1***********************************************************
2***********************************************************
3
4  This calculation was performed by OpenMX Ver. 3.7.33
5  using 16 MPI processes and 1 OpenMP threads.
6
7  Mon Mar 28 15:30:24 2016
8
9***********************************************************
10***********************************************************
11
12#
13#      File Name
14#
15
16System.CurrrentDirectory         ./    # default=./
17System.Name                     d-H2O_RF
18level.of.stdout                   1    # default=1 (1-3)
19level.of.fileout                  0    # default=1 (1-3)
20
21#
22# Definition of Atomic Species
23#
24
25Species.Number       2
26<Definition.of.Atomic.Species
27 H   H7.0-s2p1     H_PBE13
28 O   O7.0-s2p2d1   O_PBE13
29Definition.of.Atomic.Species>
30
31#
32# Atoms
33#
34
35Atoms.Number         6
36Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
37<Atoms.SpeciesAndCoordinates           # Unit=Ang.
38 1  O  0.000  0.000  0.000  3.0 3.0
39 2  H  0.757  0.586  0.000  0.5 0.5
40 3  H -0.757  0.586  0.000  0.5 0.5
41 4  O  0.000  5.000  0.000  3.0 3.0
42 5  H  0.000  5.586  0.757  0.5 0.5
43 6  H  0.000  5.586 -0.757  0.5 0.5
44Atoms.SpeciesAndCoordinates>
45Atoms.UnitVectors.Unit             Ang #  Ang|AU
46#<Atoms.UnitVectors
47#   8.0   0.0   0.0
48#   0.0   8.0   0.0
49#   0.0   0.0   8.0
50#Atoms.UnitVectors>
51
52#
53# SCF or Electronic System
54#
55
56scf.XcType                 GGA-PBE     # LDA|LSDA-CA|LSDA-PW
57scf.SpinPolarization        off        # on|off|nc
58scf.ElectronicTemperature  100.0       # default=300 (K)
59scf.energycutoff           180.0       # default=150 (Ry)
60scf.maxIter                 60         # default=40
61scf.EigenvalueSolver     cluster       # Recursion|Cluster|Band
62scf.Kgrid                  4 4 4       # means 4x4x4
63scf.Mixing.Type           rmm-diis     # Simple|Rmm-Diis|Gr-Pulay
64scf.Init.Mixing.Weight     0.10        # default=0.30
65scf.Min.Mixing.Weight      0.001       # default=0.001
66scf.Max.Mixing.Weight      0.400       # default=0.40
67scf.Mixing.History          7          # default=5
68scf.Mixing.StartPulay      10          # default=6
69scf.criterion             1.0e-8       # default=1.0e-6 (Hartree)
70
71#
72# MD or Geometry Optimization
73#
74
75MD.Type                     RF         # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
76MD.Opt.DIIS.History          3         # default=3
77MD.Opt.StartDIIS            12         # default=5
78MD.Opt.EveryDIIS           10000       # default=10
79MD.maxIter                  200        # default=1xsx
80MD.TimeStep                1.0         # default=0.5 (fs)
81MD.Opt.criterion          1.0e-4       # default=1.0e-4 (Hartree/bohr)
82
83
84***********************************************************
85***********************************************************
86
87  Required cutoff energy (Ryd) for 3D-grids = 180.0000
88      Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010
89  Num. of grids of a-, b-, and c-axes = 80, 120, 80
90
91  Num.Grid1.    80
92  Num.Grid2.   120
93  Num.Grid3.    80
94
95
96  Cell_Volume =   9860.489190752132 (Bohr^3)
97  GridVol     =      0.012839178634 (Bohr^3)
98  Cell vectors (bohr) of the grid cell (gtv)
99    gtv_a =  0.234159840592,  0.000000000000,  0.000000000000
100    gtv_b =  0.000000000000,  0.234159840592,  0.000000000000
101    gtv_c =  0.000000000000,  0.000000000000,  0.234159840592
102    |gtv_a| =  0.234159840592
103    |gtv_b| =  0.234159840592
104    |gtv_c| =  0.234159840592
105
106***********************************************************
107***********************************************************
108
109
110***********************************************************
111***********************************************************
112                  SCF history at MD= 1
113***********************************************************
114***********************************************************
115
116   SCF=   1  NormRD=  1.000000000000  Uele= -10.715163052360
117   SCF=   2  NormRD=  1.864285527445  Uele= -10.582197072334
118   SCF=   3  NormRD=  1.772020507980  Uele= -9.301252503417
119   SCF=   4  NormRD=  0.815622728981  Uele= -8.587375618065
120   SCF=   5  NormRD=  0.254266903914  Uele= -8.359846314921
121   SCF=   6  NormRD=  0.035707839514  Uele= -8.123527078300
122   SCF=   7  NormRD=  0.045120836498  Uele= -7.992611661461
123   SCF=   8  NormRD=  0.028393703641  Uele= -8.051024911193
124   SCF=   9  NormRD=  0.015270073265  Uele= -8.112691530344
125   SCF=  10  NormRD=  0.011671193927  Uele= -8.147977962476
126   SCF=  11  NormRD=  0.008459623653  Uele= -8.154793304849
127   SCF=  12  NormRD=  0.006414107987  Uele= -8.142065797513
128   SCF=  13  NormRD=  0.000182054814  Uele= -8.160299983188
129   SCF=  14  NormRD=  0.000020871978  Uele= -8.160170118031
130   SCF=  15  NormRD=  0.000002517078  Uele= -8.160109208573
131   SCF=  16  NormRD=  0.000002097023  Uele= -8.160111018421
132   SCF=  17  NormRD=  0.000000030454  Uele= -8.160112217565
133   SCF=  18  NormRD=  0.000000001542  Uele= -8.160112308080
134   SCF=  19  NormRD=  0.000000000356  Uele= -8.160112307016
135
136*******************************************************
137        Total energy (Hartree) at MD = 1
138*******************************************************
139
140  Uele.         -8.160112307016
141
142  Ukin.         25.837620655361
143  UH0.         -46.901086979187
144  UH1.           0.101859497978
145  Una.         -32.435347721682
146  Unl.           6.918729839072
147  Uxc0.         -4.599076856229
148  Uxc1.         -4.599076856229
