.. contents::

CAMd Database
=============

.. list-table::

  - * 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

Latest pseudopotential files
============================

Available at `campos-dacapo-pseudopotentials <https://wiki.fysik.dtu.dk/dacapo/Installation#installing-the-pseudopotentials>`_.

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/



.. _H: https://wiki.fysik.dtu.dk/DacapoPP/H/H.html
.. _Li: https://wiki.fysik.dtu.dk/DacapoPP/Li/PW91/Li_us_cc.pseudo.html
.. _Be: https://wiki.fysik.dtu.dk/DacapoPP/Be/Be.html
.. _B: https://wiki.fysik.dtu.dk/DacapoPP/B/PW91/B_us_cc.pseudo.html
.. _C: https://wiki.fysik.dtu.dk/DacapoPP/C/C.html
.. _N: https://wiki.fysik.dtu.dk/DacapoPP/N/N.html
.. _O: https://wiki.fysik.dtu.dk/DacapoPP/O/O.html
.. _F: https://wiki.fysik.dtu.dk/DacapoPP/F/F.html
.. _Na: https://wiki.fysik.dtu.dk/DacapoPP/Na/PZ/Na_tm_lda_cc.pseudo.html
.. _Mg: https://wiki.fysik.dtu.dk/DacapoPP/Mg/PW91/mg_us_gga.pseudo.html
.. _Al: https://wiki.fysik.dtu.dk/DacapoPP/Al/Al.html
.. _Si: https://wiki.fysik.dtu.dk/DacapoPP/Si/Si.html
.. _P: https://wiki.fysik.dtu.dk/DacapoPP/P/P.html
.. _S: https://wiki.fysik.dtu.dk/DacapoPP/S/S.html
.. _Cl: https://wiki.fysik.dtu.dk/DacapoPP/Cl/Cl.html
.. _Ca: https://wiki.fysik.dtu.dk/DacapoPP/Ca/PW91/Ca_us_cc_pw91.pseudo.html
.. _Sc: https://wiki.fysik.dtu.dk/DacapoPP/Sc/PW91/Sc_us_cc_pw91.pseudo.html
.. _Ti: https://wiki.fysik.dtu.dk/DacapoPP/Ti/Ti.html
.. _V: https://wiki.fysik.dtu.dk/DacapoPP/V/V.html
.. _Cr: https://wiki.fysik.dtu.dk/DacapoPP/Cr/Cr.html
.. _Mn: https://wiki.fysik.dtu.dk/DacapoPP/Mn/Mn.html
.. _Fe: https://wiki.fysik.dtu.dk/DacapoPP/Fe/Fe.html
.. _Co: https://wiki.fysik.dtu.dk/DacapoPP/Co/Co.html
.. _Ni: https://wiki.fysik.dtu.dk/DacapoPP/Ni/Ni.html
.. _Cu: https://wiki.fysik.dtu.dk/DacapoPP/Cu/Cu.html
.. _Zn: https://wiki.fysik.dtu.dk/DacapoPP/Zn/Zn.html
.. _Ga: https://wiki.fysik.dtu.dk/DacapoPP/Ga/Ga.html
.. _Ge: https://wiki.fysik.dtu.dk/DacapoPP/Ge/Ge.html
.. _As: https://wiki.fysik.dtu.dk/DacapoPP/As/As.html
.. _Kr: https://wiki.fysik.dtu.dk/DacapoPP/Kr/PW91/Kr_us_gga.pseudo.html
.. _Sr: https://wiki.fysik.dtu.dk/DacapoPP/Sr/PW91/Sr_us_cc_pw91.pseudo.html
.. _Y: https://wiki.fysik.dtu.dk/DacapoPP/Y/PW91/Y_us_cc_pw91.pseudo.html
.. _Zr: https://wiki.fysik.dtu.dk/DacapoPP/Zr/Zr.html
.. _Nb: https://wiki.fysik.dtu.dk/DacapoPP/Nb/Nb.html
.. _Mo: https://wiki.fysik.dtu.dk/DacapoPP/Mo/Mo.html
.. _Ru: https://wiki.fysik.dtu.dk/DacapoPP/Ru/Ru.html
.. _Rh: https://wiki.fysik.dtu.dk/DacapoPP/Rh/Rh.html
.. _Pd: https://wiki.fysik.dtu.dk/DacapoPP/Pd/Pd.html
.. _Ag: https://wiki.fysik.dtu.dk/DacapoPP/Ag/Ag.html
.. _Cd: https://wiki.fysik.dtu.dk/DacapoPP/Cd/PW91/Cd_us_gga.pseudo.html
.. _Sn: https://wiki.fysik.dtu.dk/DacapoPP/Sn/PW91/sn_us_f.pseudo.html
.. _Sb: https://wiki.fysik.dtu.dk/DacapoPP/Sb/Sb.html
.. _Te: https://wiki.fysik.dtu.dk/DacapoPP/Te/PW91/te_tm.pseudo.html
.. _Xe: https://wiki.fysik.dtu.dk/DacapoPP/Xe/PW91/Xe_us_gga.pseudo.html
.. _Cs: https://wiki.fysik.dtu.dk/DacapoPP/Cs/PW91/cs_tm_7el.pseudo.html
.. _Ba: https://wiki.fysik.dtu.dk/DacapoPP/Ba/PW91/Ba_us_cc_pw91.pseudo.html
.. _La: https://wiki.fysik.dtu.dk/DacapoPP/La/PW91/La_us_cc_pw91.pseudo.html
.. _Ta: https://wiki.fysik.dtu.dk/DacapoPP/Ta/Ta.html
.. _W: https://wiki.fysik.dtu.dk/DacapoPP/W/W.html
.. _Re: https://wiki.fysik.dtu.dk/DacapoPP/Re/Re.html
.. _Os: https://wiki.fysik.dtu.dk/DacapoPP/Os/Os.html
.. _Ir: https://wiki.fysik.dtu.dk/DacapoPP/Ir/Ir.html
.. _Pt: https://wiki.fysik.dtu.dk/DacapoPP/Pt/Pt.html
.. _Au: https://wiki.fysik.dtu.dk/DacapoPP/Au/Au.html
.. _Bi: https://wiki.fysik.dtu.dk/DacapoPP/Bi/Bi.html