[CP2K:10596] Error in optimizing cromium based MOF using TPSS functional

Reshma Jose reshma... at gmail.com
Thu Aug 2 13:58:09 CEST 2018


Dear Sir,
Thanks for replying me. I tried in smaller system but also problem is the
same. I will try using recent version of cp2k.
Thanks

On Thu, Aug 2, 2018 at 2:03 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> 1) Can you run successfully any other simpler system?
>    e.g. small molecule with same setup or same system with a
>    more simple setup (no magnetization).
> 2) Can you use a more recent version of CP2K (2.4 is 5 years old)?
> 3) Your input is incomplete (missing coordinates)
>
> 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: cp... at googlegroups.com
> From: "Reshma Jose"
> Sent by: cp... at googlegroups.com
> Date: 08/02/2018 10:14AM
> Subject: Re: [CP2K:10595] Error in optimizing cromium based MOF using TPSS
> functional
>
> 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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> [attachment "tpss1.inp" removed by Jürg Hutter/at/UZH]
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