Important parameters
====================

The following is a list of some of the most frequently used 
parameters.

Namelist **allatoms**
""""""""""""""""""""""

See under namelist `atom`: :dir:`dx`, :dir:`jri`.

Namelist **atom**
"""""""""""""""""

   :dir:`econfig`

      electronic config: program will pick a reasonable configuration;
      core/valence states separated by '|'; scalar core states have a 's' appended

      Examples::

          B: econfig='1s2 | 2s2 2p2'
          B 1s-corehole: econfig='1s1 | 2s2 2p2'
          Co: econfig = '[Ar] | 3d7 4s2'
          Co, scalar 3p: econfig = '[Ne] 3s2 3p6s | 3d7 4s2'
   
      To specify (core) occupations of relativistic levels, give j value::

          econfig='1s2 2s2 2p(1/2)1 2p(3/2)4 | 3s2 3p2'

      By default core holes are put in the highest j level.

   :dir:`element`

      atom name

      Example: `element='Ni'`


   :dir:`id` 

      atom identifier used in atomic positions


   :dir:`rmt` 

      muffin-tin radius

Namelist **comp**
"""""""""""""""""

   :dir:`gmax`

      max. G-vector (in a.u.^{-1}) for density/potential

   :dir:`kmax`

      max. k for wave functions

   :dir:`jspins`

      number of spins; =2 for spin-polarized

Namelist **conv**
"""""""""""""""""

   :dir:`itmax`

      max. number of iterations for total run

   :dir:`itmax_scf`

      max. number of iterations for each atomic step

Namelist **exco**
"""""""""""""""""

   Exchange-correlation: either lda or gga. Default is `lda='pz'`.

   :dir:`lda`

      xa, wign, hl, bh, mjw, vwn, pz

   :dir:`gga`

      l91, pw91, pbe, rpbe, wc

Namelist **geo**
"""""""""""""""""

   :dir:`l_geo`

      do geometry opimization

   :dir:`maxstep`

      max number of optimization steps

Namelist **input** 
"""""""""""""""""""

   :dir:`cartesian`
   :dir:`cc`

      if `false` specification of atomic positions in lattice units, 
      otherwise if `true` in scaled cartesian coordinates (`cc=false`) 

Namelist **kpt**
""""""""""""""""" 

   :dir:`div1`

      division along :math:`b_1` reciprocal lattice vector

   :dir:`div2`

      division along :math:`b_2` reciprocal lattice vector

   :dir:`div3`

      division along :math:`b_3` reciprocal lattice vector
   

   :dir:`kshift`

      shift mesh away from zone center if symmetry allowed

Namelist **mix**
"""""""""""""""""

   :dir:`alpha`

      mixing parameter

Namelist **out**
"""""""""""""""""

   :dir:`bsplot` 

      band structure calculations (then need file `bskpts` and also
      the namelist `&band`

   :dir:`dosplot` 

      calculate dos and generate dos plot files