[CP2K-user] [CP2K:12246] Re: SCF run NOT converged with geometry optimization
Wei Zhang
weizhan... at gmail.com
Tue Sep 24 02:20:20 UTC 2019
Hi Travis,
Thank You very much for your advice and I will try as you suggested.
Sincerely
Wei
Travis <polla... at gmail.com> 于2019年9月21日周六 上午7:36写道：
> Hi,
>
> 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.
>
> -T
>
>
> On Wednesday, September 18, 2019 at 12:56:57 PM UTC-4, Wei Zhang wrote:
>>
>> [image: capture(11).png]
>> Hi All,
>>
>> 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
>>
>> ...
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