ABINIT 7.10.4 is not performed DATASET2 step within PBE0
Posted: Sat Oct 17, 2015 11:44 am
Dear experts,
for Fe bcc
the PBE0 approach
calculating
running ABINIT 7.10.4 on Linux provided the folowing results (in more detail in attachments):
ETOT 30 -124.41566100337 -4.82E-08 2.02E-04 6.61E-09 2.222
scprqt: <Vxc>= -4.5135628E-01 hartree
At SCF step 30 nres2 = 6.61E-09 < tolvrs= 1.00E-08 =>converged.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
abinit 0000000003A09921 Unknown Unknown Unknown
abinit 0000000003A08077 Unknown Unknown Unknown
abinit 00000000039B2014 Unknown Unknown Unknown
The planned in Dataset2
total DOS was not done.
What is wrong?
With kindest regards, Steve.