[DFTB-Plus-User] waveplot aborts

[Mohammad Amir Bazrafshan]

Dear Toufik,

Is it possible to provide the detailed.xml and eigenvec.bin so I can also
check the problem? This problem may be related to the DFTB+ compilation,
have you tried the prebuilt version?

Bests
M.Amir


On Thursday, September 7, 2023, <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

> Send DFTB-Plus-User mailing list submissions to
>         dftb-plus-user at mailman.zfn.uni-bremen.de
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/
> listinfo/dftb-plus-user
>
> or, via email, send a message with subject or body 'help' to
>         dftb-plus-user-request at mailman.zfn.uni-bremen.de
>
> You can reach the person managing the list at
>         dftb-plus-user-owner at mailman.zfn.uni-bremen.de
>
> 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 aborts (toufik essakhri)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 7 Sep 2023 07:46:01 +0000
> From: toufik essakhri <tousak at hotmail.fr>
> To: "DFTB-Plus-User at mailman.zfn.uni-bremen.de"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] waveplot aborts
> Message-ID:
>         <DB3P192MB2108A0482FDA6CA92A80BDA6ADEEA at DB3P192MB2108.
> EURP192.PROD.OUTLOOK.COM>
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
> waveplot aborts in few seconds without plotting the charge and spin
> densities but also without no warning and no errors.
> calculations are done by using both 22.2 and 23.1 version of DFTB+
>
> here is the output file
>
> ============================================================
> ====================
>      WAVEPLOT  0.3
> ============================================================
> ====================
>
> Interpreting input file 'waveplot_in.hsd'
> Processed input written as HSD to 'waveplot_pin.hsd'
> ------------------------------------------------------------
> --------------------
>
> Doing initialisation
>
>
> and here is the waveplot_in.hsd
>
> # General options
> Options {
>   TotalChargeDensity = Yes
>   ChargeDensity = Yes
>   RealComponent = No
>
>   TotalSpinPolarisation = Yes
>   TotalChargeDifference = Yes
>
>   PlottedLevels = 32:49
>   PlottedKPoints = 1:-1
>   PlottedSpins =  1:-1
>   PlottedRegion = OptimalCuboid {}
>   NrOfPoints = 150 150 150
>   NrOfCachedGrids = -1
>   Verbose = No
>   FillBoxWithAtoms = Yes
> }
>
> DetailedXML = "detailed.xml"
> EigenvecBin = " eigenvec.bin"
>
> # Definition of the basis
> Basis {
>   Resolution = 0.01
>   <<+ wfc-taouf-trans3d.hsd
> }
>
> I verified that detailed.xml and eigenvec.bin are in the same folder where
> I am submitting the calculation.
>
> I would like to thank you in advance
> Sincerly yours
> Toufik
>
>
>
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-
> user/attachments/20230907/d046d3b3/attachment-0001.htm>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
> ------------------------------
>
> End of DFTB-Plus-User Digest, Vol 109, Issue 1
> **********************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20230908/a30a9cda/attachment.htm>