My Community

hello everyone :
I have a probleme with doing MD calculation in VASP

The MD always fails after several hundreds of steps with a information as:
ERROR WAVPRE_NOIO: Call to routine ZHEEV failed

When the calculation fails, the OUTCAR always ends with lines like:
ENERGIE OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -94.435535 see above
kinetic Energy EKIN = 0.221876 (temperature 343.30 K)
nose potential ES = 0.700374
nose kinetic EPS = 0.049224
---------------------------------------------------
total energy ETOTAL = -93.464061 eV

maximum distance moved by ions : 0.53E-03


Here is my INCAR
SYSTEM = Molecular Dynamics

ISTART = 0
ICHARG = 2
ISPIN = 1

ENCUT = 400
LREAL = Auto
PREC = Normal
NELM = 100
NELMIN = 6
EDIFF = 1E-4
NSW = 1000
IBRION = 0
ISIF = 0
NWRITE = 0
SMASS = 0.005
ISYM = 0
POTIM = 0.1
TEBEG = 300
NBLOCK = 1

ISMEAR = -1
SIGMA = 0.2

ALGO = Very_Fast
GGA = PE


LWAVE = .FAlSE
LCHARG = .FALSE

And what's the problem, and why the fault occurs?how to solve it ?
thank you for any suggestions!

Hi,

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