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band energy change upon lattice deformation
Posted: Mon Mar 05, 2012 4:56 am
by dong913
Hi, all
We are doing 3D calculations, and we need to get band energy shift with lattice dilation, but the E-zero may change in each calculation. Anybody can give me suggestions to solve the problem?
Thanks.
Dong
band energy change upon lattice deformation
Posted: Mon Mar 05, 2012 6:00 am
by dong913
One more question: is the totoal energy in OUTCAR or OSZICAR the absolute energy?
band energy change upon lattice deformation
Posted: Thu Mar 08, 2012 9:20 am
by tlchan
[quote="dong913"]
is the totoal energy in OUTCAR or OSZICAR the absolute energy?
[/quote]
I think VASP subtracts the atomic energies away from the total energy, and the cohesive energy is printed. The total energy itself is an absolute energy for a neutral system. For a charged calculation, the total energy depends on the boundary condition of the system.
band energy change upon lattice deformation
Posted: Thu Mar 08, 2012 12:32 pm
by b_lack
it's better to used another language as a controller like bash. Do a single step relaxation (NSW=1) and then calculate the band energy, and copy the everything from that folder to a new folder and replace the POSCAR with the CONTCAR from last result, and repeat single step relaxation again --> band energy again and copy again until the energy different is small or position different is small. And you'll have many forders for each relaxation step contain band energy.