[CPMD-list] Help on creating PSP's...

[Reinout Declerck]

Dear all,

for testing purposes I am looking to build a (really) hard Germanium
pseudopotential. In particular, the form of the 4p orbitals in the core should
be as accurate as possible.

Currently, I am trying to build such a psp using the Goedecker code (was this a
good idea?), taking the 4s and 4p orbitals as valence orbitals. I try to match
the 4p PSP-wavefunction on the AE-wavefunction mainly by decreasing the values
for rloc and r_l, however the correct nodal behaviour is never achieved. What
goes wrong? Should I treat lowerlying states as valence states to resolve this
problem? Any advice on the matter would be really welcome!

Thanks in advance,

Reinout Declerck


PS: Here is a dump of my atom.dat, FITPAR, weights.par and psp.par files:

ATOM.DAT
--------
 Ge
 PBE
 relativistic
 25.0     10.0 70.0                      rmax,aa,bb
       2.40d0   4.80d0                   rcov,rprb
    5    14                              number of core and valence orbitals
    4    0     2.00      0.00
    5    0     0.00      0.00
    6    0     0.00      0.00
    7    0     0.00      0.00
    4    1     2.00      0.00
    5    1     0.00      0.00
    6    1     0.00      0.00
    7    1     0.00      0.00
    3    2     0.00      0.00
    4    2     0.00      0.00
    5    2     0.00      0.00
    6    2     0.00      0.00
    4    3     0.00      0.00
    5    3     0.00      0.00

FITPAR
------
  Fit                        Parameter
 f    f f f f                rloc,gpot(1,..,4)
            2                lmax
 t    t f t f f t            r_l(1),h11,h12,h22,h13,h23,h33 (l=0)
 t    t f t f f f            r_l(2),h11,h12,h22,h13,h23,h33 (l=1)
 t    t 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)

WEIGHTS.PAR
-----------
 Initial weight-guess from atomic-program
 ----------------------------------------
    .1E+03     weight_psir0
    n   l  so   eigval  chrg    dchrg  ddchrg  res    rnode dnode ddnode
   4   0  .50   1.0e5   1.0e5   0.0e0  0.0e0   0.0e0  1.0e2 0.0e0 0.0e0
   5   0  .50   1.0e3   1.0e3   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   6   0  .50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   7   0  .50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   4   1 -.50   1.0e5   1.0e5   0.0e0  0.0e0   0.0e0  1.0e2 0.0e0 0.0e0
   4   1  .50   1.0e5   1.0e5   0.0e0  0.0e0   0.0e0  1.0e2 0.0e0 0.0e0
   5   1 -.50   1.0e3   1.0e3   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   5   1  .50   1.0e3   1.0e3   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   6   1 -.50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   6   1  .50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   7   1 -.50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   7   1  .50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   4   2 -.50   1.0e4   1.0e4   0.0e0  0.0e0   0.0e0  1.0e2 0.0e0 0.0e0
   4   2  .50   1.0e4   1.0e4   0.0e0  0.0e0   0.0e0  1.0e2 0.0e0 0.0e0
   5   2 -.50   1.0e2   1.0e2   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   5   2  .50   1.0e2   1.0e2   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   6   2 -.50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   6   2  .50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   4   3 -.50   1.0e0   1.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   4   3  .50   1.0e0   1.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   5   3 -.50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0
   5   3  .50   0.0e0   0.0e0   0.0e0  0.0e0   0.0e0  0.0e0 0.0e0 0.0e0

PSP.PAR
-------
   27            12.00000 ng, rij
     2.400     4.800                                       rcov,rprb
 r                           (non)relativistic calculation
 PBE                         XC-functional
 32.000  4.000    0.1800000000    0.0000000000E+00    0.0000000000E+00   
0.0000000000E+00    0.0000000000E+00  znuc,zion,rloc,gpot()
   2                                                       lpx, (Projectors for
l=0..lpx)
    0.2287984461    0.7140124265E+04   -0.5881083593E+00    0.3508801183E+02  
-0.1447975801E+01    0.3738657442E+01    0.7782294191E+04  r_l(),hsep(), so=+0.5
    0.3536191576    0.2815338000E+03    0.5297441386E+00    0.2862980114E+00   
0.0000000000E+00    0.0000000000E+00    0.0000000000E+00  r_l(),hsep(), so=+0.5
    0.6767265961E+04    0.5811377485E+00   -0.1322466610E+01    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00         hsep(), so=-0.5
    0.3976998646    0.1904131957E+04    0.0000000000E+00    0.0000000000E+00   
0.0000000000E+00    0.0000000000E+00    0.0000000000E+00  r_l(),hsep(), so=+0.5
    0.3216963814E+04    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   0.0000000000E+00    0.0000000000E+00         hsep(), so=-0.5
 ---------------------------------------------