[CP2K:10593] Error in optimizing cromium based MOF using TPSS functional

[Reshma Jose]

Dear Sir,
Thanks for your kind reply.
Though I tried with the modified XC section for TPSS functional, I am
facing the same problem. The outfile has no error and got terminated
without any iteration.
Here I am attaching the input. Will you please clarify the problem?

Thanks,


On Thu, Aug 2, 2018 at 12:28 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> I cannot see where your segmentation fault is coming from.
> It is also not clear to me why you have the SCALE options
> in the input (some really special functional?).
>
> The suggested way to run TPSS (from the regtests) is:
>
>     &XC
>       DENSITY_CUTOFF 1.0e-9
>       DENSITY_SMOOTH_CUTOFF_RANGE 0
>       FUNCTIONAL_ROUTINE NEW
>       &XC_FUNCTIONAL
>         &TPSS
>         &END TPSS
>       &END XC_FUNCTIONAL
>       &XC_GRID
>         XC_DERIV NN50_SMOOTH
>         XC_SMOOTH_RHO NONE
>       &END XC_GRID
>     &END XC
>
> If you still have problems, you have to send us your input
> in order to reproduce the error locally.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Reshma Jose"
> Sent by: cp... at googlegroups.com
> Date: 08/01/2018 09:03AM
> Subject: [CP2K:10591] Error in optimizing cromium based MOF using TPSS
> functional
>
>   Hello All,
>   I am trying to optimize a chromium based MOF structure using TPSS
> functional. The program is terminating without completing any iteration.
> It is showing segmentation fault. How can I solve this problem?
>
>
> I have used the below given section
>
>
> &TPSS  T
>          SCALE_C 0.300000000E+00
>          SCALE_X 0.700000000E+00
>         &END TPSS
>
>
> The program got terminated without any error printed in outfile.
>
>
> I am attaching the error.log file generated.
>
>
> Kindly help me in this regard,
>
>
>
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> [attachment "errorfile.jpg" removed by Jürg Hutter/at/UZH]
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