My Community

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!

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