Hi,
I have two question
1)I used Fe13 as a catalyst for the nucleation of SWCNT. After two stage, i.e. Fe13+20C, on the third stage (5,0), the added carbon atoms form a ring far away from the CNT. Why? Pls I need your help. I got the same for T=0K and T=400K. I raised the temperature but no change at all.
2)Is it possible to plot the electrostatic potential map from VASP output?
Thanks
Anteneh
<span class='smallblacktext'>[ Edited ]</span>
ELECTROSTATIC POTENTIAL MAP
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gelemsso
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ELECTROSTATIC POTENTIAL MAP
Last edited by gelemsso on Fri Feb 08, 2013 6:35 pm, edited 1 time in total.
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admin
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ELECTROSTATIC POTENTIAL MAP
1: a non-vasp question
2: electrostatic potential is calculated using LVTOT=.TRUE., written in LOCPOT file. More details e.g. in the previous discussion:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.5071
2: electrostatic potential is calculated using LVTOT=.TRUE., written in LOCPOT file. More details e.g. in the previous discussion:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.5071
Last edited by admin on Mon Feb 11, 2013 2:19 pm, edited 1 time in total.
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gelemsso
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ELECTROSTATIC POTENTIAL MAP
Hi dear Admin,
Thanks a lot for the information you gave me about LOCPOT. I used VMD to plot it but my plot is not good as I expect. Is that the right choice for plotting?
thanks
Anteneh
Thanks a lot for the information you gave me about LOCPOT. I used VMD to plot it but my plot is not good as I expect. Is that the right choice for plotting?
thanks
Anteneh
Last edited by gelemsso on Thu Feb 14, 2013 3:39 am, edited 1 time in total.