[CP2K-user] optimization of Au(111) with organic adsorbant does not converged with OT scheme

DMITRII Drugov dresear... at gmail.com
Mon Mar 8 00:34:38 UTC 2021


Hi guys, could you please explain why my Au(111) + molecule on top does not 
converged with OT scheme. I try to use diagonalization before with smearing 
at 300 K and 1000 K electronic temperature but it didn't give me reasonable 
results in Ead energy despite system converged.  Graphite system works well 
with this settings. 

Regrads,
Dmitrii

&GLOBAL
  PROJECT Au111_optimisation_larger_cell_plus_cluster1 
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  !EXTENDED_FFT_LENGTHS
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE -1
    MULTIPLICITY 1
    &MGRID
      CUTOFF 800
      NGRIDS 5
      REL_CUTOFF 70
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-14
      !WF_INTERPOLATION ASPC
    &END QS
   &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 40
      &OT
       MINIMIZER DIIS
       PRECONDITIONER FULL_KINETIC
       # ENERGY_GAP 0.01
       &END OT
      &OUTER_SCF
       EPS_SCF 1E-6
       MAX_SCF 20
      &END 
      !CHOLESKY INVERSE
      !ADDED_MOS 100
      !&SMEAR ON
       ! METHOD FERMI_DIRAC
       ! ELECTRONIC_TEMPERATURE [K] 1000
     ! &END SMEAR
      !&DIAGONALIZATION
       ! ALGORITHM STANDARD
      !&END DIAGONALIZATION
      !&MIXING
       ! METHOD BROYDEN_MIXING
        !ALPHA 0.4         
        !NBROYDEN 8
      !&END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL
&PBE
&END PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
        PARAMETER_FILE_NAME dftd3.dat
        TYPE DFTD3
        REFERENCE_FUNCTIONAL PBE
        R_CUTOFF 15.0
    &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
    &POISSON
      PERIODIC xy
      POISSON_SOLVER ANALYTIC
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 19.97928 17.30256 50.0
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC xy
    &END CELL
    &COORD
 Au         0.2557400000       -0.0075500000       -0.2940100000
 Au         0.7647600000        1.4555400000        4.7804700000
 Au         3.2592100000       -0.0186000000        4.7812500000
 Au         1.7334400000       -0.0062200000        2.2808300000
 Au         4.2300800000        1.4624200000        2.2817200000
 Au         2.7526900000        1.4436200000       -0.2881100000
 Au        -0.2569100000       -0.0074500000        7.3598400000
 Au         2.2400900000        1.4440500000        7.3505400000
 Au         0.2562800000        2.8739900000       -0.2980800000
 Au         0.7665000000        4.3361400000        4.7777900000
 Au         3.2619600000        2.8671500000        4.7803000000
 Au         1.7321400000        2.8791700000        2.2824400000
 Au         4.2318700000        4.3460600000        2.2819600000
 Au         2.7520400000        4.3293500000       -0.2918800000
 Au        -0.2573700000        2.8754800000        7.3635900000
 Au         2.2380300000        4.3288400000        7.3503900000
 Au         0.2557200000        5.7621400000       -0.2922500000
 Au         0.7672800000        7.2195900000        4.7801200000
 Au         3.2609900000        5.7548900000        4.7837600000
 Au         1.7339800000        5.7564700000        2.2835300000
 Au         4.2298300000        7.2260200000        2.2856000000
 Au         2.7529900000        7.2152500000       -0.2964400000
 Au        -0.2572400000        5.7624900000        7.3556900000
 Au         2.2382200000        7.2136300000        7.3605500000
 Au         0.2560900000        8.6521800000       -0.2869400000
 Au         0.7650700000       10.1054800000        4.7812800000
 Au         3.2595500000        8.6387800000        4.7854800000
 Au         1.7333300000        8.6322600000        2.2867400000
 Au         4.2269400000       10.1071700000        2.2830700000
 Au         2.7541600000       10.0982200000       -0.2920900000
 Au        -0.2550200000        8.6517600000        7.3522000000
 Au         2.2419200000       10.0985300000        7.3597400000
