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Electrostatic potential
Posted: Mon May 16, 2011 4:18 pm
by corbin
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!
Electrostatic potential
Posted: Mon May 16, 2011 4:33 pm
by alex
Safe the WAVECAR and CHG* in the first run, than you'll have a minimum of steps. No chance otherwise.
Cheers,
Alex
Electrostatic potential
Posted: Tue May 17, 2011 4:45 am
by corbin
[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.
Electrostatic potential
Posted: Wed May 18, 2011 5:23 pm
by corbin
[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>
Electrostatic potential
Posted: Thu May 19, 2011 12:28 pm
by nickkhun23
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>