[CP2K-user] [CP2K:16136] Cell Optimization Not Converged for Copper

[GENG YUAN]

Dear Fabian,

Many thanks for your reply. I added CELL_REF in my simulation and it works!

Is it because that CELL_REF set a larger cell dimension, so the change of 
my real cell volume during the cell_opt is always under this reference cell 
volume, therefore the SCF could converge rather than keep fluctuating? 
(please correct me if I'm wrong). I found some information saying that 
CELL_REF is to fix the plane-wave basis whilst doing a cell_opt, but I 
don't know what does this means (I will try searching more).

About the EPS_SCF, do you have any suggestions about what criteria could I 
apply instead of the one I used in my simulation (1.0E-06)?

Many thanks for your help!
Sincerely,
Geng.

在2021年10月27日星期三 UTC-4 上午3:42:53<fabia... at gmail.com> 写道：

> Hi Geng,
>
> Add a &CELL_REF section (
> https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL/CELL_REF.html). 
> With 
>
> &CELL_REF
>   ABC 10.83*1.5 10.83*1.5 7.22*1.5
> &END
>
> the optimization converges within 35 steps. You could decrease EPS_SCF to 
> reduce the noise in the forces.
>
> Cheers,
>
> Fabian
> On 26.10.2021 23:02, GENG YUAN wrote:
>
> Dear CP2K Users, 
>
> I am attempting to run the cell optimization for a single bulk Cu (with 72 
> atoms). However, the SCF calculation can not converge: It reached the 
> maximum number of optimization steps (500) and therefore exit the 
> optimization. 
>
> I also tried changing the original lattice in my simulation (with 
> associated coordinate) but it didn't work either.
>
> So far, the cell optimization only converged when I use a smaller bulk Cu 
> (with 32 atoms). But we'd like to run a larger system.
>
> I've attached my input, output, the original Cu coordinate, as well as the 
> trajectory during cell optimization here for your convenience. Any ideas 
> are welcome! 
>
> Below is the input:
> -----------------------------
> &GLOBAL
>   PROJECT Cu_cellopt
>   RUN_TYPE CELL_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   STRESS_TENSOR ANALYTICAL
>   &SUBSYS
>     &CELL
>       ABC 10.83 10.83 7.22
>       SYMMETRY TETRAGONAL
>     &END CELL
>     &TOPOLOGY
>      COORD_FILE_NAME ./Cu332.xyz
>      COORDINATE xyz
>     &END
>     &KIND Cu
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q11
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     &QS
>       EPS_DEFAULT 1.0E-12
>     &END QS
>     &MGRID
>       CUTOFF 400
>       NGRIDS 5
>       REL_CUTOFF 60
>     &END MGRID
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-06
>       MAX_SCF 200
>       ADDED_MOS 100
>       &OUTER_SCF
>         MAX_SCF 50
>         EPS_SCF 1.0E-6
>       &END
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING T
>         METHOD BROYDEN_MIXING
>         ALPHA 0.1
>         NBROYDEN 8
>       &END MIXING
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 500
>       &END SMEAR
>       &PRINT
>         &RESTART ON
>         &END RESTART
>       &END PRINT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL
>          &LIBXC
>            FUNCTIONAL XC_GGA_X_PBE_R
>          &END
>          &LIBXC
>            FUNCTIONAL XC_GGA_C_PBE
>          &END
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>          POTENTIAL_TYPE PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             LONG_RANGE_CORRECTION
>             PARAMETER_FILE_NAME dftd3.dat
>             TYPE DFTD3
>             REFERENCE_FUNCTIONAL revPBE
>          &END PAIR_POTENTIAL
>        &END VDW_POTENTIAL
>        &XC_GRID
>         XC_DERIV NN50_SMOOTH
>        &END XC_GRID
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &CELL_OPT
>     EXTERNAL_PRESSURE 0
>     TYPE DIRECT_CELL_OPT
>     KEEP_SYMMETRY TRUE
>     MAX_DR    1.0E-05
>     MAX_FORCE 1.0E-05
>     RMS_DR    1.0E-05    
>     RMS_FORCE 1.0E-05
>     MAX_ITER 500
>     OPTIMIZER BFGS
>   &END CELL_OPT
> &END MOTION 
> ------------------------------------
> Many thanks,
> Geng.
>
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