ABINIT 7.10.4 is not performed DATASET2 step within PBE0
Moderator: bguster
ABINIT 7.10.4 is not performed DATASET2 step within PBE0
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.
Re: ABINIT 7.10.4 is not performed DATASET2 step within PBE0
By the way, in ABINIT 7.4.3 under Windows
this problem is solved completely.
Best wishes, Steve.
this problem is solved completely.
Best wishes, Steve.
Re: ABINIT 7.10.4 is not performed DATASET2 step within PBE0
Running this program with HGH pseudopotential of Fe
povides a complete performance.
In case of PAWs it stopes after Dataset1 completion.
Regards, Steve.
povides a complete performance.
In case of PAWs it stopes after Dataset1 completion.
Regards, Steve.