Cp2k SCF convergence problem

Matt W MattWa... at gmail.com
Fri Jul 8 17:39:08 UTC 2016


Does your system have a band gap?? If so then stick with OT.

With direct mixing, try reducing alpha (&scf / &mixing / alpha) ot 0.2 or 
0.1

Matt

On Friday, July 8, 2016 at 3:57:34 PM UTC+1, Felipe Zapata wrote:
>
> Dear all,
>
> I have been trying to do single point calculations for a MD simulation of 
> a quantumdot (Cd68Se55_26HCOO). The MD simulation was done with another 
> packages and now I want to compute the molecular orbitals for each point. 
> For most of the points the SCF converge sucessfully but for other points 
> I'm having some converge problem.
>
> I first do a single point calculation using the OT method and then using 
> that initial gues I use the following input to calculate the Molecular 
> orbitals:
>
>
> &FORCE_EVAL
>   &DFT
>     BASIS_SET_FILE_NAME  ./Cp2k/cp2k_basis/BASIS_MOLOPT
>     &MGRID
>       CUTOFF  400
>       NGRIDS  4
>     &END
>     POTENTIAL_FILE_NAME  ./cp2k_basis/GTH_POTENTIALS
>     &PRINT
>       &MO
>         ADD_LAST  NUMERIC
>         &EACH
>           QS_SCF  0
>         &END
>         EIGENVALUES
>         EIGENVECTORS
>         FILENAME 
>  ./Quantumdots/classicTrajectory_Cd68Se55/classic_Cd68Se55/point_405/mo_coeff_405.out
>         NDIGITS  36
>         OCCUPATION_NUMBERS
>       &END
>     &END
>     &QS
>       METHOD  GPW
>     &END
>     &SCF
>       &OUTER_SCF
>         EPS_SCF 1.0E-7
>         MAX_SCF 500
>       &END
>       ADDED_MOS  100
>       &DIAGONALIZATION
>         JACOBI_THRESHOLD  1e-06
>       &END
>       EPS_SCF  5e-05
>       MAX_DIIS  7
>       MAX_SCF  200
>       &MIXING
>         ALPHA 0.4
>         METHOD  BROYDEN_MIXING
>         NBROYDEN 8
>       &END
>       SCF_GUESS  RESTART
>     &END
>     WFN_RESTART_FILE_NAME 
>  ./Quantumdots/classicTrajectory_Cd68Se55/plams.29958/plamsjob/point_405-RESTART.wfn
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END
>     &END
>   &END
>     &SUBSYS
>     &CELL
>       ABC   [angstrom] 33.0 33.0 33.0
>       PERIODIC  XYZ
>     &END
>     &KIND  C
>       BASIS_SET  DZVP-MOLOPT-SR-GTH-q4
>       POTENTIAL  GTH-PBE-q4
>     &END
>     &KIND  CD
>       BASIS_SET  DZVP-MOLOPT-SR-GTH-q12
>       POTENTIAL  GTH-PBE-q12
>     &END
>     &KIND  H
>       BASIS_SET  DZVP-MOLOPT-SR-GTH-q1
>       POTENTIAL  GTH-PBE-q1
>     &END
>     &KIND  O
>       BASIS_SET  DZVP-MOLOPT-SR-GTH-q6
>       POTENTIAL  GTH-PBE-q6
>     &END
>     &KIND  SE
>       BASIS_SET  DZVP-MOLOPT-SR-GTH-q6
>       POTENTIAL  GTH-PBE-q6
>     &END
>     &TOPOLOGY
>       COORD_FILE_NAME 
>  ./Quantumdots/classicTrajectory_Cd68Se55/classic_Cd68Se55/point_405/
> coordinates_405.xyz
>       COORDINATE  XYZ
>     &END
>   &END
> &END
>
> &GLOBAL
>   PRINT_LEVEL  LOW
>   PROJECT  point_405
>   RUN_TYPE  ENERGY_FORCE
> &END
>
>
