PSPW Car-Parrinello Recentering Starting Geometery

From NWChem

Viewed 340 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 19
Posts 26
Hello,

When I use the PSPW module to run Car-Parrinello dynamics, it is re-centering the initial geometry and I have no idea how it it is translating the center position. I start with the box origin as the bottom, front corner but when I run the simulation and output the xyz coordinates, it seems that the origin is placed at the center of the box. Is this correct? How can I stop this?

Thanks,
Stacey

Forum Regular
Threads 1
Posts 180
Have you attempted to define your system through the geometry block and used the nocenter option (https://github.com/nwchemgit/nwchem/wiki/Keywords-on-the-GEOMETRY-directive)?

Clicked A Few Times
Threads 19
Posts 26
I read in the xyz coordinates:


""""""""""""""""""""""""""""""""""""""""echo

memory total 10000 mb

start NWPW_Water

title "NWPW_Water"

charge 0

geometry units angstroms nocenter noautosym noautoz
   load format xyz "input.xyz"
end

NWPW
   simulation_cell units angstroms
lattice
lat_a 11.4363
lat_b 11.4363
lat_c 11.4363
alpha 90.0
beta 90.0
gamma 90.0
end
end

   xc pbe96-grimme3
lmbfgs
tolerances 1.0e-5 1.0e-5
cutoff 40.0

   car-parrinello
fake_mass 500
time_step 5
loop 10 100000
nose-hoover 100.0 298.15 100.0 298.15 1 1
xyz_filename water_traj.xyz
end
end
task pspw energy
task pspw car-parrinello
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

Quote:Sean Nov 27th 10:44 am
Have you attempted to define your system through the geometry block and used the nocenter option (https://github.com/nwchemgit/nwchem/wiki/Keywords-on-the-GEOMETRY-directive)?


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC