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["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Miguel,

You should be able to adapt the distributed version of my psp program rather easily to produce the "format 8" psps for Abinit.  See doc/psp_infos/psp8_infos.txt, test 20 in tests/v4/README, and examples tests/Psps_for_tests/8o_sic.drh and 20ca_sic.drh (paths from 5.2.4, but the same stuff is there in 4.2.6 in corresponding directories.  I'm attaching a fragment from one of my current psp codes (rather evolved from the publicly distributed one) that writes this output format on the standard output flagged with " ~drh" for use with grep.  Some of the array and/or variable names may have changed a bit, but there shouldn't be too much hacking involved.   ( The code fragment is zipped to deal with linux/windows text file conventions, and I'm sending from a windows mail client.)  The Kleinman-Bylander projectors in the distributed code cut off gradually (they have a firm zero in my current approach) so you'll have to use some judgement about how far to go with the linear radial output mesh.  I'm not positive whether the "cnkb" KB coefficients in the old code have the same normalization as "cnkba" in my new version.  If you get seriously bad results, email me back and I'll try to figure this out.

Good luck.

Don Hamann

Miguel A. Salvadó wrote:

Dear Abinit users:

 

I would like to use PP’s generated with Hamann’s code. The format of this PP’s is CPMD-like. I would appreciate any advice to transform this pseudos in a format suitable for ABINIT.

 

Thanks and best wishes,

 

Miguel

 

 

Miguel A. Salvadó

Dpto. Química Física y Analítica

University of Oviedo

(Spain)

 

E-mail: mass@uniovi.es

 

-- 
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-4381

email: drhamann@mat-simresearch.com

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