> The problem is that the SCF never converge it keep on Jumping like
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>      1 NoMix/Diag. 0.40E+00    6.3     0.84522228     -4649.6390448163 
> -4.65E+03
>      2 Broy./Diag. 0.40E+00    7.6     0.96131110     -4649.6699305732 
> -3.09E-02
>      3 Broy./Diag. 0.40E+00    7.7     0.11609686     -4649.5832054595 
>  8.67E-02
>      4 Broy./Diag. 0.40E+00    7.8     0.07416114     -4649.6039417400 
> -2.07E-02
>      5 Broy./Diag. 0.40E+00    7.8     0.01729699     -4649.6443739516 
> -4.04E-02
>      6 Broy./Diag. 0.40E+00    7.9     0.02445440     -4649.6348925566 
>  9.48E-03
>      7 Broy./Diag. 0.40E+00    7.9     0.03103822     -4649.6351411954 
> -2.49E-04
>      8 Broy./Diag. 0.40E+00    8.0     0.00114658     -4649.6416145735 
> -6.47E-03
>      9 Broy./Diag. 0.40E+00    8.1     0.60426960     -4649.6373542748 
>  4.26E-03
>     10 Broy./Diag. 0.40E+00    7.5     0.68281399     -4649.6701726108 
> -3.28E-02
>     11 Broy./Diag. 0.40E+00    7.7     0.08554781     -4649.5897153631 
>  8.05E-02
>     12 Broy./Diag. 0.40E+00    7.7     0.05092342     -4649.6084580537 
> -1.87E-02
>     13 Broy./Diag. 0.40E+00    7.8     0.01359178     -4649.6371949470 
> -2.87E-02
>     14 Broy./Diag. 0.40E+00    7.8     0.02071287     -4649.6307287482 
>  6.47E-03
>     15 Broy./Diag. 0.40E+00    7.9     0.03120689     -4649.6326753881 
> -1.95E-03
>     16 Broy./Diag. 0.40E+00    8.0     0.00705844     -4649.6379286529 
> -5.25E-03
>     17 Broy./Diag. 0.40E+00    8.0     0.82343001     -4649.6320356443 
>  5.89E-03
>     18 Broy./Diag. 0.40E+00    7.6     0.91596279     -4649.6678385355 
> -3.58E-02
>     19 Broy./Diag. 0.40E+00    7.7     0.11249971     -4649.5839525229 
>  8.39E-02
>     20 Broy./Diag. 0.40E+00    7.7     0.07057385     -4649.6014268377 
> -1.75E-02
>     21 Broy./Diag. 0.40E+00    7.8     0.01673834     -4649.6398071673 
> -3.84E-02
>     22 Broy./Diag. 0.40E+00    7.8     0.02373111     -4649.6307821358 
>  9.03E-03
>     23 Broy./Diag. 0.40E+00    7.9     0.02421883     -4649.6313626871 
> -5.81E-04
>     24 Broy./Diag. 0.40E+00    8.0     0.00625369     -4649.6360887050 
> -4.73E-03
>     25 Broy./Diag. 0.40E+00    8.1     0.81451803     -4649.6310548261 
>  5.03E-03
>     26 Broy./Diag. 0.40E+00    7.6     0.90433045     -4649.6683294326 
> -3.73E-02
>     27 Broy./Diag. 0.40E+00    7.7     0.11107016     -4649.5835546482 
>  8.48E-02
>     28 Broy./Diag. 0.40E+00    7.7     0.06947376     -4649.6010024424 
> -1.74E-02
>     29 Broy./Diag. 0.40E+00    7.8     0.01655600     -4649.6389548196 
> -3.80E-02
>     30 Broy./Diag. 0.40E+00    7.8     0.02337783     -4649.6301460537 
>  8.81E-03
>     31 Broy./Diag. 0.40E+00    7.9     0.02373579     -4649.6307737334 
> -6.28E-04
>     32 Broy./Diag. 0.40E+00    8.0     0.00729403     -4649.6353776821 
