Dear Amitava,

Thank you for your reply. I followed the link you sent already but I have a confusion. In that example it has only one POSCAR file and one MODECAR. But I had two POSCAR files, one of reactant and one of product and then I created the MODECAR using both POSCAR files. And after completion of the simulation I do not get any DIMCAR file like the example. My INCAR file is as follows:

GGA = RP

IBRION=3

POTIM=0.0

ISYM=0

NSW=500

EDIFF=1E-5

EDIFFG=-0.02

ALGO = normal

PREC=Normal

LREAL= .FALSE.

LWAVE=.FALSE.

LCHARG=.FALSE.

NPAR=60

ISMEAR = 1

KGAMMA = .TRUE.

SIGMA = 0.10

ISPIN = 2

# DIMER PARAMETERS

ICHAIN=2

DdR=0.005

DRotMax=4

DFNMin=0.01

DFNMax=1.0

# OPTIMIZER PARAMETERS

IOPT=2

Please suggest me where I am mistaken.

Thanks again.

Regards,

Sumegha

hallo,

I have a question I've built GaP7Si with POSCAR but I do not know how hydrogen can be added to phosphorus atoms