The Problem with running vtotav.f script
Posted: 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
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