internal error in: radial.F at line: 844

[paulfons]

I was attempting a dielectric calculation on a relaxed structure (to obtain the Born charges for IR calculations). The dielectric calculation proceeds normally to component 3 of the dielectric tensor and then terminates with the above radial.F error. The original error was encountered using vasp.6.3.2 (and vasp_std), but I confirmed the same error occurs when vasp.5.4.4 is used. I tried a few variations in the parallelizaton settings, but the run always crashed in the same place.
The error is reproduced below. The input files are attached.

Code: Select all

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: radial.F  at line: 844                               |
|                                                                             |
|     4 746.082 -3.368 93.178 1.2 -4.54 -240.326 -0.467 -0.475 3.814          |
|      4 746.082 -3.368 93.178 1.2 -4.54 -240.326 -0.467 -0.475 3.814         |
|      internal error in RAD_INT: RHOPS /= RHOAE                              |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
    1
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[11572,1],0]
  Exit code:    1
--------------------------------------------------------------------------

[martin.schlipf]

Thank you for the concise bug report. I could reproduce the issue and will investigate its cause.

[martin.schlipf]

PS: It looks like the convergence in the last step fails. Perhaps that in turn causes the other issue.

[paulfons]

After trying several variations to get the last SCF loop to converge, I realized that I had not explicitly specified SPIN=2 in the INCAR file. Including this resolved the convergence problem as well as the radial.f error. It might be a good thing to turn on spin if LDAU is specified, but certainly it is the user's (my!) fault.

[martin.schlipf]

I had a closer look at the calculation and it seems that you did not specify and magnetic moments (ISPIN, MAGMOM). This is almost certainly not what you want for this system and leads to a metallic ground state. If I use a AFM input, I get a gap of 1.86 eV instead.

Edit: It seems you already found this out yourself.