[CP2K:2909] section SCREENING is required

Fawzi Mohamed fa... at gmx.ch
Fri Nov 5 22:46:21 CET 2010


pbe0 is an hybrid functional, the exact exchange needs to be screened  
with periodic boundary conditions...
check some calculations with hybrid functionals to understand it  
better...
Fawzi
On 5-nov-10, at 22:01, Pablo M. De Biase wrote:

> Hello, I was trying to run my first cp2k calculation but I got this  
> error that I don't understand. What is screening? Why should I use  
> this section if nobody explicitly use it?
>
> This is the output error:
> -------------------------------------------------------------------------------------------------------------------
>  *** 09:56:41 ERRORL2 in  
> input_section_types:section_vals_val_get           ***
>  *** processor      0  err=-300  section SCREENING is required, and  
> needed  ***
>  *** but was not  
> found                                                      ***
>  *
>
>  ===== Routine Calling Stack =====
>
>             3 hfx_create
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| section SCREENING is required, and needed but was not found
>  CP2K| Abnormal program termination, stopped by process number: 0
>  CP2K| section SCREENING is required, and needed but was not found
>  CP2K| Abnormal program termination, stopped by process number 1
>
> [node001:13249] 3 more processes have sent help message help-mpi- 
> api.txt / mpi-abort
> [node001:13249] Set MCA parameter "orte_base_help_aggregate" to 0 to  
> see all help / error messages
> ---------------------------------------------------------------------------------------------------------------------
>
> Here is my input file:
> -------------------------------------------------------------------------------------------------------------------
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     CHARGE 0
>     MULTIPLICITY 1
>     BASIS_SET_FILE_NAME /cp2k/tests/QS/GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME /cp2k/tests/QS/GTH_POTENTIALS
>     &QS
>       METHOD GPW
>     &END QS
>     &PRINT
>     &END PRINT
>     &SCF
>       SCF_GUESS RESTART
>       &PRINT
>         &RESTART
>           FILENAME=cp2k.restart
>           &EACH
>             QS_SCF 2
>           &END
>         &END
>       &END
>       MAX_SCF 30
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE0
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 20.000 20.000 20.000
>       PERIODIC XYZ
>     &END CELL
>     &COORD
> C   5.496030   6.498640   2.423850
> H   6.128080   7.242570   2.072940
> C   4.132780   6.694390   2.673640
> C   3.347140   5.604300   3.139680
> C   3.899100   4.408700   3.467060
> C   5.292940   4.208120   3.378100
> C   5.973580   5.314260   2.871690
> N   3.543740   7.896450   2.284110
> H   2.302990   5.612240   3.307130
> H   3.254200   3.621870   3.746590
> C   5.960980   3.038380   3.799240
> O   7.309000   5.341300   2.802650
> C   7.975360   4.255030   3.272800
> C   7.401540   3.081380   3.775050
> C   5.186260   2.016130   4.532740
> O   9.408020   4.291230   3.301730
> H   8.188880   2.319090   4.147150
> C   4.351710   9.116860   2.112760
> C   2.221370   8.242150   2.878900
> H   1.705730   9.065660   2.398550
> H   1.568600   7.468050   2.903130
> H   2.340000   8.430700   3.945610
> H   4.851860   9.501100   3.009240
> H   5.159960   9.048070   1.369720
> H   3.798010   9.942260   1.719760
> F   4.217760   1.519430   3.837250
> F   5.974580   1.034370   5.017870
> F   4.738800   2.621360   5.606900
>     &END COORD
>     &KIND H
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND C
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND N
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q5
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND F
>       BASIS_SET TZV2P-GTH
>       POTENTIAL GTH-PBE-q7
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT_NAME Coumarin
>   PRINT_LEVEL MEDIUM
>   RUN_TYPE ENERGY
>   ECHO_INPUT
> &END GLOBAL
> -------------------------------------------------------------------------------------------------------------------
>
>
>
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