t t t                rloc,gpot(1,..,4)
> >             2                lmax
> >  t    t t t t t t            r_l(1),h11,h12,h22,h13,h23,h33 (l=0)
> >  t    t t t t t t            r_l(2),h11,h12,h22,h13,h23,h33 (l=1)
> >  f    f f f f f f            r_l(3),h11,h12,h22,h13,h23,h33 (l=2)
> >  f    f f f f f f            r_l(4),h11,h12,h22,h13,h23,h33 (l=3)
> >
> > However, when I typed "/pseudo.x -orth -c100 -n600", the program
> > crashed with the following messages:
> >
> >  *********************************************
> >  ***           pseudo_2.2                  ***
> >  ***           fitting of                  ***
> >  ***   goedecker type pseudopotentials     ***
> >  ***   last changes: 14.7.98               ***
> >  *********************************************
> >
> >  orthogonalize the projectors
> >          100 fit cycles
> >          600 max. simplex iterations
> >  ***        Reading data from atom.ae      ***
> >  pseudo states =            3
> >  znuc          =    6.0000000000000000
> >  zpseudo       =    4.0000000000000000
> >  r_covalent    =    1.3000000000000000
> >  r_confining   =    50.000000000000000
> >  ispp          = n
> >  icorr         = HCTH407
> >  gridpoints    =          477
> >   nl    s      occ        eigenvalue     charge(rcov)
> >  2s   0.0    2.0000   -0.5169586012    0.4040927822
> >  2p   0.0    2.0000   -0.2003521860    0.3587996075
> >  3s   0.0    0.0000   -0.0090950680    0.0182791586
> >  ***        Quantum numbers        ***
> >  AE             <->  PSEUDO
> >  n,l(AE):            2           0       n,l(PS):
> > 1           0
> >  n,l(AE):            2           1       n,l(PS):
> > 1           1
> >  n,l(AE):            3           0       n,l(PS):
> > 2           0
> >  ***        Reading data from psp.par
> > ***
> >
> >   Initial Pseudpotential Parameter from psp.par
> >   ---------------------------------------------
> >      1.300    50.000         rcov,rprb
> >                              non relativistic calculation
> >  HCTH407                     XC-functional
> >  local part
> >    6.   4.00  0.325  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > znuc,zion, rloc, gpot()
> >  nonlocal
> > part
> >    2                                                       lpx,
> > (Projectors for l=0..lpx)
> >  l=
> > 0
> >   0.325  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E
> > +00  r_l(),hsep(),   so=0
> >  l=
> > 1
> >   0.325  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E
> > +00  r_l(),hsep(),   so=0
> >  l=
> > 2
> >   0.325  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E
> > +00  r_l(),hsep(),   so=0
> >
> >  Reading actual weights from file weights.par
> >
> >  Basis:
> >  ------
> >  amin,a0in,amax 0.1625E+00 0.3250E+00 0.1300E+01
> >  gaussian 0.1249E+02 0.8242E+01 0.5438E+01 ....  0.4484E+00 0.2959E+00
> >  gaussians:          10
> >  r-grid:  0.4063E-03 0.4520E-03 0.5029E-03 ....  0.1079E+03 0.1200E+03
> >  gridpoints:         119
> >  T T T T T
> >  T T T T T T T
> >  T T T T T T T
> >  F F F F F F F
> >  fitting parameter determined by 'FITPAR'
> >   l=           0
> >  warning! transformation of hsep(): no fit of h(1,2)
> >   l=           0
> >  warning! transformation of hsep(): no fit of h(1,3)
> >   l=           0
> >  warning! transformation of hsep(): no fit of h(2,3)
> >   l=           1
> >  warning! transformation of hsep(): no fit of h(1,2)
> >   l=           1
> >  warning! transformation of hsep(): no fit of h(1,3)
> >   l=           1
> >  warning! transformation of hsep(): no fit of h(2,3)
> >  fitting parameter:
> >  rloc
> >  gpot(1)
> >  gpot(2)
> >  gpot(3)
> >  gpot(4)
> >  r_l(1)
> >  hsep(1,1)
> >  hsep(1,3)
> >  hsep(1,6)
> >  r_l(2)
> >  hsep(2,1)
> >  hsep(2,3)
> >  hsep(2,6)
> >  maxdim,nfit:          30          13
> >  nfit=          13
> >  penalties for start simplex:
> > Segmentation fault
> >
> > Can someone tell me what went wrong?
> >
> > Thanks.
> >
> > Hanning
>
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