Convergence problem

[mahas... at gmail.com]

Dear All,

I am optimizing both cell and geo of an organic crystal using LBFGS 
optimizer. After few opt steps the calculation was stopped with the 
following message but the geometry is not converged (please see also the 
convergence check below). Can any one please give suggestions to overcome 
this problem. Thanks a lot for your help.

Warm regards

Mahasin

 ***********************************************
 * Specific L-BFGS convergence criteria         
 * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR  
 * satisfied .... run CONVERGED!                
 ***********************************************


  Convergence check :
  Max. step size             =         0.0000000000
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0000000000
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0348136033
  Conv. limit for gradients  =         0.0005000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0031177336
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -4057.3443408690
  Pressure Tolerance [bar]   =       500.0000000000
  Conv. for  PRESSURE        =                   NO

My input file

&GLOBAL
  PROJECT crystal
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &CELL_OPT
    TYPE DIRECT_CELL_OPT
    OPTIMIZER            LBFGS
    EXTERNAL_PRESSURE    1.00
    PRESSURE_TOLERANCE   500.000
    MAX_FORCE            5.0E-04
  &END CELL_OPT

  &GEO_OPT
    TYPE MINIMIZATION
    OPTIMIZER            LBFGS
    MAX_FORCE            5.000000E-04
  &END GEO_OPT

  &PRINT
    &STRESS
      &EACH
         GEO_OPT  1
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END STRESS
    &FORCES
      UNIT eV*ANGSTROM^-1
      &EACH
         GEO_OPT  1 
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END FORCES
    &STRUCTURE_DATA
      POSITION_SCALED 1..64
      &EACH
         GEO_OPT  1 
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END STRUCTURE_DATA
    &TRAJECTORY
      FORMAT PDB
      &EACH
         GEO_OPT  1 
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END TRAJECTORY
    &CELL
      &EACH
         GEO_OPT  1 
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END CELL
  &END PRINT

&END MOTION

&FORCE_EVAL
  METHOD QUICKSTEP
  STRESS_TENSOR  ANALYTICAL

  &PRINT
    &STRESS_TENSOR
      &EACH
         GEO_OPT  1
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END STRESS_TENSOR
    &FORCES
      &EACH
         GEO_OPT  1 
         CELL_OPT 1
         !QS_SCF   1
      &END EACH
    &END FORCES
  &END PRINT

  &SUBSYS
    &CELL
      ABC               10.64421   10.81600  18.99430
      ! SYMMETRY TETRAGONAl_AB 
      PERIODIC XYZ
      MULTIPLE_UNIT_CELL  1  1  1
    &END CELL

   &TOPOLOGY
      MULTIPLE_UNIT_CELL  1  1  1
   &END TOPOLOGY

    &COORD
        SCALED F
C   10.122643   9.757105   17.163250
C   0.521567   1.058886   7.666099
C   0.521567   4.349109   17.163250
C   10.122643   6.466881   7.666099
.....................
H...................
O...................
Na   8.795666   3.450301   5.176517
Na   1.848544   7.365689   14.673666
Na   1.848544   8.858296   5.176517
......................
    &END COORD

    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9 
    &END KIND

    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4 
    &END KIND

    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1 
    &END KIND

    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6 
    &END KIND

    &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./POTENTIAL
    &QS
      METHOD GPW
    &END QS

    &MGRID
      CUTOFF    300.0
    &END MGRID

    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-06
      MAX_SCF 200
      ADDED_MOS 150
      CHOLESKY OFF
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE 300
      &END SMEAR

      &MIXING
        METHOD PULAY_MIXING
        PULAY_ALPHA 0.05
        PULAY_BETA  1.0
        ALPHA       0.05
        BETA        1.0
        NBROYDEN    5
        NMIXING     5
      &END MIXING
    &END SCF

    &XC                    

     &XC_FUNCTIONAL PBE 
     &END XC_FUNCTIONAL

     &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
           TYPE DFTD2
           REFERENCE_FUNCTIONAL PBE
           R_CUTOFF [angstrom] 20.0
        &END PAIR_POTENTIAL
     &END vdW_POTENTIAL

    &END XC

  &END DFT

&END FORCE_EVAL


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150811/d17cfbb0/attachment.htm>