psppar file to use with Hartree-Fock calculations

Asked by Tommi Höynälänmaa

I have run Hartree-Fock calculations (ixc=100) for hydrogen atom. I used psppar.H file from utils/PSPfiles.
Now the resulting energy is E = -0.356 Ha, which is not very good, and BigDFT gives warning
"PSP generated with a different XC. Input XC is "Hartree-Fock Exchange only"".

What kind of psppar file should I use?

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Tommi Höynälänmaa (tommi-hoynalanmaa) said :
#1

I have run Hartree-Fock calculations (ixc=100) for hydrogen atom. I used psppar.H file from utils/PSPfiles.
Now the resulting energy is E = -0.356 Ha, which is not very good, and BigDFT gives warning
"PSP generated with a different XC. Input XC is "Hartree-Fock Exchange only"".

What kind of psppar file should I use?

Revision history for this message
Luigi Genovese (luigi-genovese) said :
#2

As written in answer to Bug 1399925 (which has been converted to this question):

Hi Tommy,
I am not able to reproduce your problem.
I have run a HF calculation for the H atom with default PSP and I found

EKS: -4.99815398817876788E-01

which is more than reasonable.
Find below the input.dft used to reproduce the result.
Which is the input file you used? Where did you extract the Energy?

Best

Luigi

----
0.30 0.30 0.30 hx,hy,hz: grid spacing in the three directions
5.0 8.0 crmult, frmult: c(f)rmult*radii_cf(*,1(2)) gives the coarse (fine)radius around each atom
100 ixc: exchange-correlation parameter (LDA=1,PBE=11)
0 0.0 0.0 0.0 ncharge: charge of the system, Electric field
2 1 nspin=1 non-spin polarization, mpol=total magnetic moment
1.E-04 gnrm_cv: convergence criterion gradient
50 10 itermax,nrepmax: maximum number of wavefunction optimizations and of re-diagonalised runs
7 6 ncong, idsx: # CG iterations for the preconditioning equation, length of the diis history
0 dispersion correction functional (values 1,2,3), 0=no correction
0 0 0 InputPsiId, output_wf, output_grid
5.0 30 rbuf, ncongt: length of the tail (AU),# tail CG iterations
0 0 0 davidson treatment, no. of virtual orbitals, no of plotted orbitals
T disable the symmetry detection

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Tommi Höynälänmaa (tommi-hoynalanmaa) said :
#3

I use BigDFT version 1.7.5. Could that be the cause of the problem?

      - Tommi

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Tommi Höynälänmaa (tommi-hoynalanmaa) said :
#4

I just had to edit the posinp.xyz file (added spin 1). Now the
calculation works.

Thanks a lot.

      - Tommi

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Luigi Genovese (luigi-genovese) said :
#5

Seems the problem has been solved.
Might be more explicit to guide the user for the IGSpin part.