[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 59, Issue 21

[jsxz]

Dear Vinay
You should set Eigensolver = RelativelyRobust{}

Regards
chao









At 2012-12-27 19:00:01,dftb-plus-user-request at dftb-plus.info wrote:
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>Today's Topics:
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>   1. 'Failure in dsygvd routine' error during relaxation (Vinay Hegde)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Thu, 27 Dec 2012 00:37:10 +0530
>From: Vinay Hegde <vinayhegde at jncasr.ac.in>
>To: "User list for DFTB+ related questions"
>	<dftb-plus-user at dftb-plus.info>
>Subject: [DFTB-Plus-User] 'Failure in dsygvd routine' error during
>	relaxation
>Message-ID:
>	<CABzhFqTxowKFgUb-kdAO1PdjOuGXuQNyajWY5UqcqmvkkazRxQ at mail.gmail.com>
>Content-Type: text/plain; charset=UTF-8
>
>Hi,
>
>I was trying to relax my system with "SCC = No" option and DFTB+
>crashes with the following error:
>"ERROR!
>-> Failure in diagonalisation routine dsygvd, non-positive definite
>overlap! Minor    796 responsible."
>
>Any inputs on why this might be happening and how it may be resolved?
>
>Regards,
>Vinay
>
>--
>
>Vinay Ishwar Hegde
>Graduate Student
>Theoretical Sciences Unit (TSU)
>Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
>Jakkur, Bangalore 560 064
>Email: vinayhegde at jncasr.ac.in
>Phone: +91-96639-92336
>
>
>------------------------------
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>End of DFTB-Plus-User Digest, Vol 59, Issue 21
>**********************************************
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