149  Ucore.        20.734095958843
150  Uhub.          0.000000000000
151  Ucs.           0.000000000000
152  Uzs.           0.000000000000
153  Uzo.           0.000000000000
154  Uef.           0.000000000000
155  UvdW           0.000000000000
156  Utot.        -34.942282462073
157
158  Note:
159
160  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
161
162  Uene:   band energy
163  Ukin:   kinetic energy
164  UH0:    electric part of screened Coulomb energy
165  UH1:    difference electron-electron Coulomb energy
166  Una:    neutral atom potential energy
167  Unl:    non-local potential energy
168  Uxc0:   exchange-correlation energy for alpha spin
169  Uxc1:   exchange-correlation energy for beta spin
170  Ucore:  core-core Coulomb energy
171  Uhub:   LDA+U energy
172  Ucs:    constraint energy for spin orientation
173  Uzs:    Zeeman term for spin magnetic moment
174  Uzo:    Zeeman term for orbital magnetic moment
175  Uef:    electric energy by electric field
176  UvdW:   semi-empirical vdW energy
177
178  (see also PRB 72, 045121(2005) for the energy contributions)
179
180
181
182  Chemical potential (Hartree)      -0.234375000000
183
184***********************************************************
185***********************************************************
186                  SCF history at MD= 2
187***********************************************************
188***********************************************************
189
190   SCF=   1  NormRD=  1.000000000000  Uele= -8.041849419537
191   SCF=   2  NormRD=  0.036220443493  Uele= -8.218501655883
192   SCF=   3  NormRD=  0.008765101770  Uele= -8.094915222979
193   SCF=   4  NormRD=  0.001914814584  Uele= -8.112674525016
194   SCF=   5  NormRD=  0.001952516902  Uele= -8.102016502712
195   SCF=   6  NormRD=  0.000090366531  Uele= -8.108445813634
196   SCF=   7  NormRD=  0.000015046662  Uele= -8.108226603617
197   SCF=   8  NormRD=  0.000006911343  Uele= -8.108208789789
198   SCF=   9  NormRD=  0.000000176048  Uele= -8.108196746716
199   SCF=  10  NormRD=  0.000000007191  Uele= -8.108196289559
200   SCF=  11  NormRD=  0.000000002730  Uele= -8.108196299850
201   SCF=  12  NormRD=  0.000000000147  Uele= -8.108196303646
202
203*******************************************************
204        Total energy (Hartree) at MD = 2
205*******************************************************
206
207  Uele.         -8.108196303646
208
209  Ukin.         25.710181712096
210  UH0.         -46.799275036890
211  UH1.           0.098545520963
212  Una.         -32.206380932781
213  Unl.           6.905329190024
214  Uxc0.         -4.584408664269
215  Uxc1.         -4.584408664269
216  Ucore.        20.517474311444
217  Uhub.          0.000000000000
218  Ucs.           0.000000000000
219  Uzs.           0.000000000000
220  Uzo.           0.000000000000
221  Uef.           0.000000000000
222  UvdW           0.000000000000
223  Utot.        -34.942942563681
224
225  Note:
226
227  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
228
229  Uene:   band energy
230  Ukin:   kinetic energy
231  UH0:    electric part of screened Coulomb energy
232  UH1:    difference electron-electron Coulomb energy
233  Una:    neutral atom potential energy
234  Unl:    non-local potential energy
235  Uxc0:   exchange-correlation energy for alpha spin
236  Uxc1:   exchange-correlation energy for beta spin
237  Ucore:  core-core Coulomb energy
238  Uhub:   LDA+U energy
239  Ucs:    constraint energy for spin orientation
240  Uzs:    Zeeman term for spin magnetic moment
241  Uzo:    Zeeman term for orbital magnetic moment
242  Uef:    electric energy by electric field
243  UvdW:   semi-empirical vdW energy
244
245  (see also PRB 72, 045121(2005) for the energy contributions)
246
247
248
249  Chemical potential (Hartree)      -0.234375000000
250
251***********************************************************
252***********************************************************
253                  SCF history at MD= 3
254***********************************************************
255***********************************************************
256
257   SCF=   1  NormRD=  1.000000000000  Uele= -8.125825277062
258   SCF=   2  NormRD=  0.005404602677  Uele= -8.099450468687
259   SCF=   3  NormRD=  0.001323296168  Uele= -8.117869686117
260   SCF=   4  NormRD=  0.000298928579  Uele= -8.115164956045
261   SCF=   5  NormRD=  0.000289032815  Uele= -8.116732357026
262   SCF=   6  NormRD=  0.000018318283  Uele= -8.115768714434
263   SCF=   7  NormRD=  0.000002930516  Uele= -8.115816175802
264   SCF=   8  NormRD=  0.000000870122  Uele= -8.115819170753
265   SCF=   9  NormRD=  0.000000014160  Uele= -8.115821059398
266   SCF=  10  NormRD=  0.000000001720  Uele= -8.115821094710
267   SCF=  11  NormRD=  0.000000000356  Uele= -8.115821094450
268
269*******************************************************
270        Total energy (Hartree) at MD = 3
271*******************************************************
272
273  Uele.         -8.115821094450
274
275  Ukin.         25.728918052732
276  UH0.         -46.814562437441
277  UH1.           0.099023565525
278  Una.         -32.239889040263
279  Unl.           6.907201509512
280  Uxc0.         -4.586572736956
281  Uxc1.         -4.586572736956
282  Ucore.        20.549495430389
283  Uhub.          0.000000000000
284  Ucs.           0.000000000000
285  Uzs.           0.000000000000
286  Uzo.           0.000000000000
287  Uef.           0.000000000000
288  UvdW           0.000000000000
289  Utot.        -34.942958393457
290
291  Note:
292
293  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
294
