<div dir="ltr"><div dir="ltr"><div>Hi Travis,</div><div><br></div>Thank You very much for your advice and I will try as you suggested.<div><br></div><div>Sincerely</div></div><div>Wei</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Travis <<a href="mailto:polla...@gmail.com">polla...@gmail.com</a>> 于2019年9月21日周六 上午7:36写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>The first thing that comes to mind that would cause issues here is applying DFT+U to metallic Pt. I'd recommend trying your calculation without DFT+U first (TiO2 still has a sizable enough band gap with GGAs, no +U). Then reintroduce DFT+U to Ti and O, if you need to. Since literature values are almost entirely related to VASP potentials, you should first run calculations on bulk TiO2 to match the band gap, sampling several U-J values.</div><div><br></div><div>-T</div><div><br><br>On Wednesday, September 18, 2019 at 12:56:57 PM UTC-4, Wei Zhang wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><p style="text-align:center;clear:both"><img style="margin-left: 1em; margin-right: 1em;" src="javascript:void(0);" alt="capture(11).png" width="205" height="320"></p>Hi All,<br><br>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.<br><br> Leaving inner SCF loop after reaching 1000 steps.<br><br><br> Electronic density on regular grids: -1745.9999999998 0.0000000002<br> Core density on regular grids: 1745.9999999994 -0.0000000006<br> Total charge density on r-space grids: -0.0000000004<br> Total charge density g-space grids: -0.0000000004<br><br> Overlap energy of the core charge distribution: 0.00000001735215<br> Self energy of the core charge distribution: -14308.93845509827406<br> Core Hamiltonian energy: 3711.19302865196914<br> Hartree energy: 4442.24204301130521<br> Exchange-correlation energy: -1051.94297009336083<br> Dispersion energy: -0.97264014080053<br> Electronic entropic energy: -0.01038727948234<br> Fermi energy: -0.01126208822328<br><br> DFT+U energy: 3.80737051668434<br><br> Total energy: -7204.62436606955271<br><br> *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***<br><br>!-----------------------------------------------------------------------------!<br> Mulliken Population Analysis<br><br> # Atom Element Kind Atomic population Net charge<br> 1 O 1 6.647536 -0.647536<br> 2 O 1 6.699390 -0.699390<br> 3 O 1 6.686023 -0.686023<br> 4 O 1 6.048950 -0.048950<br> 5 O 1 6.708597 -0.708597<br> 6 O 1 6.755855 -0.755855<br> 7 O 1 6.717386 -0.717386<br> 8 O 1 6.372221 -0.372221<br> 9 O 1 6.648122 -0.648122<br> 10 O 1 6.693735 -0.693735<br> 11 O 1 6.694745 -0.694745<br> 12 