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Revision 3 as of 2007-04-23 13:29:55
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Editor: MarcinDulak
Comment: starting to describe the pseudopotential generation
Revision 4 as of 2007-04-25 08:37:19
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Editor: MarcinDulak
Comment:
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the `Doc <http://www.physics.rutgers.edu/~dhv/uspp/uspp-736/Doc/>`_ directory for manual. the `Doc <http://www.physics.rutgers.edu/~dhv/uspp/uspp-736/Doc/>`_ directory for the manual.
The `tutorial <http://www.abinit.org/Infos/Tutorial/lesson_paw2.html>`_ provides
a step-by-step description of the generation process of a new pseudopotential for **Ti**.

CAMd Database

H                                 He
Li Be                     B C N O F Ne
Na Mg                     Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Generating new pseudopotentials

For Dacapo, we use pseudopotentials generated with USPP package. Download the latest uspp-736-0.tgz version.

Compiling the package

Example

Directory Work contains examples of pseudopotentials. To generate a pseudopotential go into one of directories (e.g. Work/011-Na/011-Na-ca-n-campos) and type:

make

This psedopotential uses na_ae_0.adat file as the all-electron run of the reference atomic configuration, and na_ps.adat as pseudopotential generation file. Other *ae*adat files are used for testing of the generated pseudopotential using different electronic configurations. The pseudopotential data is written into na_ps.uspp file. Use the SetPseudoPotential(<elementnumber>, path) method, as described in https://wiki.fysik.dtu.dk/dacapo/Manual#pseudo-potentials, to tell dacapo program to use this pseudopotential file.

See Makefile for details and the Doc directory for the manual. The tutorial provides a step-by-step description of the generation process of a new pseudopotential for Ti. More specific example to follow....

Dacapo: Pseudopotential_Library (last edited 2012-08-26 12:05:46 by MarcinDulak)