[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 38, Issue 6

[Ezgi Erdogan]

Dear All,

The problem of :
*** glibc detected *** malloc(): memory corruption: 0x0000000000a98720 ***
> forrtl: error (76): IOT trap signal

Solved by hisfting maxangular from p state to d state.

Best,
Ezgi

2011/2/11 <dftb-plus-user-request at dftb-plus.info>

> Send DFTB-Plus-User mailing list submissions to
>        dftb-plus-user at dftb-plus.info
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> or, via email, send a message with subject or body 'help' to
>        dftb-plus-user-request at dftb-plus.info
>
> You can reach the person managing the list at
>        dftb-plus-user-owner at dftb-plus.info
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of DFTB-Plus-User digest..."
>
>
> Today's Topics:
>
>   1. Waveplot error (Ezgi Erdogan)
>   2. Re: Waveplot error (B?lint Aradi)
>   3. ERR. NR.:  41 Array allocation and kpoints (N?non S?bastien)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 10 Feb 2011 15:47:21 +0100
> From: Ezgi Erdogan <ezgierdo at gmail.com>
> Subject: [DFTB-Plus-User] Waveplot error
> To: dftb-plus-user at dftb-plus.info
> Message-ID:
>        <AANLkTinVXXLjvarc+FBXh_UqFskh70Wp0gU9eWM_XtNT at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All,
>
> I would like to ask you for Waveplot in DFTB+: how to solve a problem that
> if a geometry is only a Cluster:
>
> *** glibc detected *** malloc(): memory corruption: 0x0000000000a98720 ***
> forrtl: error (76): IOT trap signal
>
> PS: No problem for calculated periodic structure.
>
> Thanks,
> Ezgi Erdogan
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20110210/707a885b/attachment.html
>
> ------------------------------
>
> Message: 2
> Date: Fri, 11 Feb 2011 11:18:18 +0100
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Waveplot error
> To: User list for DFTB+ related questions
>        <dftb-plus-user at dftb-plus.info>
> Message-ID: <4D550CEA.6090105 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> On 02/10/2011 03:47 PM, Ezgi Erdogan wrote:
> > Dear All,
> >
> > I would like to ask you for Waveplot in DFTB+: how to solve a problem
> that
> > if a geometry is only a Cluster:
> >
> > *** glibc detected *** malloc(): memory corruption: 0x0000000000a98720
> ***
> > forrtl: error (76): IOT trap signal
>
>  Could be a bug in the code. Without more specific information, hard to
> tell anything.
>
>  Best regards,
>
>  B?lint
>
>
> --
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
>
>
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: signature.asc
> Type: application/pgp-signature
> Size: 262 bytes
> Desc: OpenPGP digital signature
> Url :
> http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20110211/d39fd2e3/attachment-0001.pgp
>
> ------------------------------
>
> Message: 3
> Date: Fri, 11 Feb 2011 11:47:13 +0100
> From: N?non S?bastien <s.nenon at ism.u-bordeaux1.fr>
> Subject: [DFTB-Plus-User] ERR. NR.:  41 Array allocation and kpoints
> To: dftb-plus-user at dftb-plus.info
> Message-ID: <201102111147.14101.s.nenon at ism.u-bordeaux1.fr>
> Content-Type: Text/Plain;  charset="iso-8859-1"
>
> Dear DFTB users,
>
> I'm actally doing some calculations to get the DOS of a system.
>
> I tried to increase the kpoints number. If I try this kpoints matrix, it
> works well:
>
>                KPointsAndWeights = SupercellFolding {
>                  2   0   0
>                  0   2   0
>                  0   0   2
>                  0.5 0.5 0.5
>                }
>
> It works too with 3 as diagonal element, and 0.0 as BZ points.
>
> But if I change it to:
>
>              KPointsAndWeights = SupercellFolding {
>                4   0   0
>                0   4   0
>                0   0   4
>                0.5 0.5 0.5
>              }
>
>
> I have the following error in the .log file:
>
>            !!! FAILED :   Array Allocation
>            !!! ERR. NR.:  41
>            !!! FILE:
>  /mnt/local/aradi/trash/dftb+_snapshot-081217_src/prg_dftb/dftb+.F90
>            !!! LINE NR.:  222
>
> The studied system is exactly the same, and I just modified the
> KPointsAndWeights in the input file.
>
> What can I do?
>
> Thank you by advance.
>
> Best regards
>
>
>
>
>
> S. N?non
>
>
>
> ------------------------------
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>
> End of DFTB-Plus-User Digest, Vol 38, Issue 6
> *********************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20110211/7a8bb06f/attachment.htm