Calculation stops without warning
Posted: Sat Mar 08, 2008 8:49 pm
I have sent a calculation of a very simple system
and Vasp starts by reading the pseudo file, which is fine and
it is written in the OUTCAR
US Zn :
energy of atom 1 EATOM=-1489.7187
kinetic energy error for atom= 0.0017 (will be added to EATOM!!)
US O :
energy of atom 2 EATOM= -429.1268
kinetic energy error for atom= 0.0618 (will be added to EATOM!!)
EXHCAR: internal setup
exchange correlation table for LEXCH = 7
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
POSCAR: Zn6O6
positions in cartesian coordinates
and then, it leaves with out any warning.. I can see what the problem is..
thanks!
and Vasp starts by reading the pseudo file, which is fine and
it is written in the OUTCAR
US Zn :
energy of atom 1 EATOM=-1489.7187
kinetic energy error for atom= 0.0017 (will be added to EATOM!!)
US O :
energy of atom 2 EATOM= -429.1268
kinetic energy error for atom= 0.0618 (will be added to EATOM!!)
EXHCAR: internal setup
exchange correlation table for LEXCH = 7
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
POSCAR: Zn6O6
positions in cartesian coordinates
and then, it leaves with out any warning.. I can see what the problem is..
thanks!