ABINIT 7.10.4 is not performed DATASET2 step within PBE0

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ABINIT 7.10.4 is not performed DATASET2 step within PBE0

Postby Steve » Sat Oct 17, 2015 11:44 am

t37.outA
Results
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t37.out
Results in detail
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t37.in
Input data file
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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.
Steve
 
Posts: 22
Joined: Tue Feb 08, 2011 9:48 pm

Re: ABINIT 7.10.4 is not performed DATASET2 step within PBE0

Postby Steve » Sat Oct 17, 2015 12:35 pm

By the way, in ABINIT 7.4.3 under Windows
this problem is solved completely.
Best wishes, Steve.
Steve
 
Posts: 22
Joined: Tue Feb 08, 2011 9:48 pm

Re: ABINIT 7.10.4 is not performed DATASET2 step within PBE0

Postby Steve » Sat Oct 17, 2015 2:16 pm

Running this program with HGH pseudopotential of Fe
povides a complete performance.
In case of PAWs it stopes after Dataset1 completion.
Regards, Steve.
Steve
 
Posts: 22
Joined: Tue Feb 08, 2011 9:48 pm


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