O 1 6.014144 -0.014144<br> 13 O 1 6.715172 -0.715172<br> 14 O 1 6.758861 -0.758861<br> 15 O 1 6.717428 -0.717428<br> 16 O 1 6.371743 -0.371743<br> 17 O 1 6.355334 -0.355334<br> 18 O 1 6.717507 -0.717507<br> 19 O 1 6.052674 -0.052674<br> 20 O 1 6.691813 -0.691813<br> 21 O 1 6.699650 -0.699650<br> 22 O 1 6.642763 -0.642763<br> 23 O 1 6.759133 -0.759133<br> 24 O 1 6.713516 -0.713516<br> 25 O 1 6.640317 -0.640317<br> 26 O 1 6.692880 -0.692880<br> 27 O 1 6.689746 -0.689746<br> 28 O 1 6.012526 -0.012526<br> 29 O 1 6.716405 -0.716405<br> 30 O 1 6.762208 -0.762208<br> 31 O 1 6.717409 -0.717409<br> 32 O 1 6.353842 -0.353842<br> 33 O 1 6.722215 -0.722215<br> 34 O 1 6.700366 -0.700366<br> 35 O 1 6.681604 -0.681604<br> 36 O 1 6.110374 -0.110374<br> 37 O 1 6.708581 -0.708581<br> 38 O 1 6.777432 -0.777432<br> 39 O 1 6.716137 -0.716137<br> 40 O 1 6.400911 -0.400911<br> 41 O 1 6.777656 -0.777656<br> 42 O 1 6.708100 -0.708100<br> 43 O 1 6.698338 -0.698338<br> 44 O 1 6.724455 -0.724455<br> 45 O 1 6.279041 -0.279041<br> 46 O 1 6.683128 -0.683128<br> 47 O 1 6.523876 -0.523876<br> 48 O 1 6.715990 -0.715990<br> 49 O 1 6.641322 -0.641322<br> 50 O 1 6.695875 -0.695875<br> 51 O 1 6.685503 -0.685503<br> 52 O 1 6.089288 -0.089288<br> 53 O 1 6.715802 -0.715802<br> 54 O 1 6.775039 -0.775039<br> 55 O 1 6.716099 -0.716099<br> 56 O 1 6.400813 -0.400813<br> 57 O 1 6.775035 -0.775035<br> 58 O 1 6.714443 -0.714443<br> 59 O 1 6.392979 -0.392979<br> 60 O 1 6.716244 -0.716244<br> 61 O 1 6.693999 -0.693999<br> 62 O 1 6.647102 -0.647102<br> 63 O 1 6.138017 -0.138017<br> 64 O 1 6.684038 -0.684038<br> 65 O 1 6.702326 -0.702326<br> 66 O 1 6.631320 -0.631320<br> 67 O 1 6.453846 -0.453846<br> 68 O 1 6.688062 -0.688062<br> 69 O 1 6.760528 -0.760528<br> 70 O 1 6.712922 -0.712922<br> 71 O 1 6.507566 -0.507566<br> 72 O 1 6.716406 -0.716406<br> 73 O 1 6.712399 -0.712399<br> 74 O 1 6.773307 -0.773307<br> 75 O 1 6.716229 -0.716229<br> 76 O 1 6.551406 -0.551406<br> 77 O 1 6.627942 -0.627942<br> 78 O 1 6.700980 -0.700980<br> 79 O 1 6.691165 -0.691165<br> 80 O 1 6.277681 -0.277681<br> 81 O 1 6.663558 -0.663558<br> 82 O 1 6.695582 -0.695582<br> 83 O 1 6.691744 -0.691744<br> 84 O 1 6.129888 -0.129888<br> 85 O 1 6.717583 -0.717583<br> 86 O 1 6.772714 -0.772714<br> 87 O 1 6.717397 -0.717397<br> 88 O 1 6.385670 -0.385670<br> 89 O 1 6.760881 -0.760881<br> 90 O 1 6.715249 -0.715249<br> 91 O 1 6.696550 -0.696550<br> 92 O 1 6.642593 -0.642593<br> 93 O 1 6.417455 -0.417455<br> 94 O 1 6.683856 -0.683856<br> 95 O 1 6.511376 -0.511376<br> 96 O 1 6.717164 -0.717164<br> 97 O 1 6.651671 -0.651671<br> 98 O 1 6.699698 -0.699698<br> 