Differences between revisions 2 and 3
⇤ ← Revision 2 as of 2007-04-20 06:15:57 →
Size: 4695
Editor: JensJørgenMortensen
Comment:
← Revision 3 as of 2007-04-23 13:29:55 → ⇥
Size: 6109
Editor: MarcinDulak
Comment: starting to describe the pseudopotential generation
Deletions are marked like this. Additions are marked like this.
Line 122: Line 122:
Download the latest `uspp-736-0.tgz <http://www.physics.rutgers.edu/~dhv/uspp/uspp-736-0.tgz>`_ version.
Line 126: Line 127:
...
 * 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.

* ::

   make compile
Line 132: Line 144:
...


 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 <http://www.physics.rutgers.edu/~dhv/uspp/uspp-736/Doc/>`_ directory for manual.
More specific example to follow....

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 manual. More specific example to follow....

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