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
the different free energy TOTEN in different version
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- guo,huaihong
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the different free energy TOTEN in different version
Last edited by guo,huaihong on Fri May 04, 2012 12:38 pm, edited 1 time in total.
Guo,huaihong
- guo,huaihong
- Newbie
- Posts: 7
- Joined: Fri Apr 23, 2010 1:48 pm
- License Nr.: 5-583
- Location: 72 Wenhua Road,Shenyang 110016, China
the different free energy TOTEN in different version
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!
But here,something different,please give me some tips!
Last edited by guo,huaihong on Fri May 04, 2012 12:44 pm, edited 1 time in total.
Guo,huaihong