99 O 1 6.678670 -0.678670<br> 100 O 1 6.108045 -0.108045<br> 101 O 1 6.706662 -0.706662<br> 102 O 1 6.772712 -0.772712<br> 103 O 1 6.715089 -0.715089<br> 104 O 1 6.464953 -0.464953<br> 105 O 1 6.661824 -0.661824<br> 106 O 1 6.697325 -0.697325<br> 107 O 1 6.682167 -0.682167<br> 108 O 1 6.425999 -0.425999<br> 109 O 1 6.711753 -0.711753<br> 110 O 1 6.758328 -0.758328<br> 111 O 1 6.715837 -0.715837<br> 112 O 1 6.573485 -0.573485<br> 113 O 1 6.474035 -0.474035<br> 114 O 1 6.715061 -0.715061<br> 115 O 1 6.277308 -0.277308<br> 116 O 1 6.680426 -0.680426<br> 117 O 1 6.702047 -0.702047<br> 118 O 1 6.642170 -0.642170<br> 119 O 1 6.788633 -0.788633<br> 120 O 1 6.711059 -0.711059<br> 121 O 1 6.665956 -0.665956<br> 122 O 1 6.696881 -0.696881<br> 123 O 1 6.685969 -0.685969<br> 124 O 1 6.697529 -0.697529<br> 125 O 1 6.774744 -0.774744<br> 126 O 1 6.717788 -0.717788<br> 127 O 1 6.603342 -0.603342<br> 128 Pt 2 17.932464 0.067536<br> 129 Pt 2 18.384344 -0.384344<br> 130 Pt 2 18.420895 -0.420895<br> 131 Pt 2 18.483125 -0.483125<br> 132 Pt 2 18.216916 -0.216916<br> 133 Pt 2 17.922049 0.077951<br> 134 Pt 2 18.364803 -0.364803<br> 135 Pt 2 18.153541 -0.153541<br> 136 Pt 2 18.323463 -0.323463<br> 137 Pt 2 18.348845 -0.348845<br> 138 Pt 2 17.982313 0.017687<br> 139 Pt 2 18.064956 -0.064956<br> 140 Ti 3 11.333292 0.666708<br> 141 Ti 3 10.588678 1.411322<br> 142 Ti 3 10.573930 1.426070<br> 143 Ti 3 10.657548 1.342452<br> 144 Ti 3 11.312884 0.687116<br> 145 Ti 3 10.588781 1.411219<br> 146 Ti 3 10.563197 1.436803<br> 147 Ti 3 10.662379 1.337621<br> 148 Ti 3 10.669837 1.330163<br> 149 Ti 3 10.576066 1.423934<br> 150 Ti 3 10.585444 1.414556<br> 151 Ti 3 11.358567 0.641433<br> 152 Ti 3 11.314881 0.685119<br> 153 Ti 3 10.587551 1.412449<br> 154 Ti 3 10.648970 1.351030<br> 155 Ti 3 10.564381 1.435619<br> 156 Ti 3 10.593438 1.406562<br> 157 Ti 3 11.165921 0.834079<br> 158 Ti 3 10.576064 1.423936<br> 159 Ti 3 10.657047 1.342953<br> 160 Ti 3 11.376394 0.623606<br> 161 Ti 3 10.593639 1.406361<br> 162 Ti 3 10.563146 1.436854<br> 163 Ti 3 10.655596 1.344404<br> 164 Ti 3 10.672501 1.327499<br> 165 Ti 3 10.577818 1.422182<br> 166 Ti 3 10.582850 1.417150<br> 167 Ti 3 11.383427 0.616573<br> 168 Ti 3 11.331238 0.668762<br> 169 Ti 3 10.588131 1.411869<br> 170 Ti 3 10.575604 1.424396<br> 171 Ti 3 10.657397 1.342603<br> 172 Ti 3 10.661210 1.338790<br> 173 Ti 3 10.569331 1.430669<br> 174 Ti 3 10.585850 1.414150<br> 175 Ti 3 11.224987 0.775013<br> 176 Ti 3 10.568649 1.431351<br> 177 Ti 3 10.658622 1.341378<br> 178 Ti 3 11.262913 0.737087<br> 179 Ti 3 10.593590 1.406410<br> 180 Ti 3 10.587723 1.412277<br> 