 Au         0.2572000000       11.5362000000       -0.2929100000
 Au         0.7623300000       12.9923400000        4.7810700000
 Au         3.2591900000       11.5202300000        4.7788300000
 Au         1.7321300000       11.5157200000        2.2843200000
 Au         4.2271300000       12.9915200000        2.2780400000
 Au         2.7546500000       12.9804800000       -0.2912300000
 Au        -0.2531600000       11.5355900000        7.3537100000
 Au         2.2441500000       12.9807100000        7.3548500000
 Au         0.2563800000       14.4161100000       -0.2940400000
 Au         0.7626400000       15.8772300000        4.7825500000
 Au         3.2576200000       14.4018000000        4.7784000000
 Au         1.7341800000       14.4055200000        2.2796600000
 Au         4.2281900000       15.8778400000        2.2800300000
 Au         2.7535900000       15.8628800000       -0.2917000000
 Au        -0.2545500000       14.4146300000        7.3539700000
 Au         2.2423000000       15.8625600000        7.3555700000
 Au         5.2504700000       -0.0031500000       -0.2873300000
 Au         5.7554300000        1.4496900000        4.7827800000
 Au         8.2564200000       -0.0223400000        4.7844200000
 Au         6.7305500000       -0.0153600000        2.2838600000
 Au         9.2272600000        1.4536000000        2.2838000000
 Au         7.7494800000        1.4492800000       -0.2949300000
 Au         4.7366500000       -0.0017500000        7.3605200000
 Au         7.2346300000        1.4505900000        7.3558500000
 Au         5.2497200000        2.8792300000       -0.2914800000
 Au         5.7558000000        4.3399700000        4.7814900000
 Au         8.2540900000        2.8610600000        4.7825900000
 Au         6.7324600000        2.8674200000        2.2839900000
 Au         9.2298600000        4.3401400000        2.2819300000
 Au         7.7491300000        4.3295300000       -0.2929000000
 Au         4.7360700000        2.8818600000        7.3608600000
 Au         7.2349000000        4.3300800000        7.3539700000
 Au         5.2492200000        5.7623700000       -0.2921900000
 Au         5.7584400000        7.2324100000        4.7809700000
 Au         8.2522300000        5.7492600000        4.7846100000
 Au         6.7327700000        5.7486600000        2.2831600000
 Au         9.2276200000        7.2254400000        2.2847100000
 Au         7.7483100000        7.2106700000       -0.2888500000
 Au         4.7363600000        5.7627500000        7.3532900000
 Au         7.2345300000        7.2093300000        7.3581400000
 Au         5.2506600000        8.6469300000       -0.2934300000
 Au         5.7596600000       10.1170800000        4.7782800000
 Au         8.2554400000        8.6364000000        4.7854500000
 Au         6.7281300000        8.6312800000        2.2851400000
 Au         9.2237000000       10.1096000000        2.2839600000
 Au         7.7487500000       10.0946400000       -0.2811000000
 Au         4.7385800000        8.6456100000        7.3520900000
 Au         7.2362200000       10.0940800000        7.3538100000
 Au         5.2522900000       11.5299700000       -0.3000200000
 Au         5.7581500000       12.9947000000        4.7763900000
 Au         8.2598100000       11.5199300000        4.7792000000
 Au         6.7233900000       11.5177900000        2.2840200000
 Au         9.2230700000       12.9911300000        2.2810500000
 Au         7.7489600000       12.9819500000       -0.2856200000
 Au         4.7401100000       11.5285600000        7.3564400000
 Au         7.2361200000       12.9816600000        7.3502500000
 Au         5.2517700000       14.4147200000       -0.2944400000
 Au         5.7568700000       15.8707300000        4.7802300000
 Au         8.2590000000       14.4006800000        4.7806100000
 Au         6.7264400000       14.4036600000        2.2819500000
 Au         9.2244700000       15.8714000000        2.2836200000
 Au         7.7492000000       15.8689600000       -0.2949300000
