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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

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