My Community

I am trying to calculate the work function of Graphen with molecule on the top. I am using the vtotav script to average the potential.

I have a error when using vtotav:

Which direction to keep? (1-3 --- 1=X,2=Y,3=Z)
3
81
positions read
Error opening or reading file LOCPOT.
item : 82
The LOPCOTfile contain 87 atoms, not 81 but error note 81 atoms.

This is the LOPCOT file:

graphene
1.00000000000000
12.778200 -7.377500 0.000000
12.778200 7.377500 0.000000
0.000000 0.000000 20.000000
74 1 2 4 6
Direct
0.999663 0.334722 0.149962
0.055319 0.390209 0.149224
0.166337 0.334793 0.148403
0.999686 0.501307 0.149383
0.221881 0.390263 0.147462
0.055320 0.556789 0.148967
0.332888 0.334838 0.147579
0.166412 0.501221 0.147847
0.999692 0.667902 0.149676
0.388391 0.390348 0.147675
0.221976 0.556787 0.147740
0.055248 0.723482 0.149581
0.499455 0.334855 0.148583
0.332988 0.501373 0.147078
0.166373 0.667889 0.148675
0.999635 0.834617 0.150312
0.554989 0.390367 0.148468
0.388458 0.556874 0.147080
0.221931 0.723448 0.148835
0.055202 0.890186 0.150393
0.666082 0.334783 0.149619
0.499511 0.501385 0.147562
0.333018 0.667842 0.148041
0.166341 0.834579 0.149806
0.721729 0.390257 0.149706
0.555016 0.556840 0.148462
0.388476 0.723491 0.148900
0.221843 0.890227 0.150029
0.832870 0.334720 0.150219
0.666154 0.501353 0.149256
0.499551 0.667978 0.148959
0.332968 0.834620 0.149735
0.888513 0.390231 0.150057
0.721766 0.556874 0.149694
0.555068 0.723568 0.149739
0.388446 0.890314 0.150167
0.832916 0.501340 0.149872
0.666214 0.668009 0.149906
0.499554 0.834735 0.150203
0.888561 0.556848 0.149858
0.721791 0.723562 0.150398
0.555073 0.890363 0.150693
0.832940 0.667983 0.150206
0.666221 0.834706 0.150836
0.888545 0.723504 0.150382
0.721774 0.890280 0.151136
0.832936 0.834630 0.150959
0.999609 0.001316 0.150881
0.055166 0.056917 0.150766
0.166297 0.001376 0.150437
0.999605 0.168051 0.150729
0.221811 0.057026 0.150369
0.055187 0.223626 0.150311
0.332924 0.001469 0.150347
0.166308 0.168161 0.150104
0.388404 0.057150 0.150356
0.221807 0.223794 0.149369
0.499523 0.001517 0.150653
0.332885 0.168270 0.149597
0.555023 0.057144 0.150633
0.388370 0.223858 0.148823
0.666174 0.001427 0.151111
0.499450 0.168246 0.149694
0.721718 0.057012 0.151085
0.554976 0.223815 0.149694
0.832875 0.001344 0.151185
0.666100 0.168165 0.150546
0.888451 0.056913 0.151102
0.721689 0.223683 0.150517
0.832847 0.168052 0.150949
0.888458 0.223593 0.150720
0.888492 0.890212 0.150930
0.397255 0.209132 0.347982
0.554130 0.369060 0.353567
0.377856 0.388399 0.302563
0.415479 0.461471 0.334888
0.305341 0.349819 0.334533
0.422864 0.524633 0.282425
0.369385 0.509186 0.397478
0.238372 0.347628 0.282709
0.262222 0.390815 0.398963
0.453006 0.164201 0.292040
0.564483 0.301606 0.401376
0.600343 0.422531 0.373733
0.604883 0.313954 0.298587

126 126 168
0.13368316324E+01 0.13431112565E+01 0.13487950764E+01 0.13679913710E+01 0.13572702287E+01
.....................
Could you please give me some instructions to overcome this tissue?

I appreciate to all you help.

Sincerely,
Loc

Dear Loc,

I realized that matlab (or octave ) is much more efficient for dealing with LOCPOT files.

I suggest you to examine my matlab scripts ( plot_LOCPOT.m ) that i used to produce LOCPOT.pdf . The files are available at http://db.tt/GehvzgG

If your graphene structure is periodic along x-y directions. You can directly use them. Just copy .m files into your folder and open plot_LOCPOT.m with matlab or octave.....