How to determine the orbital number of homo in a periodic system?

From NWChem

Viewed 371 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 5
Posts 12
Hi everyone,

I am using dplot to get the homo lumo. However, my system is periodic. I'm not sure which orbital number represents the homo or lomo. My input file is:

title "tequil 300K crystall opyimize"

start graphite-slab-v2+-opt

memory 2200 mb

permanent_dir /work/alexandrov/zhenjiang/NWCHEM6.5/graphite/V2+/EDD/graphite-slab-surface-center-graphite-MO
scratch_dir /work/alexandrov/zhenjiang/NWCHEM6.5/graphite/V2+/EDD/graphite-slab-surface-center-graphite-MO

charge 0
GEOMETRY center noautosym noautoz print xyz
 SYSTEM crystal
lat_a 7.335
lat_b 7.335
lat_c 16.77
alpha 90.0
beta 90.0
gamma 120
END
C -0.001368 0.006852 -0.000246
C -0.001556 0.340093 -0.000267
C -0.001361 -0.326359 -0.000282
C 0.331756 0.006758 -0.000276
C 0.331968 0.340327 -0.000311
C 0.331952 -0.326474 -0.000261
C -0.334688 0.007015 -0.000279
C -0.334670 0.340188 -0.000294
C -0.334889 -0.326556 -0.000306
C 0.109703 -0.104488 -0.000233
C 0.109634 0.228646 -0.000240
C 0.109840 -0.437807 -0.000239
C 0.442939 -0.104656 -0.000238
C 0.443159 0.228842 -0.000270
C 0.443037 -0.437812 -0.000273
C -0.223490 -0.104465 -0.000245
C -0.223619 0.228853 -0.000243
C -0.223702 -0.437994 -0.000276
C 0.002137 -0.005041 -0.201143
C 0.002126 0.328285 -0.201109
C 0.002137 -0.338391 -0.201104
C 0.335455 -0.005079 -0.201127
C 0.335498 0.328307 -0.201231
C 0.335436 -0.338339 -0.201177
C -0.331150 -0.005010 -0.201110
C -0.331171 0.328292 -0.201279
C -0.331204 -0.338384 -0.201246
C -0.109039 0.106218 -0.201151
C -0.109072 0.439526 -0.201185
C -0.109060 -0.227092 -0.201189
C 0.224252 0.106195 -0.201200
C 0.224265 0.439594 -0.201220
C 0.224262 -0.227124 -0.201147
C -0.442372 0.106216 -0.201192
C -0.442386 0.439560 -0.201337
C -0.442412 -0.227085 -0.201245
C -0.000685 -0.000946 -0.403334
C -0.000710 0.332117 -0.403567
C 0.000782 -0.333661 -0.403824
C 0.332010 -0.002455 -0.403780
C 0.331450 0.331507 -0.403836
C 0.332068 -0.333722 -0.404035
C -0.333806 -0.000966 -0.403551
C -0.333367 0.331665 -0.403952
C -0.333127 -0.333041 -0.403754
C 0.110794 -0.112438 -0.403568
C 0.109401 0.220457 -0.403638
C 0.110815 -0.445385 -0.403780
C 0.443790 -0.112439 -0.403751
C 0.443267 0.219765 -0.404109
C 0.443465 -0.445060 -0.404306
C -0.222053 -0.111016 -0.403609
C -0.222100 0.220438 -0.403854
C -0.221443 -0.444911 -0.404119
end

nwpw
  lmbfgs
xc pbe96-grimme4
cutoff 50.0
mult 1
monkhorst-pack 2 2 1
ewald_rcut 3.0
ewald_ncut 8
end


set nwpw:cif_filename graphite.opt

nwpw
 band_dplot
vectors graphite-slab-v2+-opt.movecs
LimitXYZ
-10 10 200
-10 10 200
-10 10 200
orbital view; 1; (Q:which number represents homo?) V2+-MO.cube
end
end

task band band_dplot


Any one can help me? Maybe, just take this input for example? which number should I type to dplot homo? (Does periodicity have any infulence?)

Thank you soooooo much!

Best wishes,
Jason

Clicked A Few Times
Threads 5
Posts 12
Anyone can help me? I will be sooo grateful!

Clicked A Few Times
Threads 5
Posts 12
Anyone can help me? I will be sooo grateful!


Forum >> NWChem's corner >> Running NWChem



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


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