Convergence problem

[Geng Sun]

Mahasin,

  I also encounter this problem, but I do not understand the source of this 
problem.   I changed the structure optimization method to BFGS.
    Have you found find the source of this problem ?

Geng Sun
    


在 2015年8月11日星期二 UTC+8下午3:04:40，maha... at gmail.com写道：
>
> 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
>
>
>
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