Hi everyone,
I am doing a VASP calculation, (convergence) and I encounter the error code "Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8". I do not know how to solve it.
INCAR:
ALGO = Normal
EDIFF = 1E-8
EDIFFG = -1E-6
ENCUT = 520
IBRION = 2
ICHARG = 2
ISIF = 2
ISMEAR = 1
ISPIN = 2
LORBIT = 11
LREAL = False
LWAVE = False
NELM = 100
NSW = 500
PREC = Accurate
SIGMA = 0.05
NCORE = 12
ADDGRID = True
POTIM = 0.5
POSCAR:
Re C F
1.0000000000000000 2.8300000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8300000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0000000000000000
Re C F
2 1 2
Direct
0.9433333333333334 1.8866666666666667 2.4267249999999998 1.8866666666666667 0.9433333333333334 2.4267249999999998 0.0000000000000000 0.0000000000000000 4.8534499999999996 0.9433333333333334 1.8866666666666667 5.8534499999999996 1.8866666666666667 0.9433333333333334 5.8534499999999996
KPOINTS:
Automatic mesh
0
G 1
0 10 2
Although I am not an expert on VASP it seems this problem might have diverse origins so admittedly you have to try different options as suggested by a search with Google. For example:
https://www.vasp.at/forum/viewtopic.php?t=18883
Another possibility is that somewhat your structure has problems. A question, though
Re C F
1.0000000000000000 2.8300000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8300000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0000000000000000
should not look like
Re C F
1.0000000000000000
2.8300000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8300000000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.000000000000000
with the scaling parameter isolated from the lattice constant?
I hope you can find the solution to your problem, which, however, does not seem to have a very specific origin.
Regards,
Roberto
