[CP2K-user] [CP2K:16274] failed in routine check_diag/warning in fm/cp_fm_diag. F:310

[Yu Zhang]

Hi Matthias,

   Thanks a lot for your reply. I will neglect it and let it continue.

   Thanks.

   Best regards,

   Yu

On Friday, November 19, 2021 at 8:29:23 AM UTC+1 Matthias Krack wrote:

> Hi 
>
> The —D__CHECK_DIAG compilation option triggers these warnings. It is a 
> debug option which is usually not activated for the compilation of 
> production binaries. The deviations from orthonormality in your screenshot 
> are very small (close to machine precision) and can be neglected.
>
> HTH
>
> Matthias
>
> Am 19.11.2021 um 07:37 schrieb Yu Zhang <yuzha... at gmail.com>:
>
> Dear CP2K users, 
>
>
>      I am trying to use CP2K to do a geometry optimization of a 4*2*1 
> supercell of a Rh(211) cell. I therefore have 4*2*1*24=192 Rh atoms in my 
> system. I keep receiving warnings saying that the eigenvectors returned by 
> SYEVD are not orthonormal and failed in routine check_diag. I saved a 
> screen shoot of the error and added to this conversation for you to check. 
> The inp. out, as well as the coordination files are also attached. 
>
>    Some information: I had done the same calculation for only 1 Rh(211) 
> unit cell and it finished smoothly. I also tried a 3*2*1supercell and it is 
> currently running well. 
>
>     I am looking forward to comments and suggestions from all of you :).
>
>     Thanks a lot for reading.
>
>      Best regards,
>
> <Screen shoot of the error.PNG>
>  Yu
>
>    
>
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>
>
> <Screen shoot of the error.PNG>
>
> <Rh_mp-74_(2_1_1).inp>
> <Rh_mp-74_(2_1_1).out>
> <211_421.xyz>
>
>

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