Hi everyone,
I am using band_dplot (in NWChem) to calculate the electron density. However, I met a problem:
At first, my structure is :
After band_dplot, my structure is:
It's very wild, because my structure has been changed. As I know, when we do band_dplot to get the electron density, the structure shouldn't been changed.
My input file is :
title "tequil 300K crystall opyimize"
start graphite-slab-v3+-opt
memory 2200 mb
permanent_dir /work/alexandrov/zhenjiang/NWCHEM6.5/graphite/V3+/EDD/graphite-slab-surface-center-graphite-V3+
scratch_dir /work/alexandrov/zhenjiang/NWCHEM6.5/graphite/V3+/EDD/graphite-slab-surface-center-graphite-V3+
charge 3
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
V -0.447032 0.447909 0.464435
C 0.026465 -0.027633 0.004837
C 0.026543 0.305702 0.004840
C 0.026425 -0.361073 0.004854
C 0.359886 -0.027622 0.004838
C 0.359764 0.305606 0.004802
C 0.359799 -0.360972 0.004836
C -0.306904 -0.027732 0.004829
C -0.306878 0.305707 0.004817
C -0.306797 -0.360967 0.004805
C 0.137486 -0.138642 0.004863
C 0.137464 0.194763 0.004834
C 0.137375 -0.472019 0.004861
C 0.470835 -0.138552 0.004845
C 0.470725 0.194654 0.004820
C 0.470818 -0.471973 0.004825
C -0.195944 -0.138653 0.004833
C -0.195845 0.194681 0.004838
C -0.195842 -0.471900 0.004834
C -0.023574 0.022958 -0.197160
C -0.023594 0.356272 -0.197152
C -0.023557 -0.310386 -0.197197
C 0.309773 0.022944 -0.197209
C 0.309757 0.356293 -0.197228
C 0.309754 -0.310372 -0.197140
C -0.356895 0.022973 -0.197152
C -0.356897 0.356270 -0.197202
C -0.356913 -0.310374 -0.197219
C -0.134687 0.134067 -0.197137
C -0.134667 0.467397 -0.197179
C -0.134670 -0.199250 -0.197212
C 0.198639 0.134058 -0.197223
C 0.198647 0.467420 -0.197179
C 0.198660 -0.199273 -0.197175
C -0.468016 0.134049 -0.197186
C -0.468028 0.467405 -0.197236
C -0.468040 -0.199267 -0.197178
C -0.002862 0.004412 -0.410778
C -0.002864 0.337524 -0.411168
C -0.001279 -0.328248 -0.411366
C 0.329893 0.002881 -0.411321
C 0.329281 0.336879 -0.411711
C 0.329908 -0.328374 -0.411806
C -0.335947 0.004493 -0.411155
C -0.335602 0.337095 -0.412276
C -0.335198 -0.327709 -0.411756
C 0.108712 -0.107144 -0.410929
C 0.107293 0.225819 -0.411119
C 0.108792 -0.439995 -0.411319
C 0.441601 -0.107134 -0.411299
C 0.441123 0.225050 -0.412088
C 0.441391 -0.439885 -0.412548
C -0.224159 -0.105691 -0.411128
C -0.224194 0.225746 -0.411600
C -0.223475 -0.439448 -0.412174
end
nwpw
lmbfgs
xc pbe96-grimme4
cutoff 50.0
mult 3
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-v3+-opt.movecs
LimitXYZ
-10 10 100
-10 10 100
-10 10 100
density total graphitE-V3+.cube
ELF restricted
end
end
task band band_dplot
Any one can help me? Thank you sooooooooo much!
Best wishes,
Jason
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