[gpaw-users] HSE06 Assertion error

[Korina Kuhar]

Thanks :)

Korina Kuhar
PhD student
DTU Physics


Technical University of Denmark
        [http://www.dtu.dk/%7E/media/DTU_Generelt/Andet/DTU_email_logo_01.gif]

Department of Physics
Fysikvej
Building 307
2800 Kgs. Lyngby
Denmark
Direct +45 45253293
kokuha at fysik.dtu.dk<mailto:kokuha at fysik.dtu.dk>
www.fysik.dtu.dk<http://www.fysik.dtu.dk>
________________________________
From: Morten Niklas Gjerding
Sent: Tuesday, June 07, 2016 9:55 AM
To: Korina Kuhar; gpaw-users at listserv.fysik.dtu.dk
Subject: RE: HSE06 Assertion error

Hi Korina.

Yes, you should save the wfs as well, just as you write.

// Morten
________________________________
From: Korina Kuhar
Sent: Tuesday, June 07, 2016 9:49 AM
To: Morten Niklas Gjerding; gpaw-users at listserv.fysik.dtu.dk
Subject: RE: HSE06 Assertion error

Hi Morten,

thanks for the reply.
Just a question, I should save the whole wavefunction ( calc.write('gs.gpw','all')) ?


\Korina

Korina Kuhar
PhD student
DTU Physics


Technical University of Denmark
        [http://www.dtu.dk/%7E/media/DTU_Generelt/Andet/DTU_email_logo_01.gif]

Department of Physics
Fysikvej
Building 307
2800 Kgs. Lyngby
Denmark
Direct +45 45253293
kokuha at fysik.dtu.dk<mailto:kokuha at fysik.dtu.dk>
www.fysik.dtu.dk<http://www.fysik.dtu.dk>
________________________________
From: Morten Niklas Gjerding
Sent: Tuesday, June 07, 2016 9:42 AM
To: Korina Kuhar; gpaw-users at listserv.fysik.dtu.dk
Subject: RE: HSE06 Assertion error

Hi Korina.

I think it has to do with the fact that you give a parallel instance of a calculator to EXX. Try to save the calculator using calc.write('gs.gpw') and then do the HSE calculation but using

EXX('gs.gpw', ...)

instead of EXX(calc, ...).

// Morten
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Korina Kuhar via gpaw-users [gpaw-users at listserv.fysik.dtu.dk]
Sent: Tuesday, June 07, 2016 9:11 AM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] HSE06 Assertion error

Dear all,

I'm trying to do a hybrid calculation using HSE06 and I get the following error:
Anyone has an idea what goes wrong (script in the attachment)?


rank=02 L7: AssertionError
GPAW CLEANUP (node 2): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
rank=07 L7: AssertionError
GPAW CLEANUP (node 7): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
rank=04 L0: Traceback (most recent call last):
rank=04 L1:   File "HSE0_nitrides.py", line 39, in <module>
rank=04 L2:     txt=comp+'_'+name+'.txt')
rank=04 L3:   File "/home/camp/kokuha/Software/gpaw/gpaw/xc/exx.py", line 66, in __init__
rank=04 L4:     timer=timer)
rank=04 L5:   File "/home/camp/kokuha/Software/gpaw/gpaw/response/pair.py", line 563, in __init__
rank=04 L6:     assert calc.wfs.world.size == 1
rank=04 L7: AssertionError
GPAW CLEANUP (node 4): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!



Thanks a lot,

Korina.


Korina Kuhar
PhD student
DTU Physics


Technical University of Denmark
        [http://www.dtu.dk/%7E/media/DTU_Generelt/Andet/DTU_email_logo_01.gif]

Department of Physics
Fysikvej
Building 307
2800 Kgs. Lyngby
Denmark
Direct +45 45253293
kokuha at fysik.dtu.dk<mailto:kokuha at fysik.dtu.dk>
www.fysik.dtu.dk<http://www.fysik.dtu.dk>
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