I am learning how to calculate piezoelectric tensors with vasp, taking BaTiO3 (mp-5777) as a base. According to my calculations the tensor is [[-0. , -0. , -0. , -0.42231, -0. , -0. ],
[ 0.91759, 3.04261, 2.30926, -0. , 0. , 0. ],
[ 0. , 0. , 0. , -0. , 1.41856, -0. ]], but in materials project the result is [[-0. , -0. , -0. , 0, -0. , 1.302 ],
[ −2.244, −3.437, −0.6925, 0. , 0. , 0. ],
[ 0. , 0. , 0. , -0. , 0, -0. ]]. My incar after relaxation is:
ALGO = Normal
EDIFF = 1E-7
ENCUT = 520.0
IBRION = -1
ISIF = 2
ISMEAR = -5
ISPIN = 2
LASPH = True
LMAXMIX = 4
LORBIT = 11
LREAL = .False.
LWAVE = False
MAGMOM = 10*0.6
NELM = 200
NSW = 0
PREC = Accurate
SIGMA = 0.05
LCHARG = .TRUE.
LEPSILON = .TRUE.
IBRION = 6
Any suggestions as to why these differences occur?