LOCALIZE section

Manh manht... at gmail.com
Sun Jan 25 21:51:49 CET 2009


Dear cp2k users,

My input file for a 38-atom molecule:

&FORCE_EVAL
 METHOD Quickstep
 &DFT
   BASIS_SET_FILE_NAME ../BASIS_SET
   POTENTIAL_FILE_NAME ../GTH_POTENTIALS
   RESTART_FILE_NAME P-RESTART.wfn.wfn
   &QS
     METHOD GPW
     EXTRAPOLATION ASPC
     EXTRAPOLATION_ORDER 3
   &END QS
   &MGRID
     CUTOFF 280
     NGRIDS 5
   &END
   &SCF
     ADDED_MOS 10
     MAX_SCF 50
     SCF_GUESS RESTART
     EPS_SCF 1.0E-6
     EPS_LUMO 1.0E-6
     &OT
       PRECONDITIONER  FULL_SINGLE_INVERSE
       MINIMIZER  CG
     &END
     &OUTER_SCF
       MAX_SCF 8
       EPS_SCF 1.0E-6
     &END
     &PRINT
       &RESTART
         &EACH
           QS_SCF 0
           GEO_OPT 2
         &END
         ADD_LAST NUMERIC
         FILENAME RESTART.wfn
       &END
       &RESTART_HISTORY OFF
       &END
     &END
   &END SCF
   &XC
     &XC_FUNCTIONAL PBE
     &END XC_FUNCTIONAL
     &VDW_POTENTIAL
      DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
         TYPE GRIMME
        &END PAIR_POTENTIAL
     &END VDW_POTENTIAL
   &END XC
   &PRINT
   &PDOS
    FILENAME ./the_dos
    NLUMO 15
   &END
     &MO_CUBES
                           NHOMO 15
       NLUMO 15
       WRITE_CUBE T
       LOG_PRINT_KEY
     &END
   &END
 &END DFT
 &SUBSYS
   &CELL
     ABC [angstrom]   30 30 30
   &END CELL
   &TOPOLOGY
     COORD_FILE_NAME cor.xyz
     COORDINATE xyz
   &END
   &KIND C
     BASIS_SET DZVP-GTH-PBE
     POTENTIAL GTH-PBE-q4
   &END KIND
   &KIND O
     BASIS_SET DZVP-GTH-PBE
     POTENTIAL GTH-PBE-q6
   &END KIND
   &KIND H
     BASIS_SET DZVP-GTH-PBE
     POTENTIAL GTH-PBE-q1
   &END KIND
 &END SUBSYS
&END FORCE_EVAL
&GLOBAL
 PRINT_LEVEL HIGH
 PROJECT P
 RUN_TYPE ENERGY
 WALLTIME 285000
&END GLOBAL
&MOTION
  &CONSTRAINT
   &FIXED_ATOMS
   &END
 &END
 &GEO_OPT
   MAX_ITER 5000
   MAX_FORCE 0.00010
   OPTIMIZER  BFGS
   &BFGS
   &END
 &END
&END

------------------------
and in the output file, I get:

 Eigenvalues of the occupied subspace spin            1
 and           10  added MO eigenvalues
 ---------------------------------------------
     -1.04154241     -1.03880227     -0.98164737     -0.98131715
     -0.94160238     -0.94104640     -0.85893174     -0.83619219
     -0.80445839     -0.78736128     -0.78435152     -0.73446558
     -0.73322021     -0.72341703     -0.71115581     -0.69076330
     -0.65579036     -0.64151835     -0.63044593     -0.61763710
     -0.61271190     -0.59120417     -0.58492170     -0.58089354
     -0.54429741     -0.51955719     -0.51860560     -0.51204529
     -0.49777369     -0.48413328     -0.47664286     -0.45516860
     -0.45501028     -0.44776766     -0.44598044     -0.44074850
     -0.43087652     -0.42077361     -0.41551643     -0.41337388
     -0.41007058     -0.40549111     -0.40531099     -0.40297212
     -0.39793274     -0.38454458     -0.38320363     -0.38311013
     -0.38226739     -0.38107026     -0.38070636     -0.35859020
     -0.35352872     -0.34969689     -0.33284981     -0.33086944
     -0.32574854     -0.32347689     -0.32339255     -0.29536335
     -0.29283542     -0.27592405     -0.27525851     -0.27344639
     -0.26923961     -0.26890010     -0.26860732     -0.24755224
     -0.24656342     -0.22198109      0.11309538      0.17434797
      0.17711474      0.19428342      0.24065621      0.27027695
      0.28713498      0.33364463      0.34841680      0.35508507

 *** 14:47:46 WARNING in qs_scf_post_gpw:scf_post_calculation_gpw
err=-300  ***
 ***  User requested the calculation of the localized wavefunction but
the  ***
 *** section LOCALIZE (located in: DFT%LOCALIZE) was not
specified.         ***
 *** Localization will not
be                                               ***
 *** performed!/home/pic127/cp2k/makefiles/../src/qs_scf_post_gpw.F
line    ***
 ***
400
***

 Lowest Eigenvalues of the unoccupied subspace spin            1
 -----------------------------------------------------
 Reached convergence in          239  iterations
     -0.16940431     -0.11996484     -0.11834001     -0.10115076
     -0.08184855     -0.07989138     -0.07015472     -0.03681263
     -0.01711185      0.00875064      0.03972886      0.04198521
      0.04293868      0.05499195      0.06096808


Actually, I don't understand what the WARNING means. I have tried the
same input with a CO2 molecule, this warning doesn't appear.

Can you help me?

Many thanks,
Manh

P/S: @ Teo:  Thank you very much and see you soon.


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