How to print out the kinetic energy of system in a total energy calculations by VASP.

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sfli
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How to print out the kinetic energy of system in a total energy calculations by VASP.

#1 Post by sfli » Thu Nov 10, 2011 6:58 pm

Dear VASP users,

I am facing a trouble in printing out the kinetic energy of the electrons in a structure optimizations performed by VASP.
I tried to print out the kinetic enrgy term (T, in elf.F) by simply modifying the elf.F file as the following way:
DO N=1, GRID%RL%NP
T=REAL (CKINE(N), KIND=q)
! Modified by myself
!------------------------------------------
WRITE(*,*)N, T
!-------------------------------------------
With this version, it seems that T was printed out, a big number of data. Then I make a sum for all these data, I get a very large value, even for a very small molecule.

I dont' know whether this method makes senses or not?
If it works, why I get a so large valve?

Thanks a lot for your kind help on this question!
Last edited by sfli on Thu Nov 10, 2011 6:58 pm, edited 1 time in total.

support_vasp
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Re: How to print out the kinetic energy of system in a total energy calculations by VASP.

#2 Post by support_vasp » Thu Sep 12, 2024 7:32 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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