181 Ti 3 11.278077 0.721923<br> 182 Ti 3 10.651909 1.348091<br> 183 Ti 3 10.565361 1.434639<br> 184 Ti 3 10.599790 1.400210<br> 185 Ti 3 10.594140 1.405860<br> 186 Ti 3 10.553813 1.446187<br> 187 Ti 3 10.636844 1.363156<br> 188 Ti 3 10.659152 1.340848<br> 189 Ti 3 10.569862 1.430138<br> 190 Ti 3 10.575894 1.424106<br> 191 Ti 3 11.228467 0.771533<br> 192 Ti 3 10.579788 1.420212<br> 193 Ti 3 10.625913 1.374087<br> 194 Ti 3 10.588002 1.411998<br> 195 Ti 3 11.388023 0.611977<br> 196 Ti 3 10.671178 1.328822<br> 197 Ti 3 10.577849 1.422151<br> 198 Ti 3 10.361223 1.638777<br> 199 Ti 3 10.582967 1.417033<br> 200 Ti 3 10.600490 1.399510<br> 201 Ti 3 10.574448 1.425552<br> 202 Ti 3 10.566985 1.433015<br> 203 Ti 3 10.644698 1.355302<br> # Total charge 1746.000000 0.000000<br><br> !-----------------------------------------------------------------------------!<br><br> !-----------------------------------------------------------------------------!<br> Hirshfeld Charges<br><br> #Atom Element Kind Ref Charge Population Net charge<br> 1 O 1 6.000 5.511 0.489<br> 2 O 1 6.000 5.539 0.461<br> 3 O 1 6.000 5.540 0.460<br> 4 O 1 6.000 5.583 0.417<br> 5 O 1 6.000 5.589 0.411<br> 6 O 1 6.000 5.540 0.460<br> 7 O 1 6.000 5.574 0.426<br> 8 O 1 6.000 5.492 0.508<br> 9 O 1 6.000 5.512 0.488<br> 10 O 1 6.000 5.529 0.471<br> 11 O 1 6.000 5.546 0.454<br> 12 O 1 6.000 5.550 0.450<br> 13 O 1 6.000 5.598 0.402<br> 14 O 1 6.000 5.546 0.454<br> 15 O 1 6.000 5.573 0.427<br> 16 O 1 6.000 5.487 0.513<br> 17 O 1 6.000 5.485 0.515<br> 18 O 1 6.000 5.575 0.425<br> 19 O 1 6.000 5.591 0.409<br> 20 O 1 6.000 5.547 0.453<br> 21 O 1 6.000 5.544 0.456<br> 22 O 1 6.000 5.509 0.491<br> 23 O 1 6.000 5.547 0.453<br> 24 O 1 6.000 5.592 0.408<br> 25 O 1 6.000 5.506 0.494<br> 26 O 1 6.000 5.532 0.468<br> 27 O 1 6.000 5.545 0.455<br> 28 O 1 6.000 5.552 0.448<br> 29 O 1 6.000 5.599 0.401<br> 30 O 1 6.000 5.553 0.447<br> 31 O 1 6.000 5.574 0.426<br> 32 O 1 6.000 5.479 0.521<br> 33 O 1 6.000 5.576 0.424<br> 34 O 1 6.000 5.537 0.463<br> 35 O 1 6.000 5.536 0.464<br> 36 O 1 6.000 5.641 0.359<br> 37 O 1 6.000 5.589 0.411<br> 38 O 1 6.000 5.554 0.446<br> 39 O 1 6.000 5.572 0.428<br> 40 O 1 6.000 5.517 0.483<br> 41 O 1 6.000 5.554 0.446<br> 42 O 1 6.000 5.589 0.411<br> 43 O 1 6.000 5.539 0.461<br> 44 O 1 6.000 5.579 0.421<br> 45 O 1 6.000 5.787 0.213<br> 46 O 1 6.000 5.538 0.462<br> 47 O 1 6.000 5.625 0.375<br> 48 O 1 6.000 5.574 0.426<br> 49 O 1 6.000 5.508 0.492<br> 50 O 1 6.000 5.527 0.473<br> 51 O 1 6.000 5.539 0.461<br> 52 O 1 6.000 5.594 0.406<br> 53 O 1 6.000 5.599 0.401<br> 54 O 1 6.000 5.554 0.446<br> 55 O 1 