Anna's Notebook

Creating pseudopotentials for use with abinit

Basic pseudopotentials without dispersion correction can be easily downloaded from the abinit website.

Implementing dispersion corrections is more tricky. The DCACPs (dispersion-corrected atom-centered pseudopotentials) we want to implement are from Lin et al., and can be found in their DCACP library. They provide pseudopotentials in two formats: Goedecker-Teter-Hutter, designed for CPMD, and Troullier-Martins, which is much more similar to the abinit input format.

To convert GTH DCACPs into TM format:

  1. there appear to be problems
  2. Lin et al say that the script DCACP2TM.sh will accomplish this (./DCACP2TM.sh orig.psp DCACP.psp 1). However, the resulting files are not the same.
atom Original Abinit FHI TMs Provided GTH DCACPs Generated TM DCACPs Provided TM DCACPs
hydrogen GGAPBE.H.psp H_DCACP_PBE_H2 F_01-H.GGA.fhi DCACP_H_MT_PBE.psp
carbon GGAPBE.C.psp C_DCACP_PBE_C6H6 F_06-C.GGA.fhi DCACP_C_MT_PBE.psp

To implement DCACPs already in TM format:

  1. Need to run: perl CPMD2fhi.pl <DCACP.atom.psp >DCACP.atom.fhi
    • This script will convert the TM format, which places all of the pseudopotentials first, followed by all of the wavefunctions, to the FHI format, which places all of the l=0 terms first, then all the l=1, etc.
  2. The resulting file contains both the dispersion-corrected information and the original pseudopotential; thus, there is no need to try to use dummy atoms in Abinit (it won't let you do this anyway)

Useful pseudopotential resources

Getting Pseudopotentials

Abinit Pseudopotential Dowloads: http://www.abinit.org/downloads/psp-links

DCACP library: http://lcbcpc21.epfl.ch/DCACP/DCACP.html
Dispersion-corrected pseudopotentials from Lin, I.-C.; Coutinho-Neto, M.; Felsenheimer, C.; Lilienfeld, O. von; Tavernelli, I.; Rothlisberger, U. "Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr." Physical Review B 2007, 75, 1-5.

PSP generator: http://people.web.psi.ch/krack/potentials.html
Generates Goedecker-Teter-Hutter (GTH) pseudopotentials for BLYP, BP, HCTH/120, HCTH/407, LDA (PADE), OLYP, PBE, and PBESol functionals in formats for Abinit, CP2K, and CPMD. Abinit files should have PSPCOD 2, not 10.

NNIN Virtual Vault: http://www.nnin.org/nnin_comp_psp_vault.html
Links to PSP databases, converters, generators

Abinit formats

Example C PSP in Goedecker PBE format: http://cvs.berlios.de/cgi-bin/viewvc.cgi/cp2k/potentials/Goedecker/abinit/pbe/C-q4?revision=1.2&view=markup

Example H PSP in Goedecker format: http://inac.cea.fr/L_Sim/BigDFT/2010-tutorials/H2O-slab/psppar.H

Information files on different PSP formats: http://gnu.ethz.ch/debian/abinit/abinit-5.3.4/doc/psp_infos/
Format 6 (can use FHI code): http://gnu.ethz.ch/debian/abinit/abinit-5.3.4/doc/psp_infos/psp6_info.txt

Misc PSP websites: http://www.fhi-berlin.mpg.de/th/fhi98md/doc/main/node7.html

CPMD format

CPMD format explanation: http://radio.wihome.net/wiki/?article=Description_of_the_CPMD_pseudopotential_format

Guide to PSP codes

(from http://forum.abinit.org/viewtopic.php?f=8&t=672)

  • pspcod=1 : Troullier-Martins pseudopotentials, generated by DC Allan and A Khein, see ~abinit/doc/psp_infos/ psp1_info.txt ;
  • pspcod=2 : Goedecker-Teter-Hutter (GTH) pseudopotentials. See Phys. Rev. B 54, 1703 (1996) if needed ;
  • pspcod=3 : Hartwigsen-Goedecker-Hutter pseudopotentials. See Phys. Rev. B 58, 3641 (1998) if needed, and the file ~abinit/doc/psp_infos/psp3_info.txt ;
  • pspcod=4 or 5 : old format pseudopotentials, see ~abinit/doc/psp_infos/psp45_info.txt ;
  • pspcod=6 : pseudopotentials from the fhi98pp code, see ~abinit/doc/psp_infos/psp6_info.txt ;
  • pspcod=7 : pseudo atomic data for PAW ;
  • pspcod=8 : pseudopotential file format from Don Hamann, providing additional flexibility.
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