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Date: Sat, 22 Jul 2006 15:05:20 +0200 (CEST)
From: Jacek Piechota <J.Piechota@icm.edu.pl>
To: nwchem-users <nwchem-users@emsl.pnl.gov>
Subject: [NWCHEM] SIC calculation for bulk ZnO crystal
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Dear NWChem-Users,


I am interested in calculating electronic structure of ZnO crystal with 
different approximations to exchange-correlation functional, and compare 
it with SIC (Self-Interaction Correction) calculation as well.

However, preliminary data yields something like this:
 
ZnO_SIC_perturbative: exc-corr  energy         :  -0.2086231202E+02
ZnO_SIC_perturbative: SIC-exc-corr energy      :   0.0000000000E+00
ZnO_SIC_perturbative: K.S. SIC-exc-corr energy :   0.0000000000E+00

for perturbative SIC calculation, and the same for self-consistent SIC 
calculation:

ZnO_SIC_SCF: exc-corr  energy          :  -0.2072936772E+02
ZnO_SIC_SCF: SIC-exc-corr energy       :   0.0000000000E+00
ZnO_SIC_SCF: K.S. SIC-exc-corr energy  :   0.0000000000E+00

These 0.0000000000E+00 values look strange to me - is this 
correct? 

Also, is it possible to get somehow from NWPW calculation density of 
states rather than Mulliken population analysis?

Below I have included a typical input file for your inpection.


Best, 

Jacek


---8<------------------------------------------------------------


title "ZnO wurzite unit cell - energy calculation"

start ZnO_PSPW

print high
echo

#**** Enter the geometry using fractional coordinates ****

geometry units angstroms center noautosym noautoz print 
  system crystal 
    lat_a 3.292d0
    lat_b 3.292d0
    lat_c 5.283d0
    alpha 90.0d0
    beta  90.0d0
    gamma 120.0d0
  end
Zn     0.33333d0   0.66667d0   0.00000d0
O      0.33333d0   0.66667d0   0.38120d0
end

#***** setup the nwpw gamma point code ****
nwpw
   simulation_cell
     ngrid 16 16 16
   end
#   xc pbe96
   ewald_ncut 8
   mulliken
end

set pspw:SIC_orbitals 1:9
# set pspw:SIC_relax .false. # Default - Perturbative SIC calculation
set pspw:SIC_relax .true. # Self-consistent SIC calculation

set nwpw:minimizer 2
set nwpw:psi_brillouin_check .false.  

task pspw energy