295  Uene:   band energy
296  Ukin:   kinetic energy
297  UH0:    electric part of screened Coulomb energy
298  UH1:    difference electron-electron Coulomb energy
299  Una:    neutral atom potential energy
300  Unl:    non-local potential energy
301  Uxc0:   exchange-correlation energy for alpha spin
302  Uxc1:   exchange-correlation energy for beta spin
303  Ucore:  core-core Coulomb energy
304  Uhub:   LDA+U energy
305  Ucs:    constraint energy for spin orientation
306  Uzs:    Zeeman term for spin magnetic moment
307  Uzo:    Zeeman term for orbital magnetic moment
308  Uef:    electric energy by electric field
309  UvdW:   semi-empirical vdW energy
310
311  (see also PRB 72, 045121(2005) for the energy contributions)
312
313
314
315  Chemical potential (Hartree)      -0.234375000000
316
317***********************************************************
318***********************************************************
319                  SCF history at MD= 4
320***********************************************************
321***********************************************************
322
323   SCF=   1  NormRD=  1.000000000000  Uele= -8.115012260848
324   SCF=   2  NormRD=  0.000247602619  Uele= -8.114937126925
325   SCF=   3  NormRD=  0.000065291134  Uele= -8.114953587436
326   SCF=   4  NormRD=  0.000015140455  Uele= -8.114961737233
327   SCF=   5  NormRD=  0.000015596973  Uele= -8.114968412303
328   SCF=   6  NormRD=  0.000000885858  Uele= -8.114966272278
329   SCF=   7  NormRD=  0.000000084147  Uele= -8.114966109600
330   SCF=   8  NormRD=  0.000000043737  Uele= -8.114966363725
331   SCF=   9  NormRD=  0.000000002757  Uele= -8.114966250298
332   SCF=  10  NormRD=  0.000000000461  Uele= -8.114966247701
333
334*******************************************************
335        Total energy (Hartree) at MD = 4
336*******************************************************
337
338  Uele.         -8.114966247701
339
340  Ukin.         25.726802980308
341  UH0.         -46.813129032863
342  UH1.           0.098969327372
343  Una.         -32.236091899152
344  Unl.           6.906983053470
345  Uxc0.         -4.586328018122
346  Uxc1.         -4.586328018122
347  Ucore.        20.546162179222
348  Uhub.          0.000000000000
349  Ucs.           0.000000000000
350  Uzs.           0.000000000000
351  Uzo.           0.000000000000
352  Uef.           0.000000000000
353  UvdW           0.000000000000
354  Utot.        -34.942959427886
355
356  Note:
357
358  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
359
360  Uene:   band energy
361  Ukin:   kinetic energy
362  UH0:    electric part of screened Coulomb energy
363  UH1:    difference electron-electron Coulomb energy
364  Una:    neutral atom potential energy
365  Unl:    non-local potential energy
366  Uxc0:   exchange-correlation energy for alpha spin
367  Uxc1:   exchange-correlation energy for beta spin
368  Ucore:  core-core Coulomb energy
369  Uhub:   LDA+U energy
370  Ucs:    constraint energy for spin orientation
371  Uzs:    Zeeman term for spin magnetic moment
372  Uzo:    Zeeman term for orbital magnetic moment
373  Uef:    electric energy by electric field
374  UvdW:   semi-empirical vdW energy
375
376  (see also PRB 72, 045121(2005) for the energy contributions)
377
378
379
380  Chemical potential (Hartree)      -0.234375000000
381
382***********************************************************
383***********************************************************
384                  SCF history at MD= 5
385***********************************************************
386***********************************************************
387
388   SCF=   1  NormRD=  1.000000000000  Uele= -8.115078314673
389   SCF=   2  NormRD=  0.000028839448  Uele= -8.115061351521
390   SCF=   3  NormRD=  0.000009048860  Uele= -8.115067217584
391   SCF=   4  NormRD=  0.000002534443  Uele= -8.115067682984
392   SCF=   5  NormRD=  0.000002814284  Uele= -8.115068988590
393   SCF=   6  NormRD=  0.000000185367  Uele= -8.115068466179
394   SCF=   7  NormRD=  0.000000018320  Uele= -8.115068448306
395   SCF=   8  NormRD=  0.000000011035  Uele= -8.115068505764
396   SCF=   9  NormRD=  0.000000000647  Uele= -8.115068476311
397   SCF=  10  NormRD=  0.000000000106  Uele= -8.115068475917
398
399*******************************************************
400        Total energy (Hartree) at MD = 5
401*******************************************************
402
403  Uele.         -8.115068475917
404
405  Ukin.         25.727044642780
406  UH0.         -46.813619544875
407  UH1.           0.098975399829
408  Una.         -32.236516021401
409  Unl.           6.907003964828
410  Uxc0.         -4.586355563960
411  Uxc1.         -4.586355563960
412  Ucore.        20.546862591221
413  Uhub.          0.000000000000
414  Ucs.           0.000000000000
415  Uzs.           0.000000000000
416  Uzo.           0.000000000000
417  Uef.           0.000000000000
418  UvdW           0.000000000000
419  Utot.        -34.942960095538
420
421  Note:
422
423  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
424
425  Uene:   band energy
426  Ukin:   kinetic energy
427  UH0:    electric part of screened Coulomb energy
428  UH1:    difference electron-electron Coulomb energy
429  Una:    neutral atom potential energy
430  Unl:    non-local potential energy
431  Uxc0:   exchange-correlation energy for alpha spin
432  Uxc1:   exchange-correlation energy for beta spin
433  Ucore:  core-core Coulomb energy
434  Uhub:   LDA+U energy
435  Ucs:    constraint energy for spin orientation
436  Uzs:    Zeeman term for spin magnetic moment
437  Uzo:    Zeeman term for orbital magnetic moment