6.000 5.571 0.429<br> 56 O 1 6.000 5.516 0.484<br> 57 O 1 6.000 5.554 0.446<br> 58 O 1 6.000 5.595 0.405<br> 59 O 1 6.000 5.516 0.484<br> 60 O 1 6.000 5.573 0.427<br> 61 O 1 6.000 5.528 0.472<br> 62 O 1 6.000 5.512 0.488<br> 63 O 1 6.000 5.667 0.333<br> 64 O 1 6.000 5.541 0.459<br> 65 O 1 6.000 5.548 0.452<br> 66 O 1 6.000 5.500 0.500<br> 67 O 1 6.000 5.952 0.048<br> 68 O 1 6.000 5.544 0.456<br> 69 O 1 6.000 5.548 0.452<br> 70 O 1 6.000 5.591 0.409<br> 71 O 1 6.000 5.620 0.380<br> 72 O 1 6.000 5.575 0.425<br> 73 O 1 6.000 5.591 0.409<br> 74 O 1 6.000 5.560 0.440<br> 75 O 1 6.000 5.574 0.426<br> 76 O 1 6.000 5.650 0.350<br> 77 O 1 6.000 5.497 0.503<br> 78 O 1 6.000 5.543 0.457<br> 79 O 1 6.000 5.542 0.458<br> 80 O 1 6.000 5.726 0.274<br> 81 O 1 6.000 5.519 0.481<br> 82 O 1 6.000 5.533 0.467<br> 83 O 1 6.000 5.546 0.454<br> 84 O 1 6.000 5.551 0.449<br> 85 O 1 6.000 5.599 0.401<br> 86 O 1 6.000 5.563 0.437<br> 87 O 1 6.000 5.569 0.431<br> 88 O 1 6.000 5.511 0.489<br> 89 O 1 6.000 5.551 0.449<br> 90 O 1 6.000 5.591 0.409<br> 91 O 1 6.000 5.537 0.463<br> 92 O 1 6.000 5.508 0.492<br> 93 O 1 6.000 5.880 0.120<br> 94 O 1 6.000 5.540 0.460<br> 95 O 1 6.000 5.623 0.377<br> 96 O 1 6.000 5.575 0.425<br> 97 O 1 6.000 5.514 0.486<br> 98 O 1 6.000 5.534 0.466<br> 99 O 1 6.000 5.534 0.466<br> 100 O 1 6.000 5.627 0.373<br> 101 O 1 6.000 5.586 0.414<br> 102 O 1 6.000 5.553 0.447<br> 103 O 1 6.000 5.573 0.427<br> 104 O 1 6.000 5.575 0.425<br> 105 O 1 6.000 5.515 0.485<br> 106 O 1 6.000 5.526 0.474<br> 107 O 1 6.000 5.536 0.464<br> 108 O 1 6.000 5.772 0.228<br> 109 O 1 6.000 5.593 0.407<br> 110 O 1 6.000 5.546 0.454<br> 111 O 1 6.000 5.572 0.428<br> 112 O 1 6.000 5.667 0.333<br> 113 O 1 6.000 5.590 0.410<br> 114 O 1 6.000 5.574 0.426<br> 115 O 1 6.000 5.782 0.218<br> 116 O 1 6.000 5.537 0.463<br> 117 O 1 6.000 5.550 0.450<br> 118 O 1 6.000 5.508 0.492<br> 119 O 1 6.000 5.569 0.431<br> 120 O 1 6.000 5.584 0.416<br> 121 O 1 6.000 5.521 0.479<br> 122 O 1 6.000 5.540 0.460<br> 123 O 1 6.000 5.541 0.459<br> 124 O 1 6.000 5.544 0.456<br> 125 O 1 6.000 5.565 0.435<br> 126 O 1 6.000 5.570 0.430<br> 127 O 1 6.000 5.697 0.303<br> 128 Pt 2 18.000 17.978 0.022<br> 129 Pt 2 18.000 18.312 -0.312<br> 130 Pt 2 18.000 18.443 -0.443<br> 131 Pt 2 18.000 18.479 -0.479<br> 132 Pt 2 18.000 18.211 -0.211<br> 133 Pt 2 18.000 18.065 -0.065<br> 134 Pt 2 18.000 18.389 -0.389<br> 135 Pt 2 18.000 18.155 -0.155<br> 136 Pt 2 18.000 18.355 -0.355<br> 137 Pt 2 18.000 18.421 -0.421<br> 138 Pt 2 18.000 18.156 -0.156<br> 139 Pt 2 18.000 18.220 -0.220<br> 140 Ti 3 12.000 12.504 -0.504<br> 141 Ti 3 12.000 12.932 -0.932<br> 142 Ti 3 12.000 12.902 -0.902<br> 143 Ti 3 12.000 13.080 -1.080<br> 144 Ti 3 12.000 12.473 -0.473<br> 145 Ti 3 12.000 12.928 -0.928<br> 146 Ti 3 12.000 12.904 -0.904<br> 147 Ti 3 12.000 13.083 -1.083<br> 148 Ti 3 12.000 13.130 -1.130<br> 149 Ti 3 12.000 12.908 -0.908<br> 150 Ti 3 12.000 12.929 -0.929<br> 151 Ti 3 12.000 12.565 -0.565<br> 152 Ti 3 12.000 12.523 -0.523<br> 153 Ti 3 12.000 12.930 -0.930<br> 154 Ti 3 12.000 13.050 -1.050<br> 155 Ti 3 12.000 12.904 -0.904<br> 156 Ti 3 12.000 12.937 -0.937<br> 157 Ti 3 12.000 12.309 -0.309<br> 158 Ti 3 12.000 12.905 -0.905<br> 159 Ti 3 12.000 13.081 -1.081<br> 160 Ti 3 12.000 12.534 -0.534<br> 161 Ti 3 12.000 12.933 -0.933<br> 162 Ti 3 12.000 12.896 -0.896<br> 163 Ti 3 12.000 13.054 -1.054<br> 164 Ti 3 12.000 13.117 -1.117<br> 165 Ti 3 12.000 12.911 -0.911<br> 166 Ti 3 12.000 12.922 -0.922<br> 167 Ti 3 12.000 12.560 -0.560<br> 168 Ti 3 12.000 12.493 -0.493<br> 169 Ti 3 12.000 12.927 -0.927<br> 170 Ti 3 12.000 12.904 -0.904<br> 171 Ti 3 12.000 13.064 -1.064<br> 172 Ti 3 12.000 13.120 -1.120<br> 173 Ti 3 12.000 12.911 -0.911<br> 174 Ti 3 12.000 12.929 -0.929<br> 175 Ti 3 12.000 12.376 -0.376<br> 176 Ti 3 12.000 12.911 -0.911<br> 177 Ti 3 12.000 13.106 -1.106<br> 178 Ti 3 12.000 12.421 -0.421<br> 179 Ti 3 12.000 12.936 -0.936<br> 180 Ti 3 12.000 12.927 -0.927<br> 181 Ti 3 12.000 12.434 -0.434<br> 182 Ti 3 12.000 13.059 -1.059<br> 183 Ti 3 12.000 12.901 -0.901<br> 184 Ti 3 12.000 11.777 0.223<br> 185 Ti 3 12.000 12.933 -0.933<br> 186 Ti 3 12.000 12.891 -0.891<br> 187 Ti 3 12.000 13.010 -1.010<br> 188 Ti 3 12.000 13.086 -1.086<br> 189 Ti 3 12.000 12.907 -0.907<br> 190 Ti 3 12.000 12.910 -0.910<br> 191 Ti 3 12.000 12.380 -0.380<br> 192 Ti 3 12.000 12.910 -0.910<br> 193 Ti 3 12.000 13.029 -1.029<br> 194 Ti 3 12.000 12.927 -0.927<br> 195 Ti 3 12.000 12.546 -0.546<br> 196 Ti 3 12.000 13.116 -1.116<br> 197 Ti 3 12.000 12.909 -0.909<br> 198 Ti 3 12.000 11.567 0.433<br> 199 Ti 3 12.000 12.918 -0.918<br> 200 Ti 3 12.000 11.786 0.214<br> 201 Ti 3 12.000 12.904 -0.904<br> 202 Ti 3 12.000 12.904 -0.904<br> 203 Ti 3 12.000 12.785 -0.785<br><br> Total Charge 0.000<br> !-----------------------------------------------------------------------------!