Differences between revisions 8 and 9
Revision 8 as of 2007-04-27 15:21:28
Size: 6893
Editor: MarcinDulak
Revision 9 as of 2007-04-27 15:22:24
Size: 6908
Editor: MarcinDulak
Deletions are marked like this. Additions are marked like this.
Line 163: Line 163:
It describes step-by-step modifications made to the default pseudopotential used by dacapo. It describes, step-by-step, the modifications made to the default LDA pseudopotential used by dacapo.
Line 170: Line 170:
The 011-Na-ca-n-campos_pw91_01_incl_tests.tar.gz__ package provides another, new PW91 pseudpotential for Na. The 011-Na-ca-n-campos_pw91_01_incl_tests.tar.gz__ package provides the corresponding PW91 pseudpotential for Na.

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


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:


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 (together with the corresponding *test*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.

Have a look at another example (for Na) 011-Na-ca-n-campos_ca_01_incl_tests.tar.gz. It describes, step-by-step, the modifications made to the default LDA pseudopotential used by dacapo. Unpack this file into the Work/011-Na directory and read the NEW file:

cd Work/011-Na; gunzip <  011-Na-ca-n-campos_ca_01_incl_tests.tar.gz | tar xf -

The 011-Na-ca-n-campos_pw91_01_incl_tests.tar.gz package provides the corresponding PW91 pseudpotential for Na.

This tutorial provides yet another step-by-step description of the generation process of a new pseudopotential for Ti.

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