438  Uef:    electric energy by electric field
439  UvdW:   semi-empirical vdW energy
440
441  (see also PRB 72, 045121(2005) for the energy contributions)
442
443
444
445  Chemical potential (Hartree)      -0.234375000000
446
447***********************************************************
448***********************************************************
449                  SCF history at MD= 6
450***********************************************************
451***********************************************************
452
453   SCF=   1  NormRD=  1.000000000000  Uele= -8.115018906451
454   SCF=   2  NormRD=  0.000016435858  Uele= -8.115059725700
455   SCF=   3  NormRD=  0.000005994792  Uele= -8.115024774314
456   SCF=   4  NormRD=  0.000002500867  Uele= -8.115031111829
457   SCF=   5  NormRD=  0.000002592836  Uele= -8.115023630151
458   SCF=   6  NormRD=  0.000000138947  Uele= -8.115030777839
459   SCF=   7  NormRD=  0.000000011920  Uele= -8.115030512105
460   SCF=   8  NormRD=  0.000000011783  Uele= -8.115030494190
461   SCF=   9  NormRD=  0.000000001908  Uele= -8.115030498704
462
463*******************************************************
464        Total energy (Hartree) at MD = 6
465*******************************************************
466
467  Uele.         -8.115030498704
468
469  Ukin.         25.726925461587
470  UH0.         -46.814303947210
471  UH1.           0.098972104786
472  Una.         -32.236289364816
473  Unl.           6.906987263293
474  Uxc0.         -4.586341494005
475  Uxc1.         -4.586341494005
476  Ucore.        20.547429777971
477  Uhub.          0.000000000000
478  Ucs.           0.000000000000
479  Uzs.           0.000000000000
480  Uzo.           0.000000000000
481  Uef.           0.000000000000
482  UvdW           0.000000000000
483  Utot.        -34.942961692400
484
485  Note:
486
487  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
488
489  Uene:   band energy
490  Ukin:   kinetic energy
491  UH0:    electric part of screened Coulomb energy
492  UH1:    difference electron-electron Coulomb energy
493  Una:    neutral atom potential energy
494  Unl:    non-local potential energy
495  Uxc0:   exchange-correlation energy for alpha spin
496  Uxc1:   exchange-correlation energy for beta spin
497  Ucore:  core-core Coulomb energy
498  Uhub:   LDA+U energy
499  Ucs:    constraint energy for spin orientation
500  Uzs:    Zeeman term for spin magnetic moment
501  Uzo:    Zeeman term for orbital magnetic moment
502  Uef:    electric energy by electric field
503  UvdW:   semi-empirical vdW energy
504
505  (see also PRB 72, 045121(2005) for the energy contributions)
506
507
508
509  Chemical potential (Hartree)      -0.234375000000
510
511***********************************************************
512***********************************************************
513                  SCF history at MD= 7
514***********************************************************
515***********************************************************
516
517   SCF=   1  NormRD=  1.000000000000  Uele= -8.115458331850
518   SCF=   2  NormRD=  0.000167683722  Uele= -8.114681892488
519   SCF=   3  NormRD=  0.000045162469  Uele= -8.115204963487
520   SCF=   4  NormRD=  0.000011615855  Uele= -8.115131538540
521   SCF=   5  NormRD=  0.000012063001  Uele= -8.115185705840
522   SCF=   6  NormRD=  0.000000770921  Uele= -8.115149864665
523   SCF=   7  NormRD=  0.000000219056  Uele= -8.115151311548
524   SCF=   8  NormRD=  0.000000049780  Uele= -8.115151675197
525   SCF=   9  NormRD=  0.000000002319  Uele= -8.115151731511
526   SCF=  10  NormRD=  0.000000000867  Uele= -8.115151728344
527
528*******************************************************
529        Total energy (Hartree) at MD = 7
530*******************************************************
531
532  Uele.         -8.115151728344
533
534  Ukin.         25.727236436481
535  UH0.         -46.815478896272
536  UH1.           0.098979956075
537  Una.         -32.236829622838
538  Unl.           6.907012717792
539  Uxc0.         -4.586376950973
540  Uxc1.         -4.586376950973
541  Ucore.        20.548870011531
542  Uhub.          0.000000000000
543  Ucs.           0.000000000000
544  Uzs.           0.000000000000
545  Uzo.           0.000000000000
546  Uef.           0.000000000000
547  UvdW           0.000000000000
548  Utot.        -34.942963299178
549
550  Note:
551
552  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
553
554  Uene:   band energy
555  Ukin:   kinetic energy
556  UH0:    electric part of screened Coulomb energy
557  UH1:    difference electron-electron Coulomb energy
558  Una:    neutral atom potential energy
559  Unl:    non-local potential energy
560  Uxc0:   exchange-correlation energy for alpha spin
561  Uxc1:   exchange-correlation energy for beta spin
562  Ucore:  core-core Coulomb energy
563  Uhub:   LDA+U energy
564  Ucs:    constraint energy for spin orientation
565  Uzs:    Zeeman term for spin magnetic moment
566  Uzo:    Zeeman term for orbital magnetic moment
567  Uef:    electric energy by electric field
568  UvdW:   semi-empirical vdW energy
569
570  (see also PRB 72, 045121(2005) for the energy contributions)
571
572
573
574  Chemical potential (Hartree)      -0.234375000000
575
576***********************************************************
577***********************************************************
578                  SCF history at MD= 8
579***********************************************************
580***********************************************************
581
582   SCF=   1  NormRD=  1.000000000000  Uele= -8.114715317995
