section SCREENING is required

Pablo M. De Biase pablod... at gmail.com
Fri Nov 5 21:01:14 UTC 2010


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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