My Community

Dear VASP users,
I am trying to use force optimizer method in VASP, using IOPT =1, POTIM = 0, IBRION=3, with 5 images. However after run, all CONTCARs are same as POSCARs after 150 ionic steps and also in all CONTCARs below the coordinates I am seeing Nan Nan Nan.....
My INCAR looks like-
ISTART = 0
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2
MAGMOM = 40*2.0 24*0
LASPH = T aspherical Exc in radial PAW
ICHAIN =0
IMAGES =5
IOPT =1
LCLIMB = .True.
Dispersion Interaction
LVDW = .TRUE. ## add a semi-empirical dispersion
Electronic Relaxation 1
ENCUT = 450.0 eV 36.75 Ry 6.06 a.u. 6.65 6.65 6.65*2*pi/ulx,y,z
EDIFF = 0.1E-07 stopping-criterion for ELM
Ionic Relaxation
EDIFFG = -0.01 stopping-criterion for IOM
NSW = 150 number of steps for IOM
NBLOCK = 1; KBLOCK = 500 inner block; outer block
IBRION = 3 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 stress and relaxation of ions
POTIM = 0 time-step for ionic-motion
INCURV = 0.001
ISMEAR = -5
SIGMA = 0.1
GGA_COMPAT = .FALSE
----------------------------


I am trying to use it first time, so It might also possible that I am doing any basic mistake. Please correct me if you have used this LBFGS method before.
Thanks,
Abhishek

you should rather contact the support of the Henkelman group if you use the climbing image method. parameters like INCURV are not part of the standard distribution of vasp.