> -4.60E-03
>     33 Broy./Diag. 0.40E+00    8.1     0.80710648     -4649.6309035058 
>  4.47E-03
>     34 Broy./Diag. 0.40E+00    7.6     0.89657936     -4649.6684316925 
> -3.75E-02
>     35 Broy./Diag. 0.40E+00    7.7     0.11017153     -4649.5833813599 
>  8.51E-02
>     36 Broy./Diag. 0.40E+00    7.7     0.06877835     -4649.6008281933 
> -1.74E-02
>     37 Broy./Diag. 0.40E+00    7.8     0.01645468     -4649.6384845655 
> -3.77E-02
>     38 Broy./Diag. 0.40E+00    7.9     0.02326432     -4649.6297693665 
>  8.72E-03
>     39 Broy./Diag. 0.40E+00    7.9     0.02365685     -4649.6304524367 
> -6.83E-04
>     40 Broy./Diag. 0.40E+00    8.0     0.00731630     -4649.6350605681 
> -4.61E-03
>     ................
>
>
>
> If I try to use the Direct Mixing method, then I got the following error,
>
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>      1 P_Mix/Diag. 0.40E+00    4.8     0.84522228     -4649.6390448163 
> -4.65E+03
>      2 P_Mix/Diag. 0.40E+00    5.7     0.61513185     -4649.5851421835 
>  5.39E-02
>      3 P_Mix/Diag. 0.40E+00    5.7     1.17283140     -4649.5611028412 
>  2.40E-02
>      4 P_Mix/Diag. 0.40E+00    5.7     2.67694470     -4649.0561208282 
>  5.05E-01
>      5 P_Mix/Diag. 0.40E+00    5.7     3.42934913     -4643.4740477837 
>  5.58E+00
>      6 P_Mix/Diag. 0.40E+00    5.7   230.21389660     -4410.1611504328 
>  2.33E+02
>      7 P_Mix/Diag. 0.40E+00    5.7   156.53481655     -1382.0737857003 
>  3.03E+03
>      8 P_Mix/Diag. 0.40E+00    5.7    94.91552555      -659.8356955460 
>  7.22E+02
>      9 P_Mix/Diag. 0.40E+00    5.7   188.09969747     -1310.6533078835 
> -6.51E+02
>     10 P_Mix/Diag. 0.40E+00    5.7   216.36335400      -959.3789707307 
>  3.51E+02
>     11 P_Mix/Diag. 0.40E+00    5.7   140.36776849      -365.5503317119 
>  5.94E+02
>     12 P_Mix/Diag. 0.40E+00    5.7   142.08262186     -2168.4593416849 
> -1.80E+03
>     13 P_Mix/Diag. 0.40E+00    5.7   228.71605005     -1268.5148398924 
>  9.00E+02
>     14 P_Mix/Diag. 0.40E+00    5.7   194.24691123      -465.4361346950 
>  8.03E+02
>     15 P_Mix/Diag. 0.40E+00    5.7   153.73485990      -719.5330431343 
> -2.54E+02
>     16 P_Mix/Diag. 0.40E+00    5.7   144.60489986     -1913.6921969993 
> -1.19E+03
>     17 P_Mix/Diag. 0.40E+00    5.7   167.82643407     -1020.8436844043 
>  8.93E+02
>     18 P_Mix/Diag. 0.40E+00    5.7   157.13131120     -1296.9022888403 
> -2.76E+02
>     19 P_Mix/Diag. 0.40E+00    5.7   157.83912304     -1853.6888015754 
> -5.57E+02
>     20 P_Mix/Diag. 0.40E+00    5.7   110.14805222      -650.2493834771 
>  1.20E+03
>
>
> Can someone please help me?
>
> Best,
>
> Felipe
>
> -- 
> Felipe Zapata
> Postdoctoral research fellow 
> Vrije Universiteit Amsterdam
> Division of Theoretical Chemistry
> De Boelelaan 1083
> NL-1081 HV Amsterdam
>
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