modified on 5 October 2011 at 13:14 ••• 3,288 views

Development:NWPW DEVELOPMENT BLOG

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Notes on Current NWPW Developments

Spin penalty functions added to non-local pseudopotentials

December 21, 2010 (EJB): I just checked in some changes to the development tree that makes it easier to define antiferromagnetic structures. Basically a scaling factor was added to the to the non-local psp for up/down spins on atoms and angular momentum that you specify. The nwpw input block

The pseudopotential energy

E_{psp}= \sum_{\sigma=\uparrow,\downarrow} \sum_{i=1}^{n_{elc}^\sigma} \sum_{I=1}^{n_{ions}} \left( <\psi_i^\sigma|V_{local}^{I}|\psi_i^\sigma>  + \sum_{l=0}^{l_{max}^I} \sum_{m=-l}^{l} \sum_{n=1}^{n_{max}^I} \sum_{n'=1}^{n_{max}^I} <\psi_i^\sigma|P_{nlm}^I> h_{l,n,n'}^I <P_{n'lm}^{I}|\psi_i^\sigma> \right)

was modified to

E_{psp}= \sum_{\sigma=\uparrow,\downarrow} \sum_{i=1}^{n_{elc}^\sigma} \sum_{I=1}^{n_{ions}} \left( <\psi_i^\sigma|V_{local}^{I}|\psi_i^\sigma>  + \sum_{l=0}^{l_{max}^I} \sum_{m=-l}^{l} \sum_{n=1}^{n_{max}^I} \sum_{n'=1}^{n_{max}^I}  \left(1-\delta_{l,l^\sigma} \delta_{I,ionlist^\sigma}(\xi^\sigma-1)\right) <\psi_i^\sigma|P_{nlm}^I> h_{l,n,n'}^I <P_{n'lm}^{I}|\psi_i^\sigma> \right)


An example input is as follows:

title "hematite 10 atoms"

start hema10

memory 1900 mb

permanent_dir ./perm
scratch_dir   ./perm

geometry center noautosym noautoz print
 system crystal
   lat_a 5.42
   lat_b 5.42
   lat_c 5.42
   alpha 55.36
   beta  55.36
   gamma 55.36
 end
Fe                  0.355000   0.355000   0.355000
Fe                  0.145000   0.145000   0.145000
Fe                 -0.355000  -0.355000  -0.355000
Fe                  0.855000   0.855000   0.855000
O                   0.550000  -0.050000   0.250000
O                   0.250000   0.550000  -0.050000
O                  -0.050000   0.250000   0.550000
O                  -0.550000   0.050000  -0.250000
O                  -0.250000  -0.550000   0.050000
O                   0.050000  -0.250000  -0.550000
end

nwpw
  virtual 8
  odft
  ewald_rcut 3.0
  ewald_ncut 8
  xc pbe96
  lmbfgs
  cutoff 10.0
  mult 1
  dplot
     density diff diff1.cube
  end
   
  #spin penalty functions
  pspspin up   d -1.0 1:2
  pspspin down d -1.0 3:4
end
task pspw energy
task pspw pspw_dplot

nwpw
  pspspin off
  dplot
     density diff diff2.cube
  end
end
task pspw energy
task pspw pspw_dplot


3d symmetry space groups developments

March 17-20, 2011 (EJB) - Added to the geometry section of the development manual a table of space groups contained nwchem [1]. Right now the table only contains setting 1 results for the Cubic groups.


The following nwchem input decks can be used to generate the data Media:gensym.nw.

Bug Fixes

March 20, 2011 (EJB) - systems w/ zero down electrons not working in BAND. The problem was that a check for ne(ms).eq.0 was missing in the Pneb_www_Multiply1, Pneb_www_Multiply2, and Pneb_www_Multiply3 routines.