LibXC giving EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 for GGA_X/C_PBE
Posted: Thu Mar 07, 2024 10:50 am
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.
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
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.
Code: Select all
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------
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