pseudopotential generation error by atom.x

[Matthias Krack]

Dear Hanning Chen,

your input is working with my atom.x executable. Thus I would guess
your executable is not properly working. Just try a different compiler
or compiler flags. I am using the g95 compiler.

Matthias


On Apr 28, 10:07 pm, Hanning Chen <chenh... at gmail.com> wrote:
> 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