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The energy of atom is positive or negative？
Posted: Wed Mar 16, 2011 12:15 pm
by dyc_2008
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>
The energy of atom is positive or negative？
Posted: Wed Mar 16, 2011 12:51 pm
by alex
What does your physics education tell you?
The energy of atom is positive or negative？
Posted: Wed Mar 16, 2011 2:17 pm
by lexa
i think its passive! no? ;-)
The energy of atom is positive or negative？
Posted: Wed Mar 16, 2011 10:45 pm
by kambiz
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
The energy of atom is positive or negative？
Posted: Mon Apr 01, 2013 4:52 pm
by bsmile
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.