pseudopotential generation error by atom.x

[Hanning Chen]

Dear CP2k users,

  I am learning how to generate GTH pseudopotential using atom.x. I ran the
atom.x program with the input file shown below for Ne:

File:  atom.dat:

 Ne
 PADE
 r
 60      10 30.0
 1.3d0   50.0
 1    3
 2    0     2.00      0.00
 2    1     6.00      0.00
 3    0     0.00      0.00



 I got the following screen output. It seems that the program did run, and
created three files, namely atom.ae, psp.par and weights.par. Unfortunately,
they are all EMPTY with nothing in it.

  Has anyone encountered such error, or my input file is somewhat incorrect
?

  Thanks.

Hanning Chen
Department of Chemistry
Northwestern University
Evanston, IL 60208

Screen output:

 Ne all electron calculation
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = PADE         non spin-polarized

 nuclear charge             = 10.000000
 number of core orbitals    =  1
 number of valence orbitals =  4
 electronic charge          = 10.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.153620E-06 , ... , r( 492) = 58.11173790
 a = 10.00171382  b = 30.00000000

 iter =    1 dvmax = 0.368E+00 xmixo =0.353E+00
 iter =    2 dvmax = 0.202E+00 xmixo =0.353E+00
 iter =    3 dvmax = 0.972E-01 xmixo =0.353E+00
 iter =    4 dvmax = 0.414E-01 xmixo =0.353E+00
 iter =    5 dvmax = 0.189E-01 xmixo =0.353E+00
 iter =    6 dvmax = 0.104E-01 xmixo =0.353E+00
 ..................
 iter =   51 dvmax = 0.129E-10 xmixo =0.353E+00
 iter =   52 dvmax = 0.849E-11 xmixo =0.353E+00
 spliq
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20090428/4bda8f36/attachment.htm>