[CP2K-user] Struggling to get SCF Convergence in Cell_Opt run

[ASSIDUO Network]

I should have added this earlier, the simulation must be performed at 0 K 
(my supervisor's request), it's a static run. Therefore, I cannot set the 
temperature to 500 K. Also, why the need for ADDED_MOS=200? In another 
thread, I was told that ADDED_MOS=100 was too much.

Also, why the use of  FUNCTIONAL  XC_GGA_C_PBE and  FUNCTIONAL 
XC_GGA_X_RPW86? I'm new to CP2K so just want to understand everything 
better.
On Friday, January 22, 2021 at 9:24:10 AM UTC+2 Marcella Iannuzzi wrote:

> Hi Lenard, 
>
> I got it converging in 10 iterations.
> The outer SCF with diagonalisation is useless, since there is no 
> preconditioner.
> With metals you need to use smearing. 
> Here are some settings I used:
>       ADDED_MOS 200
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING T
>         METHOD BROYDEN_MIXING
>         ALPHA 0.01
>         BETA 0.5
>         NBUFFER 8
>       &END MIXING
>       &SMEAR
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE 500
>       &END SMEAR
>
>     &XC
>       &XC_FUNCTIONAL
>           &LIBXC
>             FUNCTIONAL XC_GGA_X_RPW86
>           &END LIBXC
>           &LIBXC
>             FUNCTIONAL  XC_GGA_C_PBE
>           &END LIBXC
>       &END XC_FUNCTIONAL
>
>       &VDW_POTENTIAL
>        POTENTIAL_TYPE NON_LOCAL
>         &NON_LOCAL
>           CUTOFF 300
>           TYPE RVV10
> ##          VERBOSE_OUTPUT
>           KERNEL_FILE_NAME ${data}/rVV10_kernel_table.dat
>         &END NON_LOCAL
>       &END VDW_POTENTIAL
>     &END XC
>
> The results:
>
>  Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>      1 NoMix/Diag. 0.10E-01   20.0     0.51067755      -133.2796876462 
> -1.33E+02
>      2 Broy./Diag. 0.10E-01   17.6     0.00064724      -136.0334243526 
> -2.75E+00
>      3 Broy./Diag. 0.10E-01   17.5     0.03257808      -134.7316158415 
>  1.30E+00
>      4 Broy./Diag. 0.10E-01   17.7     0.00019866      -133.0666478987 
>  1.66E+00
>      5 Broy./Diag. 0.10E-01   17.6     0.00228816      -133.1462861174 
> -7.96E-02
>      6 Broy./Diag. 0.10E-01   17.6     0.00032933      -133.1654553845 
> -1.92E-02
>      7 Broy./Diag. 0.10E-01   17.6     0.00000406      -133.1816175525 
> -1.62E-02
>      8 Broy./Diag. 0.10E-01   17.7     0.00009047      -133.1825852315 
> -9.68E-04
>      9 Broy./Diag. 0.10E-01   17.6     0.00000504      -133.1830490186 
> -4.64E-04
>     10 Broy./Diag. 0.10E-01   17.6     0.00000031      -133.1828944498 
>  1.55E-04
>
>   *** SCF run converged in    10 steps ***
>
>
>   Electronic density on regular grids:        -44.0000000000       
>  0.0000000000
>   Core density on regular grids:               43.9999999999       
> -0.0000000001
>   Total charge density on r-space grids:       -0.0000000001
>   Total charge density g-space grids:          -0.0000000001
>
>   Overlap energy of the core charge distribution:               
> 0.00000001219968
>   Self energy of the core charge distribution:               
> -231.41335460772382
>   Core Hamiltonian energy:                                     
> 74.19344628639691
>   Hartree energy:                                             
>  45.27318657026385
>   Exchange-correlation energy:                               
>  -21.30000506759340
>   Dispersion energy:                                           
>  0.06400174824714
>   Electronic entropic energy:                                 
>  -0.00016939092888
>   Fermi energy:                                                 
> 0.34714684334798
>
>   Total energy:                                             
>  -133.18289444982969
>
>
>
> Regards
> Marcella
>
> On Friday, January 22, 2021 at 6:48:12 AM UTC+1 ASSIDUO Network wrote:
>
>> Hi there everyone, hope you've had a great week.
>>
>> I've been trying to run a cell optimization of bulk Au, and I am using 
>> the attached input file, but I'm not getting an inner loop SCF convergence. 
>> I've made many small changes, such as including/excluding OUTER_SCF,  
>> changing the SCF convergence criterion, changing the number of cell 
>> optimization steps, changing the number of KPoints and changing the mixing 
>> method. Nothing has worked. I haven't tried a combination of the above 
>> though.
>>
>> Do you perhaps have any suggestions to me on how to get convergence? 
>> Furthermore, I would also appreciate some tips to speed up my simulations 
>> (settings/flags) wise.
>>
>> Thanks in advance,
>> Lenard 
>>
>>
>>
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