HCTH407 GTH pseudopotential set?

NUCP2K chenh... at gmail.com
Mon Aug 30 06:58:37 CEST 2010


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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