583   SCF=   2  NormRD=  0.000196537175  Uele= -8.115631641589
584   SCF=   3  NormRD=  0.000045729380  Uele= -8.114982495267
585   SCF=   4  NormRD=  0.000009501631  Uele= -8.115078952646
586   SCF=   5  NormRD=  0.000008818511  Uele= -8.115029421207
587   SCF=   6  NormRD=  0.000000493411  Uele= -8.115057813343
588   SCF=   7  NormRD=  0.000000146268  Uele= -8.115056758377
589   SCF=   8  NormRD=  0.000000026178  Uele= -8.115056585269
590   SCF=   9  NormRD=  0.000000002024  Uele= -8.115056522182
591   SCF=  10  NormRD=  0.000000000316  Uele= -8.115056520116
592
593*******************************************************
594        Total energy (Hartree) at MD = 8
595*******************************************************
596
597  Uele.         -8.115056520116
598
599  Ukin.         25.727074574812
600  UH0.         -46.816359954393
601  UH1.           0.098975955798
602  Una.         -32.236501942650
603  Unl.           6.906980348829
604  Uxc0.         -4.586356414371
605  Uxc1.         -4.586356414371
606  Ucore.        20.549578781776
607  Uhub.          0.000000000000
608  Ucs.           0.000000000000
609  Uzs.           0.000000000000
610  Uzo.           0.000000000000
611  Uef.           0.000000000000
612  UvdW           0.000000000000
613  Utot.        -34.942965064570
614
615  Note:
616
617  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
618
619  Uene:   band energy
620  Ukin:   kinetic energy
621  UH0:    electric part of screened Coulomb energy
622  UH1:    difference electron-electron Coulomb energy
623  Una:    neutral atom potential energy
624  Unl:    non-local potential energy
625  Uxc0:   exchange-correlation energy for alpha spin
626  Uxc1:   exchange-correlation energy for beta spin
627  Ucore:  core-core Coulomb energy
628  Uhub:   LDA+U energy
629  Ucs:    constraint energy for spin orientation
630  Uzs:    Zeeman term for spin magnetic moment
631  Uzo:    Zeeman term for orbital magnetic moment
632  Uef:    electric energy by electric field
633  UvdW:   semi-empirical vdW energy
634
635  (see also PRB 72, 045121(2005) for the energy contributions)
636
637
638
639  Chemical potential (Hartree)      -0.234375000000
640
641***********************************************************
642***********************************************************
643                  SCF history at MD= 9
644***********************************************************
645***********************************************************
646
647   SCF=   1  NormRD=  1.000000000000  Uele= -8.115747238740
648   SCF=   2  NormRD=  0.000234126088  Uele= -8.114610661941
649   SCF=   3  NormRD=  0.000057714924  Uele= -8.115392353462
650   SCF=   4  NormRD=  0.000013210118  Uele= -8.115279265209
651   SCF=   5  NormRD=  0.000012899870  Uele= -8.115347587823
652   SCF=   6  NormRD=  0.000000817714  Uele= -8.115305506138
653   SCF=   7  NormRD=  0.000000157783  Uele= -8.115307459145
654   SCF=   8  NormRD=  0.000000045975  Uele= -8.115307669555
655   SCF=   9  NormRD=  0.000000002325  Uele= -8.115307748726
656   SCF=  10  NormRD=  0.000000000490  Uele= -8.115307750431
657
658*******************************************************
659        Total energy (Hartree) at MD = 9
660*******************************************************
661
662  Uele.         -8.115307750431
663
664  Ukin.         25.727807475150
665  UH0.         -46.818074874485
666  UH1.           0.098995026781
667  Una.         -32.237762213284
668  Unl.           6.907031910056
669  Uxc0.         -4.586438611091
670  Uxc1.         -4.586438611091
671  Ucore.        20.551912284788
672  Uhub.          0.000000000000
673  Ucs.           0.000000000000
674  Uzs.           0.000000000000
675  Uzo.           0.000000000000
676  Uef.           0.000000000000
677  UvdW           0.000000000000
678  Utot.        -34.942967613175
679
680  Note:
681
682  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
683
684  Uene:   band energy
685  Ukin:   kinetic energy
686  UH0:    electric part of screened Coulomb energy
687  UH1:    difference electron-electron Coulomb energy
688  Una:    neutral atom potential energy
689  Unl:    non-local potential energy
690  Uxc0:   exchange-correlation energy for alpha spin
691  Uxc1:   exchange-correlation energy for beta spin
692  Ucore:  core-core Coulomb energy
693  Uhub:   LDA+U energy
694  Ucs:    constraint energy for spin orientation
695  Uzs:    Zeeman term for spin magnetic moment
696  Uzo:    Zeeman term for orbital magnetic moment
697  Uef:    electric energy by electric field
698  UvdW:   semi-empirical vdW energy
699
700  (see also PRB 72, 045121(2005) for the energy contributions)
701
702
703
704  Chemical potential (Hartree)      -0.234375000000
705
706***********************************************************
707***********************************************************
708                  SCF history at MD=10
709***********************************************************
710***********************************************************
711
712   SCF=   1  NormRD=  1.000000000000  Uele= -8.113946775496
713   SCF=   2  NormRD=  0.000205245844  Uele= -8.114855977498
714   SCF=   3  NormRD=  0.000046271318  Uele= -8.114189526291
715   SCF=   4  NormRD=  0.000009460223  Uele= -8.114291460223
716   SCF=   5  NormRD=  0.000008252672  Uele= -8.114244896635
717   SCF=   6  NormRD=  0.000000482649  Uele= -8.114270901980
718   SCF=   7  NormRD=  0.000000168573  Uele= -8.114269925434
719   SCF=   8  NormRD=  0.000000044474  Uele= -8.114269706075
720   SCF=   9  NormRD=  0.000000006374  Uele= -8.114269707835
721
722*******************************************************
