Ive been trying to do energy calculations under the influence of a perturbative field with the BLYP and B3LYP functionals. Using the following input files: BLYP: %mem=30000mb %nproc=30 #P BLYP/aug-cc-pVQZ ExtraLinks=L608 SCF(CONVER=10,nosymm) NoSymmetry field=read UNITS=BOHR water 0 1 C 1.45...

Using the below code I am trying to calculate the formation energy per atom and bandgap given the cif file. the values that are present in the material project. but I got these values which are wrong for formation energy per atom. can anyone point out where I am doing wrong.or the correct code to...

I performed full structure optimisation (positions, cell volume and cell shape) using 15x15x3 k-mesh in VASP and safely assumed that the structure is reasonably relaxed as the external pressure found ~0.8 kB. When I took this relaxed structure (CONTCAR) to a different folder for SCF calculation (...