BigDFT

problem with the atom program

Asked by Pavel

Dear Developers, I have a problem with the atom program. I want to find the pseudopotential file for hydrogen with Hartree-Fock XC. Guided readme.atom I did atom.dat file:

 H
 100
s
 20.0 10.0 60.0 rmax,aa,bb
       1.38d0 6.0d0 rcov,rprb -> note rprb is rather large, weak confinement
    1 3 number of core and valence orbitals
    1 0 1.00 0.00
    2 0 0.00 0.00
    2 1 0.00 0.00

The output of the program following:

 i,no(i),lo(i),so(i):1 1 0 -0.5
 j,no(j),lo(j),so(j):3 1 0 -0.5
                 stop parameter =111

New files were not generated. What am i doing wrong?

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Thierry Deutsch (thierry-deutsch) said : 		#1

atom can not perform Hartree-Fock calculations.
Moreover the atom and pseudo programs are not up-to-date. We plan to update these version after intense tests.

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