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