How to generate a pseudopotential

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Presentation transcript:

How to generate a pseudopotential Objectives Generate a norm-conserving pseudopotential using ATOM

pg  Pseudopotential generation Description of the input file of the ATOM code for a pseudopotential generation N 1s2 2s2 2p3 3d0 4f0 A title for the job pg  Pseudopotential generation core valence Chemical symbol of the atom Number of core and valence orbitals Principal quantum number Cutoff radii for the different shells (in bohrs) Exchange-and correlation functional ca  Ceperley-Alder (LDA) wi  Wigner (LDA) hl  Hedin-Lundqvist (LDA) bh  von-Barth-Hedin (LDA) gl  Gunnarson-Lundqvist (LDA) pb  Perdew-Burke-Ernzerhof, PBE (GGA) rv  revPBE (GGA) rp  RPBE, Hammer, Hansen, Norvskov (GGA) ps  PBEsol (GGA) wc  Wu-Cohen (GGA) bl  BLYP Becke-Lee-Yang-Parr (GGA) am AM05 by Armiento and Mattson (GGA) vw  van der Waals functional Angular quantum number Occupation (spin up) (spin down) +s if spin (no relativistic) +r if relativistic

How to run a pseudopotential generation with ATOM Run the script The pseudopotentials will be on the same parent directory: .vps (unformatted) .psf (formatted) .xml (in XML format) Different output files in a new directory (same name as the input file without the .inp extension) An explanation of the different files can be found in the ATOM User’s Guide (page 6)

Plotting the all electron and pseudo charge densities $ gnuplot –persist charge.gplot (To generate a figure on the screen using gnuplot) $ gnuplot charge.gps (To generate a postscript file with the figure) The core and the charge densities are angularly integrated (multiplied by ) r (bohr) Charge densities (electrons/bohr) The PS and AE valence charge densities are equal beyond the cutoff radii Small peak in the AE valence charge density due to orthogonality with AE core

Plotting the all pseudopotenial information $ gnuplot –persist pseudo.gplot (To generate a figure on the screen using gnuplot) $ gnuplot pseudo.gps (To generate a postscript file with the figure) AE and PS wavefunctions AE and PS logarithmic derivatives Real space pseudopotential Fourier transformed pseudopotential The more Fourier components, the harder the pseudopotential A figure like this for each angular momentum shell in the valence

Plotting the real-space pseudopotentials $ gnuplot –persist pots.gplot (To generate a figure on the screen using gnuplot) $ gnuplot pots.gps (To generate a postscript file with the figure) r (bohr) Pseudopotential (Ry) Beyond the largest cutoff radius, the pseudopotential tends to

Plotting the unscreened and screened pseudopoten $ gnuplot –persist scrpots.gplot (To generate a figure on the screen using gnuplot) $ gnuplot scrpots.gps (To generate a postscript file with the figure) r (bohr) Pseudopotential (Ry)

Exploring the output file $ vi OUT

Comparing AE and PS eigenvalues $ grep ‘&v’ OUT Eigenvalues (in Ry) The AE and PS eigenvalues are not exactly identical because the pseudopotentials are changed slightly to make them approach their limit tails faster

If the cutoff radii are negative In the OUT file, these radii are written in