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**Remember to set ifqopt to 3, when using GGA functionals!**

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

  • unpack the package:

    gunzip < uspp-736-0.tgz | tar xf -
    cd uspp-736
  • the compiler must be able to generate fortran unformatted IEEE big-endian data files. Note that g77 compiler does not provide (?) this feature. See https://wiki.fysik.dtu.dk/dacapo/Installation#installing-the-pseudopotentials and set the appropriate compiler flag FC and FFLAGS in Source/Makefile file. E.g. for pgi compiler (on thul) the settings are:

    FC = pgf77
    FFLAGS= -byteswapio -Dstatic -Bstatic_pgi
  • Execute:

    make compile

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 the 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. This pseudopotential which uses 1s, 2s, and 2p electrons as the core. 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-pw91-n-campos_pw91_01_incl_tests.tar.gz package provides the corresponding PW91 pseudpotential for Na, 011-Na-pw91-sp-campos_pw91_01_incl_tests.tar.gz uses only 1s electrons as the core. Remember to set ifqopt to 3, when using GGA functionals!

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)