[CP2K-user] [CP2K:11831] Density of State Calculation for graphite (DOS)

[Patrick Gono]

Dear Nimali,

The problem lies in the way you specify your cell parameters.
The keyword SYMMETRY HEXAGONAL in section &FORCE_EVAL &SUBSYS &CELL assumes *(a
= b ≠ c, α = β = 90°, γ = 60°) *(as per the input manual). However, you
chose to orient your hexagonal cell along the y axis. It is this clash that
results in the rather cryptic error. Consider reorienting your cell; or
simply remove the SYMMETRY HEXAGONAL keyword.

By the way, orthogonal cells, apparently, result in faster calculations.
Since you plan to simulate a large system (1200 atoms), you could also
consider to transform your hexagonal cell into an orthogonal one.

Yours sincerely,
Patrick Gono

On Fri, 31 May 2019 at 03:12, Nimali Rathnayake <nimalira... at gmail.com>
wrote:

> Dear Developers,
>
> I am trying to do DOS calculations for graphite with d-space 3.35 angstrom
> and this has 6 layers.
>
> However, It gave a error which shows below.
>
>
>
>  *******************************************************************************
>  *   ___
>     *
>  *  /   \
>      *
>  * [ABORT]
>     *
>  *  \___/    Cholesky decompose failed: the matrix is not positive
> definite or *
>  *    |                              ill-conditioned.
>      *
>  *  O/|
>      *
>  * /| |
>      *
>  * / \
>  fm/cp_fm_cholesky.F:94 *
>
>  *******************************************************************************
>
> Herewith, I have attached my input file for your reference. Can anyone
> explain me the reason for this error and suggest a solution to solve this
> problem?
>
> I am very grateful for your help.
> --
> Thank you,
>
> Best Regards,
>
> Nimali
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CANmcfQ_3KjVdo1uAQg3NruCbZwAsV4Fd3ET%2BW5k3_007AhTNZA%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CANmcfQ_3KjVdo1uAQg3NruCbZwAsV4Fd3ET%2BW5k3_007AhTNZA%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190607/82272a02/attachment.htm>