723        Total energy (Hartree) at MD =10
724*******************************************************
725
726  Uele.         -8.114269707835
727
728  Ukin.         25.725547926734
729  UH0.         -46.819079774364
730  UH1.           0.098938052887
731  Una.         -32.233576468608
732  Unl.           6.906742132249
733  Uxc0.         -4.586170524537
734  Uxc1.         -4.586170524537
735  Ucore.        20.550795718330
736  Uhub.          0.000000000000
737  Ucs.           0.000000000000
738  Uzs.           0.000000000000
739  Uzo.           0.000000000000
740  Uef.           0.000000000000
741  UvdW           0.000000000000
742  Utot.        -34.942973461846
743
744  Note:
745
746  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
747
748  Uene:   band energy
749  Ukin:   kinetic energy
750  UH0:    electric part of screened Coulomb energy
751  UH1:    difference electron-electron Coulomb energy
752  Una:    neutral atom potential energy
753  Unl:    non-local potential energy
754  Uxc0:   exchange-correlation energy for alpha spin
755  Uxc1:   exchange-correlation energy for beta spin
756  Ucore:  core-core Coulomb energy
757  Uhub:   LDA+U energy
758  Ucs:    constraint energy for spin orientation
759  Uzs:    Zeeman term for spin magnetic moment
760  Uzo:    Zeeman term for orbital magnetic moment
761  Uef:    electric energy by electric field
762  UvdW:   semi-empirical vdW energy
763
764  (see also PRB 72, 045121(2005) for the energy contributions)
765
766
767
768  Chemical potential (Hartree)      -0.234375000000
769
770***********************************************************
771***********************************************************
772                  SCF history at MD=11
773***********************************************************
774***********************************************************
775
776   SCF=   1  NormRD=  1.000000000000  Uele= -8.127554023420
777   SCF=   2  NormRD=  0.003885052376  Uele= -8.107823016447
778   SCF=   3  NormRD=  0.001082966139  Uele= -8.121027870821
779   SCF=   4  NormRD=  0.000288129734  Uele= -8.119236339336
780   SCF=   5  NormRD=  0.000311333534  Uele= -8.120724651092
781   SCF=   6  NormRD=  0.000016817600  Uele= -8.119711299402
782   SCF=   7  NormRD=  0.000001613569  Uele= -8.119754595655
783   SCF=   8  NormRD=  0.000000283337  Uele= -8.119758975746
784   SCF=   9  NormRD=  0.000000130367  Uele= -8.119759076113
785   SCF=  10  NormRD=  0.000000011274  Uele= -8.119759098483
786   SCF=  11  NormRD=  0.000000001505  Uele= -8.119759065910
787   SCF=  12  NormRD=  0.000000000074  Uele= -8.119759068711
788
789*******************************************************
790        Total energy (Hartree) at MD =11
791*******************************************************
792
793  Uele.         -8.119759068711
794
795  Ukin.         25.739015665921
796  UH0.         -46.832946370788
797  UH1.           0.099282727532
798  Una.         -32.257717042256
799  Unl.           6.908126689346
800  Uxc0.         -4.587729188872
801  Uxc1.         -4.587729188872
802  Ucore.        20.576725995829
803  Uhub.          0.000000000000
804  Ucs.           0.000000000000
805  Uzs.           0.000000000000
806  Uzo.           0.000000000000
807  Uef.           0.000000000000
808  UvdW           0.000000000000
809  Utot.        -34.942970712160
810
811  Note:
812
813  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
814
815  Uene:   band energy
816  Ukin:   kinetic energy
817  UH0:    electric part of screened Coulomb energy
818  UH1:    difference electron-electron Coulomb energy
819  Una:    neutral atom potential energy
820  Unl:    non-local potential energy
821  Uxc0:   exchange-correlation energy for alpha spin
822  Uxc1:   exchange-correlation energy for beta spin
823  Ucore:  core-core Coulomb energy
824  Uhub:   LDA+U energy
825  Ucs:    constraint energy for spin orientation
826  Uzs:    Zeeman term for spin magnetic moment
827  Uzo:    Zeeman term for orbital magnetic moment
828  Uef:    electric energy by electric field
829  UvdW:   semi-empirical vdW energy
830
831  (see also PRB 72, 045121(2005) for the energy contributions)
832
833
834
835  Chemical potential (Hartree)      -0.234375000000
836
837***********************************************************
838***********************************************************
839                  SCF history at MD=12
840***********************************************************
841***********************************************************
842
843   SCF=   1  NormRD=  1.000000000000  Uele= -8.046918189902
844   SCF=   2  NormRD=  0.022918960370  Uele= -8.156515288615
845   SCF=   3  NormRD=  0.005565080767  Uele= -8.078551072371
846   SCF=   4  NormRD=  0.001162405348  Uele= -8.090556172384
847   SCF=   5  NormRD=  0.001114763737  Uele= -8.084147829559
848   SCF=   6  NormRD=  0.000057645625  Uele= -8.087821350604
849   SCF=   7  NormRD=  0.000008917846  Uele= -8.087684048710
850   SCF=   8  NormRD=  0.000003677140  Uele= -8.087667226718
851   SCF=   9  NormRD=  0.000000796206  Uele= -8.087664577062
852   SCF=  10  NormRD=  0.000000034239  Uele= -8.087662990979
853   SCF=  11  NormRD=  0.000000004377  Uele= -8.087662901846
854   SCF=  12  NormRD=  0.000000000389  Uele= -8.087662912999
855   SCF=  13  NormRD=  0.000000000056  Uele= -8.087662912698
856
857*******************************************************
858        Total energy (Hartree) at MD =12
859*******************************************************
860
861  Uele.         -8.087662912698
862
863  Ukin.         25.660248442858
864  UH0.         -46.771218409102
865  UH1.           0.097287260728
