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 (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 modifications made to the default 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 another, new PW91 pseudpotential for Na.

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