<div dir="ltr"><img style="margin-left: 1em; margin-right: 1em;" src="cid:d7e05820-ee3e-4838-b291-949da89719b9" alt="capture(11).png" width="205" height="320">Dear CP2K developers, I have been performing Geometry Optimizations for my model with the input file wrote by me. The model is Pt12 cluster supported by TiO2(0 0 1)-4x4x1 and I merged the two parts as a intergated model by crystalmaker software into a *.xyz file. To ensure the calculation accuration I employed the DFT+U method in the program. The cp2k script works well but it finishes without convergence and I don't know what reason casued. I will appreciate if someone could suggest whether everything is OK with optimization. The key information is as follows. Leaving inner SCF loop after reaching 1000 steps. Electronic density on regular grids: -1745.9999999998 0.0000000002 Core density on regular grids: 1745.9999999994 -0.0000000006 Total charge density on r-space grids: -0.0000000004 Total charge density g-space grids: -0.0000000004 Overlap energy of the core charge distribution: 0.00000001735215 Self energy of the core charge distribution: -14308.93845509827406 Core Hamiltonian energy: 3711.19302865196914 Hartree energy: 4442.24204301130521 Exchange-correlation energy: -1051.94297009336083 Dispersion energy: -0.97264014080053 Electronic entropic energy: -0.01038727948234 Fermi energy: -0.01126208822328 DFT+U energy: 3.80737051668434 Total energy: -7204.62436606955271 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.647536 -0.647536 2 O 1 6.699390 -0.699390 3 O 1 6.686023 -0.686023 4 O 1 6.048950 -0.048950 5 O 1 6.708597 -0.708597 6 O 1 6.755855 -0.755855 7 O 1 6.717386 -0.717386 8 O 1 6.372221 -0.372221 9 O 1 6.648122 -0.648122 10 O 1 6.693735 -0.693735 11 O 1 6.694745 -0.694745 12 O 1 6.014144 -0.014144 13 O 1 6.715172 -0.715172 14 O 1 6.758861 -0.758861 15 O 1 6.717428 -0.717428 16 O 1 6.371743 -0.371743 17 O 1 6.355334 -0.355334 18 O 1 6.717507 -0.717507 19 O 1 6.052674 -0.052674 20 O 1 6.691813 -0.691813 21 O 1 6.699650 -0.699650 22 O 1 6.642763 -0.642763 23 O 1 6.759133 -0.759133 24 O 1 6.713516 -0.713516 25 O 1 6.640317 -0.640317 26 O 1 6.692880 -0.692880 27 O 1 6.689746 -0.689746 28 O 1 6.012526 -0.012526 29 O 1 6.716405 -0.716405 30 O 1 6.762208 -0.762208 31 O 1 6.717409 -0.717409 32 O 1 6.353842 -0.353842 33 O 1 6.722215 -0.722215 34 O 1 6.700366 -0.700366 35 O 1 6.681604 -0.681604 36 O 1 6.110374 -0.110374 37 O 1 6.708581 -0.708581 38 O 1 6.777432 -0.777432 39 O 1 6.716137 -0.716137 40 O 1 6.400911 -0.400911 41 O 1 6.777656 -0.777656 42 O 1 6.708100 -0.708100 43 O 1 6.698338 -0.698338 44 O 1 6.724455 -0.724455 45 O 1 6.279041 -0.279041 46 O 1 6.683128 -0.683128 47 O 1 6.523876 -0.523876 48 O 1 6.715990 -0.715990 49 O 1 6.641322 -0.641322 50 O 1 6.695875 -0.695875 51 O 1 6.685503 -0.685503 52 O 1 6.089288 -0.089288 53 O 1 6.715802 -0.715802 54 O 1 6.775039 -0.775039 55 O 1 6.716099 -0.716099 56 O 1 6.400813 -0.400813 57 O 1 6.775035 -0.775035 58 O 1 6.714443 -0.714443 59 O 1 6.392979 -0.392979 