866  Una.         -32.116802462956
867  Unl.           6.900265029214
868  Uxc0.         -4.578599342066
869  Uxc1.         -4.578599342066
870  Ucore.        20.444685651619
871  Uhub.          0.000000000000
872  Ucs.           0.000000000000
873  Uzs.           0.000000000000
874  Uzo.           0.000000000000
875  Uef.           0.000000000000
876  UvdW           0.000000000000
877  Utot.        -34.942733171771
878
879  Note:
880
881  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
882
883  Uene:   band energy
884  Ukin:   kinetic energy
885  UH0:    electric part of screened Coulomb energy
886  UH1:    difference electron-electron Coulomb energy
887  Una:    neutral atom potential energy
888  Unl:    non-local potential energy
889  Uxc0:   exchange-correlation energy for alpha spin
890  Uxc1:   exchange-correlation energy for beta spin
891  Ucore:  core-core Coulomb energy
892  Uhub:   LDA+U energy
893  Ucs:    constraint energy for spin orientation
894  Uzs:    Zeeman term for spin magnetic moment
895  Uzo:    Zeeman term for orbital magnetic moment
896  Uef:    electric energy by electric field
897  UvdW:   semi-empirical vdW energy
898
899  (see also PRB 72, 045121(2005) for the energy contributions)
900
901
902
903  Chemical potential (Hartree)      -0.234375000000
904
905***********************************************************
906***********************************************************
907                  SCF history at MD=13
908***********************************************************
909***********************************************************
910
911   SCF=   1  NormRD=  1.000000000000  Uele= -8.110189647137
912   SCF=   2  NormRD=  0.000719191485  Uele= -8.108764422992
913   SCF=   3  NormRD=  0.000296926103  Uele= -8.108848969858
914   SCF=   4  NormRD=  0.000136163006  Uele= -8.108947289852
915   SCF=   5  NormRD=  0.000128502006  Uele= -8.108979540342
916   SCF=   6  NormRD=  0.000011513783  Uele= -8.108996177850
917   SCF=   7  NormRD=  0.000000581962  Uele= -8.108998623640
918   SCF=   8  NormRD=  0.000000306266  Uele= -8.108997511557
919   SCF=   9  NormRD=  0.000000170665  Uele= -8.108998741946
920   SCF=  10  NormRD=  0.000000023200  Uele= -8.108998312067
921   SCF=  11  NormRD=  0.000000000987  Uele= -8.108998259671
922   SCF=  12  NormRD=  0.000000000156  Uele= -8.108998258406
923
924*******************************************************
925        Total energy (Hartree) at MD =13
926*******************************************************
927
928  Uele.         -8.108998258406
929
930  Ukin.         25.719461055814
931  UH0.         -46.818963320200
932  UH1.           0.098807743822
933  Una.         -32.219120941799
934  Unl.           6.904407780817
935  Uxc0.         -4.585223313600
936  Uxc1.         -4.585223313600
937  Ucore.        20.542878218685
938  Uhub.          0.000000000000
939  Ucs.           0.000000000000
940  Uzs.           0.000000000000
941  Uzo.           0.000000000000
942  Uef.           0.000000000000
943  UvdW           0.000000000000
944  Utot.        -34.942976090061
945
946  Note:
947
948  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
949
950  Uene:   band energy
951  Ukin:   kinetic energy
952  UH0:    electric part of screened Coulomb energy
953  UH1:    difference electron-electron Coulomb energy
954  Una:    neutral atom potential energy
955  Unl:    non-local potential energy
956  Uxc0:   exchange-correlation energy for alpha spin
957  Uxc1:   exchange-correlation energy for beta spin
958  Ucore:  core-core Coulomb energy
959  Uhub:   LDA+U energy
960  Ucs:    constraint energy for spin orientation
961  Uzs:    Zeeman term for spin magnetic moment
962  Uzo:    Zeeman term for orbital magnetic moment
963  Uef:    electric energy by electric field
964  UvdW:   semi-empirical vdW energy
965
966  (see also PRB 72, 045121(2005) for the energy contributions)
967
968
969
970  Chemical potential (Hartree)      -0.234375000000
971
972***********************************************************
973***********************************************************
974                  SCF history at MD=14
975***********************************************************
976***********************************************************
977
978   SCF=   1  NormRD=  1.000000000000  Uele= -8.118145509278
979   SCF=   2  NormRD=  0.001810425788  Uele= -8.110278416418
980   SCF=   3  NormRD=  0.000623785061  Uele= -8.115597929040
981   SCF=   4  NormRD=  0.000197261959  Uele= -8.114940295178
982   SCF=   5  NormRD=  0.000223957064  Uele= -8.115806617104
983   SCF=   6  NormRD=  0.000010086365  Uele= -8.115158630157
984   SCF=   7  NormRD=  0.000001692524  Uele= -8.115181865425
985   SCF=   8  NormRD=  0.000001024415  Uele= -8.115184313170
986   SCF=   9  NormRD=  0.000000096236  Uele= -8.115183778495
987   SCF=  10  NormRD=  0.000000018516  Uele= -8.115183759530
988   SCF=  11  NormRD=  0.000000002350  Uele= -8.115183776881
989   SCF=  12  NormRD=  0.000000000459  Uele= -8.115183783199
990
991*******************************************************
992        Total energy (Hartree) at MD =14
993*******************************************************
994
995  Uele.         -8.115183783199
996
997  Ukin.         25.729378201063
998  UH0.         -46.835130343310
999  UH1.           0.099040359023
1000  Una.         -32.239669549042
1001  Unl.           6.906789622080
1002  Uxc0.         -4.586571960060
1003  Uxc1.         -4.586571960060
1004  Ucore.        20.569735420164
1005  Uhub.          0.000000000000
1006  Ucs.           0.000000000000
1007  Uzs.           0.000000000000
1008  Uzo.           0.000000000000
