LibXC giving EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 for GGA_X/C_PBE

[ifilot]

Dear VASP developers,

I compiled VASP 6.4.2 in conjunction with libXC 6.2.2 as per the instructions. When executing a benchmark calculation for a CO molecule in a large 10x10x10A unit cell, I get the following error immediately in the first SCF step.

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 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8                  |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

It seems to occur specifically for GGA XC-functionals. For meta-GGA and LDA, I get no errors. I also tried a few other systems, but I obtain the same error. I also tried to start the calculation from a converged PBE calculation by loading the WAVECAR, yet to no avail.

For reproduction purposes, please find attached the relevant files (POSCAR, POTCAR, KPOINTS, INCAR, OUTCAR) as well as the makefile.include I have used in the compilation.

I hope you can help me out in debugging this. Many thanks in advance for your assistance.

Best,
Ivo Filot

[fabien_tran1]

Hi,

This error seems to be caused by negative values of the electron density, which can occur in the vacuum region. The way to fix this problem is to add in the file xclib_grad.F the lines

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         IF (D<=0) THEN
            EXC   = 0._q
            EXCD  = 0._q
            EXCDD = 0._q
            RETURN
         ENDIF

just below

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      ELSE IF (LEXCH==99) THEN

which is at line 337, and then recompile VASP. Thank you very much for having reported this problem.

[ifilot]

Thank you for the quick response! I can confirm that this fix resolves the error.

For whoever is interested, I made a small patch file. To apply the patch

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cd src
wget https://gist.githubusercontent.com/ifilot/c83740bc21aa7231e4e7d442e16e879c/raw/69411fd8b925f1ac9248bfc3733840b98a8b1c2c/vasp6.4.2_xclib_grad.F.patch
patch -p0 < vasp6.4.2_xclib_grad.F.patch

To check, md5 checksum after patching

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md5sum xclib_grad.F

should yield

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e60aaf89af9a4f8b8eda0ddde7a3d3fb  xclib_grad.F

After patching, compile as normal.