Error when performing "LCALCEPS = .TRUE." calculations

[yargk]

Hi VASP bug forum,

"LCALCEPS= .TRUE." calculations to determine the dielectric constant cause vasp to crash at the beginning of the 3rd electronic self consistency loop, corresponding to the application of a finite electric field. This error occurs on multiple machines with different architectures, with vasp 5.3.3 compiled with O1 optimization (also crashes with O3). The error occurs with a 16 atom unit cell oxide, but I am able to run the NaF example in the vasp manual with no problems. Any help would be appreciated, thanks!

Here is the text from the crash:

DMP: 14 -0.102372791088E+03 -0.14170E-08 -0.51304E-08 1152 0.197E-07-0.181E-07
Total vdW correction in eV: 21.0578775
gam= 0.382 g(H,U,f)= 0.766E-09 0.812E-08 0.187E-35 ort(H,U,f) =-0.692E-09-0.784E-08-0.335E-35
DMP: 15 -0.102372791089E+03 -0.83310E-09 -0.22525E-08 1152 0.889E-08-0.853E-08
final diagonalization
p_tot=( 0.350E-04 0.100E-05 0.799E-08 )
Total vdW correction in eV: 21.0578774
N E dE d eps ncg rms rms(c)
Total vdW correction in eV: 21.0578742
p_tot=( 0.350E-04 0.100E-05 0.799E-08 )
dp_tot=( 0.000E+00 0.000E+00 0.000E+00 ) diag[e(oo)]=( 1.00000 --- --- )
EDWAV: internal error, the gradient is not orthogonal 1 1
7.35544451735388
EDWAV: internal error, the gradient is not orthogonal 1 1
7.43897288334140
EDWAV: internal error, the gradient is not orthogonal 1 1

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP