hello everyone,
I am doing a VASP calculation, and I encounter the error code "Error EDDDAV: Call to ZHEGV failed. Returncode = 11 1 12". I do not know how to solve it. here is my INCAR file .
Global Parameters
ISTART = 0 # 0= initialize the orbitals,1 =if wavecar file exists 2 = continuation job/restart with constant basis set
ICHARG = 2
LREAL = .FALSE. # (Projection operators: automatic)
ENCUT = 520 #(Cut-off energy for plane wave basis set, in eV)
PREC = Accurate #(Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE = .FALSE. #(Write WAVECAR or not)
LCHARG = .TRUE. #(Write CHGCAR or not)
!Electronic Relaxation
ISMEAR = 2 #(Gaussian smearing, metals:1)
SIGMA = 0.2 #(Smearing value in eV, metals:0.2)
NELM = 90 #(Max electronic SCF steps)
NELMIN = 6 #(Min electronic SCF steps)
EDIFF = 1E-08 #(SCF energy convergence, in eV)
!Ionic Relaxation
NSW = 1000 #(Max ionic steps)
IBRION = 2 #(Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 3 #(Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02 #(Ionic convergence, eV/AA)
#ISYM = 0 #(Symmetry: 0=none, 2=GGA, 3=hybrids)
ISPIN = 2
Honestly, this is a very, very common VASP error during a diagonalisation procedure, and there are a lot of possible origins. First, have you checked your initial geometry to see if there's no issue (overlapping atoms for example)?
Then, a few notes:
- ISMEAR = 2 is not Gaussian, it's the second order Methfessel-Paxton smearing so be careful
- NELM = 90 is extremely low, you can safely put it at 1000 (or even beyond) to be sure that the electronic loop does converge before proceeding to the Ionic loop otherwise you are going to have weird results, especially considering the next note.
- EDIFF = 1E-08 is a very, very, strict energy convergence tolerance. Usually, the only cases where you would need such a value is for GW/CRPA calculations, which is not your case here. A value of 1e-5 (or 1e-6 in the worst cases) should be sufficient for this calculation. In fact, coupled with your very low NELM value, I'm pretty sure this could lead to spurious results.
- ISPIN = 2 without initializing MAGMOM leads to a ferromagnetic state initialization with +1 on each atom, which could lead to the error you see if the system has no such ground state.
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