My Community

hi, I have a terrible problem that I couldn't solve for long time.

I use the same INCAR POSCAR POTCAR KPOINTS,but different vasp version vasp.4.6.35 and vasp.5.2.12 ,but I find some wierd thing happened.
free energy TOTEN = -43.497344 eV (vasp.4.6.35 version)

but free energy TOTEN = 153.446602 eV (vasp.5.2.12)------>positive ??

I don't know why?
My INPUT FILE:

INCAR:
SYSTEM = MoS2
ISTART = 0 # job : 0-new 1-cont 2-samecut
ISPIN =2
ICHARG = 2
ENCUT =500
PREC = H # precision : medium, high low
NELM = 1000 # maximal ELM
EDIFF = 1E-05 # stopping-criterion for ELM
IBRION=2
ISIF =2
EDIFFG=-0.01
# NPAR =1
POTIM =0.20
POSCAR:
MoS2 {VASPAtoms:2Mo 4S}
3.16000004
0.86602540 -0.50000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 3.89033678
2 4
Direct
0.33333333 0.66666667 0.75000000
0.66666667 0.33333333 0.25000000
0.33333333 0.66666667 0.37790361
0.66666667 0.33333333 0.87790361
0.66666667 0.33333333 0.62209639
0.33333333 0.66666667 0.12209639

I did do the same calulation as Si with thest two vasp version,so I think that's some other reason?please help me!!

thanks in advance!

H.H.GUO

sorry,I need to say. I did a test for Silicon use the two vasp version,I got the same TOTEN energy.

But here,something different,please give me some tips!