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.. contents::

CAMd Database
=============
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Generating new pseudopotentials
===============================

For Dacapo, we use pseudopotentials generated with `USPP package`_.
Download the latest `uspp-736-0.tgz <http://www.physics.rutgers.edu/~dhv/uspp/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 the settings are::

   FC = pgf77
   FFLAGS= -Mbyteswapio -Dstatic -Bstatic_pgi

  for gfortran::

   FC = gfortran
   FFLAGS= -DGFORTRAN -xf77-cpp-input -fconvert=big-endian -frecord-marker=4

* Execute::

   make compile

Examples
--------

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>, filename)`` 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 the manual.

1. 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 -

   __ attachment:011-Na-ca-n-campos_ca_01_incl_tests.tar.gz

   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!**

   __ attachment:011-Na-pw91-n-campos_pw91_01_incl_tests.tar.gz

   __ attachment:011-Na-pw91-sp-campos_pw91_01_incl_tests.tar.gz

2. Examples of pesudopotentials for Br, I, and Ir (ought to improve the default Ir pseudopotential) can be found here
   `Br_us.pseudo`_, `I_us.pseudo`_, `Ir_us.pseudo`_, with the corresponding sources
   `035-Br-pw91-nsp-campos.tar.gz`_, `053-I-pw91-nsp-campos.tar.gz`_, `077-Ir-gpw-n-campos.tar.gz`_.
   Let us know if anyone tests these pseudopotentials and publishes results, so they can
   be included into the `USPP package`_.


.. _Br_us.pseudo: http://wiki.fysik.dtu.dk/dacapo-files/psp/Br_us.pseudo
.. _I_us.pseudo: http://wiki.fysik.dtu.dk/dacapo-files/psp/I_us.pseudo
.. _Ir_us.pseudo: http://wiki.fysik.dtu.dk/dacapo-files/psp/Ir_us.pseudo

.. _035-Br-pw91-nsp-campos.tar.gz: http://wiki.fysik.dtu.dk/dacapo-files/psp/035-Br-pw91-nsp-campos.tar.gz
.. _053-I-pw91-nsp-campos.tar.gz: http://wiki.fysik.dtu.dk/dacapo-files/psp/053-I-pw91-nsp-campos.tar.gz
.. _077-Ir-gpw-n-campos.tar.gz: http://wiki.fysik.dtu.dk/dacapo-files/psp/077-Ir-gpw-n-campos.tar.gz

3. This `tutorial <http://www.abinit.org/Infos/Tutorial/lesson_paw2.html>`_ provides
   yet another step-by-step description of the generation process of a new pseudopotential for **Ti**.

.. _USPP package: http://www.physics.rutgers.edu/~dhv/uspp/


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 the settings are:

    FC = pgf77
    FFLAGS= -Mbyteswapio -Dstatic -Bstatic_pgi

    for gfortran:

    FC = gfortran
    FFLAGS= -DGFORTRAN -xf77-cpp-input -fconvert=big-endian -frecord-marker=4
  • Execute:

    make compile

Examples

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>, filename) 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.

  1. 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!

  2. Examples of pesudopotentials for Br, I, and Ir (ought to improve the default Ir pseudopotential) can be found here Br_us.pseudo, I_us.pseudo, Ir_us.pseudo, with the corresponding sources 035-Br-pw91-nsp-campos.tar.gz, 053-I-pw91-nsp-campos.tar.gz, 077-Ir-gpw-n-campos.tar.gz. Let us know if anyone tests these pseudopotentials and publishes results, so they can be included into the USPP package.
  1. 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)