hybrid dft

Rizwan Nabi

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Apr 11, 2016, 6:42:48 AM4/11/16

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Dear cp2k users i am getting ths error while running a job with hybrid functional. Can someone please help me to solve this issue?

** Copyright (C) by CP2K Developers Group (2000 - 2015) **

** **

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* ___ *

* / \ *

* [ABORT] *

* \___/ CPASSERT failed *

* | *

* O/| *

* /| | *

* / \ qs_dispersion_utils.F:121 *

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===== Routine Calling Stack =====

2 qs_init_subsys

1 CP2K

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Regards

Rizwan

Sergey Chulkov

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Apr 11, 2016, 12:07:57 PM4/11/16

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Dear Rizwan,

this is because you have requested the Grimme's dispersion correction with Becke-Johnson damping and provided no dumping parameters for your exchange-correlation functional. Please specify these parameters using either D3BJ_SCALING or REFERENCE_FUNCTIONAL keyword in the PAIR_POTENTIAL section of your input file.

Sergey

Rizwan Nabi

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Apr 11, 2016, 2:58:39 PM4/11/16

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Dear Sergey Chulkov

What should be the value of D3BJ_SCALING in the input file. I mean i do not have any idea regarding this since i am using hybrid functional for the first time. Please help me to solve this issue.

Regards

Rizwan

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Sergey Chulkov

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Apr 12, 2016, 4:36:17 AM4/12/16

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Dear Rizwan,

typically you can find these parameters at www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html .

Best wishes,
Sergey

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