energy-volume minimisation
Posted: Mon Jun 12, 2006 8:56 am
Hi friends ,i am trying to construct an Energy volume plot for delta zncl2, in order to calculate the equilibrium lattice constant.I am using the tags:
IBRION=2
ISIF=2
ISMEAR=0
PREC=High
NSW=100
I gave relaxations and re-relaxations until the CONTCAR and POSCAR files exactly matched..I then used the final TOTEN value from the OUTCAR file[without entropy] and plotted it against volume for different values of lattice constant (a,b,c i have varied c keeping the other 2 constant).
However,i am not getting an energy minimum in the region around the experimental lattice constant even though external pressure ->0 around experimental lattice constant.Energy minimum comes only around volume corresponding to ~(lattice constant+0.5) angstroms.
Have I missed a step? is something left to be done?am i reading the wrong energy value?please suggest.
The manual says i need to give a run with ISMEAR=-5 and no relaxations.Can somebody please provide the other parameters of the required INCAR file(especially ISIF)?
IBRION=2
ISIF=2
ISMEAR=0
PREC=High
NSW=100
I gave relaxations and re-relaxations until the CONTCAR and POSCAR files exactly matched..I then used the final TOTEN value from the OUTCAR file[without entropy] and plotted it against volume for different values of lattice constant (a,b,c i have varied c keeping the other 2 constant).
However,i am not getting an energy minimum in the region around the experimental lattice constant even though external pressure ->0 around experimental lattice constant.Energy minimum comes only around volume corresponding to ~(lattice constant+0.5) angstroms.
Have I missed a step? is something left to be done?am i reading the wrong energy value?please suggest.
The manual says i need to give a run with ISMEAR=-5 and no relaxations.Can somebody please provide the other parameters of the required INCAR file(especially ISIF)?