60 O 1 6.716244 -0.716244 61 O 1 6.693999 -0.693999 62 O 1 6.647102 -0.647102 63 O 1 6.138017 -0.138017 64 O 1 6.684038 -0.684038 65 O 1 6.702326 -0.702326 66 O 1 6.631320 -0.631320 67 O 1 6.453846 -0.453846 68 O 1 6.688062 -0.688062 69 O 1 6.760528 -0.760528 70 O 1 6.712922 -0.712922 71 O 1 6.507566 -0.507566 72 O 1 6.716406 -0.716406 73 O 1 6.712399 -0.712399 74 O 1 6.773307 -0.773307 75 O 1 6.716229 -0.716229 76 O 1 6.551406 -0.551406 77 O 1 6.627942 -0.627942 78 O 1 6.700980 -0.700980 79 O 1 6.691165 -0.691165 80 O 1 6.277681 -0.277681 81 O 1 6.663558 -0.663558 82 O 1 6.695582 -0.695582 83 O 1 6.691744 -0.691744 84 O 1 6.129888 -0.129888 85 O 1 6.717583 -0.717583 86 O 1 6.772714 -0.772714 87 O 1 6.717397 -0.717397 88 O 1 6.385670 -0.385670 89 O 1 6.760881 -0.760881 90 O 1 6.715249 -0.715249 91 O 1 6.696550 -0.696550 92 O 1 6.642593 -0.642593 93 O 1 6.417455 -0.417455 94 O 1 6.683856 -0.683856 95 O 1 6.511376 -0.511376 96 O 1 6.717164 -0.717164 97 O 1 6.651671 -0.651671 98 O 1 6.699698 -0.699698 99 O 1 6.678670 -0.678670 100 O 1 6.108045 -0.108045 101 O 1 6.706662 -0.706662 102 O 1 6.772712 -0.772712 103 O 1 6.715089 -0.715089 104 O 1 6.464953 -0.464953 105 O 1 6.661824 -0.661824 106 O 1 6.697325 -0.697325 107 O 1 6.682167 -0.682167 108 O 1 6.425999 -0.425999 109 O 1 6.711753 -0.711753 110 O 1 6.758328 -0.758328 111 O 1 6.715837 -0.715837 112 O 1 6.573485 -0.573485 113 O 1 6.474035 -0.474035 114 O 1 6.715061 -0.715061 115 O 1 6.277308 -0.277308 116 O 1 6.680426 -0.680426 117 O 1 6.702047 -0.702047 118 O 1 6.642170 -0.642170 119 O 1 6.788633 -0.788633 120 O 1 6.711059 -0.711059 121 O 1 6.665956 -0.665956 122 O 1 6.696881 -0.696881 123 O 1 6.685969 -0.685969 124 O 1 6.697529 -0.697529 125 O 1 6.774744 -0.774744 126 O 1 6.717788 -0.717788 127 O 1 6.603342 -0.603342 128 Pt 2 17.932464 0.067536 129 Pt 2 18.384344 -0.384344 130 Pt 2 18.420895 -0.420895 131 Pt 2 18.483125 -0.483125 132 Pt 2 18.216916 -0.216916 133 Pt 2 17.922049 0.077951 134 Pt 2 18.364803 -0.364803 135 Pt 2 18.153541 -0.153541 136 Pt 2 18.323463 -0.323463 137 Pt 2 18.348845 -0.348845 138 Pt 2 17.982313 0.017687 139 Pt 2 18.064956 -0.064956 140 Ti 3 11.333292 0.666708 141 Ti 3 10.588678 1.411322 142 Ti 3 10.573930 1.426070 143 Ti 3 10.657548 1.342452 144 Ti 3 11.312884 0.687116 145 Ti 3 10.588781 1.411219 146 Ti 3 10.563197 1.436803 147 Ti 3 10.662379 1.337621 148 Ti 3 10.669837 1.330163 149 Ti 3 10.576066 1.423934 150 Ti 3 10.585444 1.414556 151 Ti 3 11.358567 0.641433 152 Ti 3 11.314881 0.685119 153 Ti 3 10.587551 1.412449 154 Ti 3 10.648970 1.351030 155 Ti 3 10.564381 1.435619 156 Ti 3 10.593438 1.406562 157 Ti 3 11.165921 0.834079 158 Ti 3 10.576064 1.423936 159 Ti 3 10.657047 1.342953 160 Ti 3 11.376394 0.623606 161 Ti 3 10.593639 1.406361 162 Ti 3 10.563146 1.436854 163 Ti 3 10.655596 1.344404 164 Ti 3 10.672501 1.327499 165 Ti 3 10.577818 1.422182 166 Ti 3 10.582850 1.417150 167 Ti 3 11.383427 0.616573 168 Ti 3 11.331238 0.668762 169 Ti 3 10.588131 1.411869 170 Ti 3 10.575604 1.424396 171 Ti 3 