 Au         4.7388400000       14.4131500000        7.3569400000
 Au         7.2339800000       15.8689500000        7.3570400000
 Au        10.2460000000        0.0018100000       -0.2893200000
 Au        10.7547100000        1.4495000000        4.7809200000
 Au        13.2504000000       -0.0092700000        4.7854600000
 Au        11.7238200000       -0.0133700000        2.2858500000
 Au        14.2186200000        1.4562900000        2.2826000000
 Au        12.7448800000        1.4461400000       -0.2939100000
 Au         9.7346600000        0.0003000000        7.3537500000
 Au        12.2324000000        1.4457400000        7.3618700000
 Au        10.2470500000        2.8862400000       -0.2957100000
 Au        10.7515300000        4.3362200000        4.7816300000
 Au        13.2492600000        2.8717400000        4.7788800000
 Au        11.7231500000        2.8697900000        2.2837400000
 Au        14.2187300000        4.3410400000        2.2784800000
 Au        12.7447700000        4.3278900000       -0.2931800000
 Au         9.7359600000        2.8840400000        7.3556100000
 Au        12.2339600000        4.3275700000        7.3564300000
 Au        10.2467700000        5.7668300000       -0.2970600000
 Au        10.7520500000        7.2205600000        4.7837700000
 Au        13.2478500000        5.7533900000        4.7782000000
 Au        11.7251900000        5.7589100000        2.2788500000
 Au        14.2196900000        7.2270800000        2.2805800000
 Au        12.7432800000        7.2109500000       -0.2935100000
 Au         9.7350100000        5.7636200000        7.3568200000
 Au        12.2313600000        7.2097900000        7.3562800000
 Au        10.2463100000        8.6456600000       -0.2971100000
 Au        10.7549700000       10.1012300000        4.7819600000
 Au        13.2498300000        8.6359600000        4.7805900000
 Au        11.7242400000        8.6487400000        2.2792500000
 Au        14.2207600000       10.1133000000        2.2813400000
 Au        12.7427300000       10.0950800000       -0.2896300000
 Au         9.7329400000        8.6447800000        7.3631400000
 Au        12.2298000000       10.0943700000        7.3512600000
 Au        10.2462000000       11.5270600000       -0.3010800000
 Au        10.7571500000       12.9826700000        4.7785100000
 Au        13.2527400000       11.5221500000        4.7794200000
 Au        11.7225900000       11.5346600000        2.2805100000
 Au        14.2225400000       12.9960300000        2.2808100000
 Au        12.7429400000       12.9801700000       -0.2929100000
 Au         9.7319300000       11.5278500000        7.3661100000
 Au        12.2286600000       12.9788100000        7.3516000000
 Au        10.2457000000       14.4147100000       -0.2946300000
 Au        10.7573700000       15.8665700000        4.7795700000
 Au        13.2522700000       14.4098500000        4.7833600000
 Au        11.7242300000       14.4131600000        2.2820900000
 Au        14.2213300000       15.8764600000        2.2843200000
 Au        12.7440500000       15.8657600000       -0.2975300000
 Au         9.7325100000       14.4141500000        7.3575200000
 Au        12.2287300000       15.8634000000        7.3624900000
 Au        15.2408400000       -0.0042100000       -0.2931700000
 Au        15.7500100000        1.4670200000        4.7782700000
 Au        18.2459000000       -0.0162900000        4.7834700000
 Au        16.7183300000       -0.0212100000        2.2843000000
 Au        19.2141900000        1.4624700000        2.2842300000
 Au        17.7379800000        1.4438900000       -0.2808700000
 Au        14.7285700000       -0.0054600000        7.3512100000
 Au        17.2261400000        1.4442100000        7.3521900000
 Au        15.2426300000        2.8791900000       -0.2989800000
 Au        15.7483600000        4.3452800000        4.7765700000
 Au        18.2495900000        2.8673100000        4.7785300000
 Au        16.7146600000        2.8649200000        2.2836400000
