The Problem with running vtotav.f script

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
suleechem
Newbie
Newbie
Posts: 1
Joined: Wed Nov 22, 2017 7:43 am
License Nr.: 5-2234

The Problem with running vtotav.f script

#1 Post by suleechem » Thu Nov 23, 2017 7:09 am

Hi VASP users,

I am trying to calculate the work function of single sheet like graphene with molecules on the surface. 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
34
positions read
Error opening or reading file LOCPOT.
item : 35
The LOPCOTfile contain 41 atoms, not 81 but error note 34 atoms. I do not know the meaning of this error massage.

The important information of the LOCPOT file is shown below,

Grphene with molecules on the top
1.00000000000000
8.388313 0.000000 0.107393
-4.142902 7.007088 -0.270607
0.000000 0.000000 15.000000
1 15 12 6 7
Direct
0.493863 0.524282 0.056235
0.184592 0.499643 0.034053
0.599257 0.602360 0.231086
0.352403 0.474929 0.229285
0.062998 0.400964 0.254403
0.113207 0.288388 0.180955
0.823022 0.856180 0.269187
0.887181 0.752739 0.200495
0.913927 0.557235 0.300433
0.748332 0.351460 0.276621
0.826544 0.140407 0.301511
0.751458 0.051649 0.207223
0.442880 0.088776 0.260941
0.473646 0.290148 0.233474
0.475741 0.867167 0.277850
0.358417 0.805194 0.191821
0.078442 0.678687 0.044195
0.081393 0.023128 0.049522
0.250567 0.845571 0.046408
0.253003 0.023798 0.047576
0.568707 0.996867 0.048608
0.571379 0.174465 0.046184
0.738277 0.996820 0.049816
0.740741 0.343792 0.044024
0.905208 0.340890 0.045576
0.910295 0.847618 0.047683
0.910522 0.676989 0.044367
0.910324 0.171122 0.049640
0.069285 0.507132 0.043781
0.084641 0.193305 0.052788
0.405491 0.826440 0.049810
0.417046 0.193295 0.046999
0.734029 0.824574 0.048417
0.740006 0.512753 0.042026
0.478756 0.524173 0.196925
0.148704 0.351427 0.240637
0.820670 0.733595 0.256973
0.886645 0.427712 0.285636
0.752686 0.017759 0.269357
0.521194 0.228953 0.271204
0.355237 0.839838 0.254865

96 96 168
-.13962850309E+02 -.15536246593E+02 -.17362043599E+02 -.19157433589E+02 -.20222918361E+02
........................................................................................................................
Could you help me solve this problem?

Or Could anyone provide a script for people who investigate a single sheet system like graphene instead of a slab model like me?

Best regards

admin
Administrator
Administrator
Posts: 2922
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: The Problem with running vtotav.f script

#2 Post by admin » Mon Mar 05, 2018 3:31 pm

you must have taken a wrong POSCAR input

Post Reply