10.657397 1.342603 172 Ti 3 10.661210 1.338790 173 Ti 3 10.569331 1.430669 174 Ti 3 10.585850 1.414150 175 Ti 3 11.224987 0.775013 176 Ti 3 10.568649 1.431351 177 Ti 3 10.658622 1.341378 178 Ti 3 11.262913 0.737087 179 Ti 3 10.593590 1.406410 180 Ti 3 10.587723 1.412277 181 Ti 3 11.278077 0.721923 182 Ti 3 10.651909 1.348091 183 Ti 3 10.565361 1.434639 184 Ti 3 10.599790 1.400210 185 Ti 3 10.594140 1.405860 186 Ti 3 10.553813 1.446187 187 Ti 3 10.636844 1.363156 188 Ti 3 10.659152 1.340848 189 Ti 3 10.569862 1.430138 190 Ti 3 10.575894 1.424106 191 Ti 3 11.228467 0.771533 192 Ti 3 10.579788 1.420212 193 Ti 3 10.625913 1.374087 194 Ti 3 10.588002 1.411998 195 Ti 3 11.388023 0.611977 196 Ti 3 10.671178 1.328822 197 Ti 3 10.577849 1.422151 198 Ti 3 10.361223 1.638777 199 Ti 3 10.582967 1.417033 200 Ti 3 10.600490 1.399510 201 Ti 3 10.574448 1.425552 202 Ti 3 10.566985 1.433015 203 Ti 3 10.644698 1.355302 # Total charge 1746.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 5.511 0.489 2 O 1 6.000 5.539 0.461 3 O 1 6.000 5.540 0.460 4 O 1 6.000 5.583 0.417 5 O 1 6.000 5.589 0.411 6 O 1 6.000 5.540 0.460 7 O 1 6.000 5.574 0.426 8 O 1 6.000 5.492 0.508 9 O 1 6.000 5.512 0.488 10 O 1 6.000 5.529 0.471 11 O 1 6.000 5.546 0.454 12 O 1 6.000 5.550 0.450 13 O 1 6.000 5.598 0.402 14 O 1 6.000 5.546 0.454 15 O 1 6.000 5.573 0.427 16 O 1 6.000 5.487 0.513 17 O 1 6.000 5.485 0.515 18 O 1 6.000 5.575 0.425 19 O 1 6.000 5.591 0.409 20 O 1 6.000 5.547 0.453 21 O 1 6.000 5.544 0.456 22 O 1 6.000 5.509 0.491 23 O 1 6.000 5.547 0.453 24 O 1 6.000 5.592 0.408 25 O 1 6.000 5.506 0.494 26 O 1 6.000 5.532 0.468 27 O 1 6.000 5.545 0.455 28 O 1 6.000 5.552 0.448 29 O 1 6.000 5.599 0.401 30 O 1 6.000 5.553 0.447 31 O 1 6.000 5.574 0.426 32 O 1 6.000 5.479 0.521 33 O 1 6.000 5.576 0.424 34 O 1 6.000 5.537 0.463 35 O 1 6.000 5.536 0.464 36 O 1 6.000 5.641 0.359 37 O 1 6.000 5.589 0.411 38 O 1 6.000 5.554 0.446 39 O 1 6.000 5.572 0.428 40 O 1 6.000 5.517 0.483 41 O 1 6.000 5.554 0.446 42 O 1 6.000 5.589 0.411 43 O 1 6.000 5.539 0.461 44 O 1 6.000 5.579 0.421 45 O 1 6.000 5.787 0.213 46 O 1 6.000 5.538 0.462 47 O 1 6.000 5.625 0.375 48 O 1 6.000 5.574 0.426 49 O 1 6.000 5.508 0.492 50 O 1 6.000 5.527 0.473 51 O 1 6.000 5.539 0.461 52 O 1 6.000 5.594 0.406 53 O 1 6.000 5.599 0.401 54 O 1 6.000 5.554 0.446 55 O 1 6.000 5.571 0.429 56 O 1 6.000 5.516 0.484 57 O 1 6.000 5.554 0.446 58 O 1 6.000 5.595 0.405 59 O 1 6.000 5.516 0.484 60 O 1 6.000 5.573 0.427 61 O 1 6.000 5.528 0.472 62 O 1 6.000 5.512 0.488 63 O 1 6.000 5.667 0.333 64 O 1 6.000 5.541 0.459 65 O 1 6.000 5.548 0.452 66 O 1 6.000 5.500 0.500 67 O 1 6.000 5.952 0.048 68 O 1 6.000 5.544 0.456 69 O 1 6.000 5.548 0.452 70 O 1 6.000 5.591 0.409 71 O 1 6.000 5.620 0.380 72 O 1 6.000 5.575 0.425 73 O 1 6.000 5.591 0.409 74 O 1 6.000 5.560 0.440 75 O 1 6.000 5.574 0.426 76 O 1 6.000 5.650 0.350 77 O 1 6.000 5.497 0.503 78 O 1 6.000 5.543 0.457 79 O 1 6.000 5.542 0.458 80 O 1 6.000 5.726 0.274 81 O 1 6.000 5.519 0.481 82 O 1 6.000 5.533 0.467 