 Au        19.2132100000        4.3433900000        2.2809300000
 Au        17.7391000000        4.3310200000       -0.2842300000
 Au        14.7305400000        2.8777300000        7.3558300000
 Au        17.2269200000        4.3310000000        7.3491800000
 Au        15.2417200000        5.7636000000       -0.2936100000
 Au        15.7477700000        7.2221700000        4.7799700000
 Au        18.2484100000        5.7478800000        4.7800300000
 Au        16.7173300000        5.7510100000        2.2821700000
 Au        19.2136700000        7.2233700000        2.2839000000
 Au        17.7403100000        7.2179400000       -0.2919700000
 Au        14.7293600000        5.7623300000        7.3570700000
 Au        17.2255000000        7.2178400000        7.3556300000
 Au        15.2402900000        8.6469800000       -0.2873300000
 Au        15.7477800000       10.1037100000        4.7816000000
 Au        18.2464300000        8.6269000000        4.7833500000
 Au        16.7206700000        8.6350400000        2.2844500000
 Au        19.2154200000       10.1080800000        2.2843800000
 Au        17.7397500000       10.1008700000       -0.2920000000
 Au        14.7270500000        8.6491000000        7.3608500000
 Au        17.2252800000       10.1021600000        7.3535000000
 Au        15.2399200000       11.5293700000       -0.2917400000
 Au        15.7483200000       12.9926200000        4.7800200000
 Au        18.2450300000       11.5105200000        4.7811000000
 Au        16.7224500000       11.5180900000        2.2849600000
 Au        19.2182900000       12.9957500000        2.2828200000
 Au        17.7383400000       12.9808900000       -0.2915800000
 Au        14.7259500000       11.5328900000        7.3609400000
 Au        17.2245200000       12.9817200000        7.3509600000
 Au        15.2394500000       14.4136300000       -0.2923600000
 Au        15.7498200000       15.8844100000        4.7801400000
 Au        18.2433800000       14.3993700000        4.7823600000
 Au        16.7225800000       14.3991200000        2.2833600000
 Au        19.2175400000       15.8815900000        2.2859200000
 Au        17.7376300000       15.8621400000       -0.2886500000
 Au        14.7261100000       14.4144800000        7.3529300000
 Au        17.2242700000       15.8615800000        7.3555200000
  F         5.4915518479        9.9584086685       11.3380506553
  O        12.9820404657       10.5646633209       11.7934314605
  F         5.5581596865        9.6972988969       14.3529601736
  O        10.7478904985        9.6153489502       12.3486637073
  F        12.5431043747        9.5230277972       13.9613764329
  S        12.2027243494        9.5029539518       12.3660225715
  S         5.6612901725        8.3312547216       11.3036458117
  S         5.8380122161        8.1155367523       14.0945967990
 Na         8.9369064846        8.1316149245       12.4996145514
  O         7.2920911988        8.0418496377       14.0644416034
  O         7.0965589071        8.1711736201       11.0826972262
  N         5.0940409058        7.8609781691       12.7029005364
  O         4.7673240866        7.8839282840       10.2651129913
  O         5.1306261009        7.4288979544       15.1349384067
  N        12.8103658320        8.1070455320       11.8974925441
  S        12.1657765954        6.7056421484       12.2907655891
  O        10.7083554937        6.6372390648       12.2661688965
  F        12.4922245519        6.5735740411       13.8865980300
  O        12.9160034112        5.6563446615       11.6587514508
   &END COORD
    &KIND Au
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH 
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
   &END SUBSYS
&END FORCE_EVAL
&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
     COMPONENTS_TO_FIX XYZ
     LIST 1..192 
    &END FIXED_ATOMS
  &END CONSTRAINT
  &GEO_OPT
  OPTIMIZER LBFGS
  MAX_ITER 300
  &END GEO_OPT
  &END MOTION
    

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