<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7204.624366069552707<br><br><br> -------------------------------------------------------------------------------<br> - -<br> - DBCSR STATISTICS -<br> - -<br> -------------------------------------------------------------------------------<br> COUNTER TOTAL BLAS SMM ACC<br> flops 13 x 25 x 13 3743096500 0.0% 100.0% 0.0%<br> flops 26 x 25 x 13 4641145600 0.0% 100.0% 0.0%<br> flops 13 x 25 x 26 4641145600 0.0% 100.0% 0.0%<br> flops 26 x 25 x 26 5729100000 0.0% 100.0% 0.0%<br> flops 13 x 32 x 13 186855377280 0.0% 100.0% 0.0%<br> flops 26 x 32 x 13 231685988352 0.0% 100.0% 0.0%<br> flops 13 x 32 x 26 231685988352 0.0% 100.0% 0.0%<br> flops 26 x 32 x 26 285996672000 0.0% 100.0% 0.0%<br> flops 13 x 13 x 57 1293425607240 0.0% 100.0% 0.0%<br> flops 26 x 13 x 57 1589221360272 0.0% 100.0% 0.0%<br> flops 13 x 26 x 57 1590495112596 0.0% 100.0% 0.0%<br> flops 26 x 26 x 57 1989238235712 0.0% 100.0% 0.0%<br> flops 13 x 13 x 64 27593079621120 0.0% 100.0% 0.0%<br> flops 26 x 13 x 64 33903389019136 0.0% 100.0% 0.0%<br> flops 13 x 26 x 64 33930562402048 0.0% 100.0% 0.0%<br> flops 26 x 26 x 64 42437082361856 0.0% 100.0% 0.0%<br> flops inhomo. stacks 0 0.0% 0.0% 0.0%<br> flops total 145.281472E+12 0.0% 100.0% 0.0%<br> flops max/rank 3.901350E+12 0.0% 100.0% 0.0%<br> matmuls inhomo. stacks 0 0.0% 0.0% 0.0%<br> matmuls total 3555856660 0.0% 100.0% 0.0%<br> number of processed stacks 28956800 0.0% 100.0% 0.0%<br> average stack size 0.0 122.8 0.0<br> marketing flops 215.450693E+12<br> -------------------------------------------------------------------------------<br> # multiplications 9046<br> max memory usage/rank 3.095101E+09<br> # max total images/rank 5<br> # max 3D layers 1<br> # MPI messages exchanged 22795920<br> MPI messages size (bytes):<br> total size 6.049683E+12<br> min size 160.056000E+03<br> max size 1.391208E+06<br> average size 265.384469E+03<br> MPI breakdown and total messages size (bytes):<br> size <= 128 0 0<br> 128 < size <= 8192 0 0<br> 8192 < size <= 32768 0 0<br> 32768 < size <= 131072 0 0<br> 131072 < size <= 4194304 22795920 6031471129632<br> 4194304 < size <= 16777216 0 0<br> 16777216 < size 0 0<br> -------------------------------------------------------------------------------<br><br> *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of ***<br> *** MPI ranks might lead to poor performance. ***<br> *** Used ranks: 40 ***<br> *** Suggested: 36 81 ***<br><br> -------------------------------------------------------------------------------<br><br> MEMORY| Estimated peak process memory [MiB] 2986<br><br> -------------------------------------------------------------------------------<br> ---- MULTIGRID INFO ----<br> -------------------------------------------------------------------------------<br> count for grid 1: 1075567 cutoff [a.u.] 500.00<br> count for grid 2: 1613639 cutoff [a.u.] 166.67<br> </div>...</blockquote></div></div>
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