The energy of atom is positive or negative？

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dyc_2008 · #1 Post by **dyc_2008** » Wed Mar 16, 2011 12:15 pm

dear all：
In the OUTCAR of a demo.
I read this：
........
EATOM =432.3788ev
........
........
energy of atom = -432.3788ev

so,I an not sure The energy of atom is positive or negative.

thank you so much
<span class='smallblacktext'>[ Edited ]</span>

alex · #2 Post by **alex** » Wed Mar 16, 2011 12:51 pm

What does your physics education tell you?

lexa · #3 Post by **lexa** » Wed Mar 16, 2011 2:17 pm

i think its passive! no? ;-)

kambiz · #4 Post by **kambiz** » Wed Mar 16, 2011 10:45 pm

Whenever you want to see the energy of your system, type this: "grep F OSZICAR" and it gives you the value of energy for each ionic cycle. AND IT A NEGATIVE VALUE.

Cheers

Kambiz

bsmile · #5 Post by **bsmile** » Mon Apr 01, 2013 4:52 pm

I guess dyc_2008 was asking the question "what's the convention used in vasp" in a more moderate way. So, please don't be too harsh on him or other people who might have the same question. When one gets into a new code, it is fairly easy to ask silly questions, just because he is not familiar with coding conventions and thus get confused.