Electrostatic potential

Message

corbin · #1 Post by **corbin** » Mon May 16, 2011 4:18 pm

I have done a static electronic calculation, but now I intend to obtain the electrostatic potential at a ion. I check the manual and find the tag LVTOT.

My question is how to obtain the electrostatic potential without repeating the scf calculation, or whether I can get the electrostatic potential by doing a no-scf calculation by adding the tag LVTOT in INCAR.

Any suggestion will be appreciated, thank you in advanced!

alex · #2 Post by **alex** » Mon May 16, 2011 4:33 pm

Safe the WAVECAR and CHG* in the first run, than you'll have a minimum of steps. No chance otherwise.

Cheers,

Alex

corbin · #3 Post by **corbin** » Tue May 17, 2011 4:45 am

[quote="alex"]Safe the WAVECAR and CHG* in the first run, than you'll have a minimum of steps. No chance otherwise.

Cheers,

Alex[/quote]

Thank you very much! I'll adopt your suggestions.

I intend to copy the files of last calculation to a new fold, and set the tag ISTART=1 and ICHARG=1, then start the new calculation.

corbin · #4 Post by **corbin** » Wed May 18, 2011 5:23 pm

[quote="1,NGXC),NY=1,NGYZ),NZ=1,NGZC)[/code"]
But I am not familiar with this language, please help me.
Thank you in advanced!

Best,

Bin Shao

<span class='smallblacktext'>[ Edited Wed May 18 2011, 05:24PM ]</span>

nickkhun23 · #5 Post by **nickkhun23** » Thu May 19, 2011 12:28 pm

Thanks you for the post.
Hi guys, Im a newbie. Nice to join this forum.

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<span class='smallblacktext'>[ Edited Thu May 19 2011, 12:28PM ]</span>