[image: capture(11).png]
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
-------------------------------------------------------------------------------
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