83 O 1 6.000 5.546 0.454 84 O 1 6.000 5.551 0.449 85 O 1 6.000 5.599 0.401 86 O 1 6.000 5.563 0.437 87 O 1 6.000 5.569 0.431 88 O 1 6.000 5.511 0.489 89 O 1 6.000 5.551 0.449 90 O 1 6.000 5.591 0.409 91 O 1 6.000 5.537 0.463 92 O 1 6.000 5.508 0.492 93 O 1 6.000 5.880 0.120 94 O 1 6.000 5.540 0.460 95 O 1 6.000 5.623 0.377 96 O 1 6.000 5.575 0.425 97 O 1 6.000 5.514 0.486 98 O 1 6.000 5.534 0.466 99 O 1 6.000 5.534 0.466 100 O 1 6.000 5.627 0.373 101 O 1 6.000 5.586 0.414 102 O 1 6.000 5.553 0.447 103 O 1 6.000 5.573 0.427 104 O 1 6.000 5.575 0.425 105 O 1 6.000 5.515 0.485 106 O 1 6.000 5.526 0.474 107 O 1 6.000 5.536 0.464 108 O 1 6.000 5.772 0.228 109 O 1 6.000 5.593 0.407 110 O 1 6.000 5.546 0.454 111 O 1 6.000 5.572 0.428 112 O 1 6.000 5.667 0.333 113 O 1 6.000 5.590 0.410 114 O 1 6.000 5.574 0.426 115 O 1 6.000 5.782 0.218 116 O 1 6.000 5.537 0.463 117 O 1 6.000 5.550 0.450 118 O 1 6.000 5.508 0.492 119 O 1 6.000 5.569 0.431 120 O 1 6.000 5.584 0.416 121 O 1 6.000 5.521 0.479 122 O 1 6.000 5.540 0.460 123 O 1 6.000 5.541 0.459 124 O 1 6.000 5.544 0.456 125 O 1 6.000 5.565 0.435 126 O 1 6.000 5.570 0.430 127 O 1 6.000 5.697 0.303 128 Pt 2 18.000 17.978 0.022 129 Pt 2 18.000 18.312 -0.312 130 Pt 2 18.000 18.443 -0.443 131 Pt 2 18.000 18.479 -0.479 132 Pt 2 18.000 18.211 -0.211 133 Pt 2 18.000 18.065 -0.065 134 Pt 2 18.000 18.389 -0.389 135 Pt 2 18.000 18.155 -0.155 136 Pt 2 18.000 18.355 -0.355 137 Pt 2 18.000 18.421 -0.421 138 Pt 2 18.000 18.156 -0.156 139 Pt 2 18.000 18.220 -0.220 140 Ti 3 12.000 12.504 -0.504 141 Ti 3 12.000 12.932 -0.932 142 Ti 3 12.000 12.902 -0.902 143 Ti 3 12.000 13.080 -1.080 144 Ti 3 12.000 12.473 -0.473 145 Ti 3 12.000 12.928 -0.928 146 Ti 3 12.000 12.904 -0.904 147 Ti 3 12.000 13.083 -1.083 148 Ti 3 12.000 13.130 -1.130 149 Ti 3 12.000 12.908 -0.908 150 Ti 3 12.000 12.929 -0.929 151 Ti 3 12.000 12.565 -0.565 152 Ti 3 12.000 12.523 -0.523 153 Ti 3 12.000 12.930 -0.930 154 Ti 3 12.000 13.050 -1.050 155 Ti 3 12.000 12.904 -0.904 156 Ti 3 12.000 12.937 -0.937 157 Ti 3 12.000 12.309 -0.309 158 Ti 3 12.000 12.905 -0.905 159 Ti 3 12.000 13.081 -1.081 160 Ti 3 12.000 12.534 -0.534 161 Ti 3 12.000 12.933 -0.933 162 Ti 3 12.000 12.896 -0.896 163 Ti 3 12.000 13.054 -1.054 164 Ti 3 12.000 13.117 -1.117 165 Ti 3 12.000 12.911 -0.911 166 Ti 3 12.000 12.922 -0.922 167 Ti 3 12.000 12.560 -0.560 168 Ti 3 12.000 12.493 -0.493 169 Ti 3 12.000 12.927 -0.927 170 Ti 3 12.000 12.904 -0.904 171 Ti 3 12.000 13.064 -1.064 172 Ti 3 12.000 13.120 -1.120 173 Ti 3 12.000 12.911 -0.911 174 Ti 3 12.000 12.929 -0.929 175 Ti 3 12.000 12.376 -0.376 176 Ti 3 12.000 12.911 -0.911 177 Ti 3 12.000 13.106 -1.106 178 Ti 3 12.000 12.421 -0.421 179 Ti 3 12.000 12.936 -0.936 180 Ti 3 12.000 12.927 -0.927 181 Ti 3 12.000 12.434 -0.434 182 Ti 3 12.000 13.059 -1.059 183 Ti 3 12.000 12.901 -0.901 184 Ti 3 12.000 11.777 0.223 185 Ti 3 12.000 12.933 -0.933 186 Ti 3 12.000 12.891 -0.891 187 Ti 3 12.000 13.010 -1.010 188 Ti 3 12.000 13.086 -1.086 189 Ti 3 12.000 12.907 -0.907 190 Ti 3 