<div dir="ltr"><div>Hi!</div><div>As a first insight, the problem is your geometry... when the PSOLVER is not periodic, you have to put your atoms (and their density) into the box. In your case, the z axis is not periodical and all atoms and density have to be into the range 0.0 to 50.0. Your geometry has some atoms in negative coordinates... if you center by hand all positions adding 20A to all z coordinates probably your problem vanishes.</div><div>The OT scheme is not useful for metallic systems, your only choice is typical diagonalization, and the temperature of 300 K could be so small, I would try with 2000 K first, which is more close to default values into another codes as VASP and QuantumESPRESSO.</div><div><br></div><div>Also I add a comment from Matt Watkins in other topic:</div>"I normally use WAVELET poisson solver - then you need Y as the non-periodic direction (so PERIODIC XZ), the system must be in the centre of the cell and you need ~5 A vacuum each side to get converged results.<div>The ANALYTIC psolver is also usable for 2D poisson, but it requires a much bigger cell to converge (~2x), to my knowledge. </div><div>Do check that you are converged with cell size if you go these routes. There is also a dipole correction method available somewhere (I've not used)."</div><div><br></div><div>Regards</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 7 mar 2021 a las 21:34, DMITRII Drugov (<<a href="mailto:dresear...@gmail.com">dresear...@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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-wrap">       </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-wrap">       </span>&PBE</div><div><span style="white-space:pre-wrap"> </span>&END PBE</div><div>      &END XC_FUNCTIONAL</div><div>      &vdW_POTENTIAL</div><div>    <span style="white-space:pre-wrap">       </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div>    <span style="white-space:pre-wrap">       </span> &PAIR_POTENTIAL</div><div>    <span style="white-space:pre-wrap">       </span>    PARAMETER_FILE_NAME dftd3.dat</div><div>       <span style="white-space:pre-wrap">           </span>TYPE DFTD3</div><div>       <span style="white-space:pre-wrap">            </span>REFERENCE_FUNCTIONAL PBE</div><div>       <span style="white-space:pre-wrap">              </span>R_CUTOFF 15.0</div><div>    <span style="white-space:pre-wrap">      </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>

<p></p>

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</blockquote></div>