12.000 12.910 -0.910 191 Ti 3 12.000 12.380 -0.380 192 Ti 3 12.000 12.910 -0.910 193 Ti 3 12.000 13.029 -1.029 194 Ti 3 12.000 12.927 -0.927 195 Ti 3 12.000 12.546 -0.546 196 Ti 3 12.000 13.116 -1.116 197 Ti 3 12.000 12.909 -0.909 198 Ti 3 12.000 11.567 0.433 199 Ti 3 12.000 12.918 -0.918 200 Ti 3 12.000 11.786 0.214 201 Ti 3 12.000 12.904 -0.904 202 Ti 3 12.000 12.904 -0.904 203 Ti 3 12.000 12.785 -0.785 Total Charge 0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7204.624366069552707 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 13 x 25 x 13 3743096500 0.0% 100.0% 0.0% flops 26 x 25 x 13 4641145600 0.0% 100.0% 0.0% flops 13 x 25 x 26 4641145600 0.0% 100.0% 0.0% flops 26 x 25 x 26 5729100000 0.0% 100.0% 0.0% flops 13 x 32 x 13 186855377280 0.0% 100.0% 0.0% flops 26 x 32 x 13 231685988352 0.0% 100.0% 0.0% flops 13 x 32 x 26 231685988352 0.0% 100.0% 0.0% flops 26 x 32 x 26 285996672000 0.0% 100.0% 0.0% flops 13 x 13 x 57 1293425607240 0.0% 100.0% 0.0% flops 26 x 13 x 57 1589221360272 0.0% 100.0% 0.0% flops 13 x 26 x 57 1590495112596 0.0% 100.0% 0.0% flops 26 x 26 x 57 1989238235712 0.0% 100.0% 0.0% flops 13 x 13 x 64 27593079621120 0.0% 100.0% 0.0% flops 26 x 13 x 64 33903389019136 0.0% 100.0% 0.0% flops 13 x 26 x 64 33930562402048 0.0% 100.0% 0.0% flops 26 x 26 x 64 42437082361856 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 145.281472E+12 0.0% 100.0% 0.0% flops max/rank 3.901350E+12 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 3555856660 0.0% 100.0% 0.0% number of processed stacks 28956800 0.0% 100.0% 0.0% average stack size 0.0 122.8 0.0 marketing flops 215.450693E+12 ------------------------------------------------------------------------------- # multiplications 9046 max memory usage/rank 3.095101E+09 # max total images/rank 5 # max 3D layers 1 # MPI messages exchanged 22795920 MPI messages size (bytes): total size 6.049683E+12 min size 160.056000E+03 max size 1.391208E+06 average size 265.384469E+03 MPI breakdown and total messages size (bytes): size <= 128 0 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 22795920 6031471129632 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** *** MPI ranks might lead to poor performance. *** *** Used ranks: 40 *** *** Suggested: 36 81 *** ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 2986 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1075567 cutoff [a.u.] 500.00 count for grid 2: 1613639 cutoff [a.u.] 166.67 count for grid 3: 1195798 cutoff [a.u.] 55.56 count for grid 4: 821329 cutoff [a.u.] 18.52 count for grid 5: 119420 cutoff [a.u.] 6.17 total gridlevel count : 4825753 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 9046 MP_Bcast 9187 67040. MP_Allreduce 162964 90. MP_Sync 13 MP_Alltoall 496372 107994224. MP_SendRecv 1248 7043. MP_ISendRecv 2107989 181536. MP_Wait 4671648 MP_comm_split 8 MP_ISend 2835324 461981. MP_IRecv 2817412 464688. MP_Recv 7020 928512. MP_Memory 2437092 ------------------------------------------------------------------------------- </div>