1009  Uef.           0.000000000000
1010  UvdW           0.000000000000
1011  Utot.        -34.943000210142
1012
1013  Note:
1014
1015  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1016
1017  Uene:   band energy
1018  Ukin:   kinetic energy
1019  UH0:    electric part of screened Coulomb energy
1020  UH1:    difference electron-electron Coulomb energy
1021  Una:    neutral atom potential energy
1022  Unl:    non-local potential energy
1023  Uxc0:   exchange-correlation energy for alpha spin
1024  Uxc1:   exchange-correlation energy for beta spin
1025  Ucore:  core-core Coulomb energy
1026  Uhub:   LDA+U energy
1027  Ucs:    constraint energy for spin orientation
1028  Uzs:    Zeeman term for spin magnetic moment
1029  Uzo:    Zeeman term for orbital magnetic moment
1030  Uef:    electric energy by electric field
1031  UvdW:   semi-empirical vdW energy
1032
1033  (see also PRB 72, 045121(2005) for the energy contributions)
1034
1035
1036
1037  Chemical potential (Hartree)      -0.234375000000
1038
1039***********************************************************
1040***********************************************************
1041                  SCF history at MD=15
1042***********************************************************
1043***********************************************************
1044
1045   SCF=   1  NormRD=  1.000000000000  Uele= -8.112447359911
1046   SCF=   2  NormRD=  0.002994437770  Uele= -8.125044343051
1047   SCF=   3  NormRD=  0.000592081823  Uele= -8.115677471669
1048   SCF=   4  NormRD=  0.000105531633  Uele= -8.117153245342
1049   SCF=   5  NormRD=  0.000062664803  Uele= -8.116687464139
1050   SCF=   6  NormRD=  0.000005683815  Uele= -8.116881365239
1051   SCF=   7  NormRD=  0.000002907613  Uele= -8.116873288608
1052   SCF=   8  NormRD=  0.000000480118  Uele= -8.116869372819
1053   SCF=   9  NormRD=  0.000000083172  Uele= -8.116869337782
1054   SCF=  10  NormRD=  0.000000009134  Uele= -8.116869214701
1055   SCF=  11  NormRD=  0.000000001921  Uele= -8.116869188821
1056   SCF=  12  NormRD=  0.000000000054  Uele= -8.116869192876
1057
1058*******************************************************
1059        Total energy (Hartree) at MD =15
1060*******************************************************
1061
1062  Uele.         -8.116869192876
1063
1064  Ukin.         25.730853304799
1065  UH0.         -46.843143724251
1066  UH1.           0.099067387034
1067  Una.         -32.243625602064
1068  Unl.           6.907596682923
1069  Uxc0.         -4.586839881826
1070  Uxc1.         -4.586839881826
1071  Ucore.        20.579920572814
1072  Uhub.          0.000000000000
1073  Ucs.           0.000000000000
1074  Uzs.           0.000000000000
1075  Uzo.           0.000000000000
1076  Uef.           0.000000000000
1077  UvdW           0.000000000000
1078  Utot.        -34.943011142397
1079
1080  Note:
1081
1082  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1083
1084  Uene:   band energy
1085  Ukin:   kinetic energy
1086  UH0:    electric part of screened Coulomb energy
1087  UH1:    difference electron-electron Coulomb energy
1088  Una:    neutral atom potential energy
1089  Unl:    non-local potential energy
1090  Uxc0:   exchange-correlation energy for alpha spin
1091  Uxc1:   exchange-correlation energy for beta spin
1092  Ucore:  core-core Coulomb energy
1093  Uhub:   LDA+U energy
1094  Ucs:    constraint energy for spin orientation
1095  Uzs:    Zeeman term for spin magnetic moment
1096  Uzo:    Zeeman term for orbital magnetic moment
1097  Uef:    electric energy by electric field
1098  UvdW:   semi-empirical vdW energy
1099
1100  (see also PRB 72, 045121(2005) for the energy contributions)
1101
1102
1103
1104  Chemical potential (Hartree)      -0.234375000000
1105
1106***********************************************************
1107***********************************************************
1108                  SCF history at MD=16
1109***********************************************************
1110***********************************************************
1111
1112   SCF=   1  NormRD=  1.000000000000  Uele= -8.141912247517
1113   SCF=   2  NormRD=  0.013150321285  Uele= -8.113876734282
1114   SCF=   3  NormRD=  0.005274225846  Uele= -8.122688132789
1115   SCF=   4  NormRD=  0.002182162431  Uele= -8.123976458009
1116   SCF=   5  NormRD=  0.000637163604  Uele= -8.126536316334
1117   SCF=   6  NormRD=  0.000106500337  Uele= -8.125278571264
1118   SCF=   7  NormRD=  0.000005550247  Uele= -8.125436515613
1119   SCF=   8  NormRD=  0.000005503309  Uele= -8.125457793535
1120   SCF=   9  NormRD=  0.000000541876  Uele= -8.125445269332
1121   SCF=  10  NormRD=  0.000000155829  Uele= -8.125444543896
1122   SCF=  11  NormRD=  0.000000010853  Uele= -8.125444286109
1123   SCF=  12  NormRD=  0.000000002371  Uele= -8.125444271632
1124   SCF=  13  NormRD=  0.000000000616  Uele= -8.125444273844
1125
1126*******************************************************
1127        Total energy (Hartree) at MD =16
1128*******************************************************
1129
1130  Uele.         -8.125444273844
1131
1132  Ukin.         25.740096662487
1133  UH0.         -46.908179265579
1134  UH1.           0.099249360882
1135  Una.         -32.266189099854
1136  Unl.           6.911529861152
1137  Uxc0.         -4.588354078766
1138  Uxc1.         -4.588354078766
1139  Ucore.        20.657168819462
1140  Uhub.          0.000000000000
1141  Ucs.           0.000000000000
1142  Uzs.           0.000000000000
1143  Uzo.           0.000000000000
1144  Uef.           0.000000000000
1145  UvdW           0.000000000000
1146  Utot.        -34.943031818983
1147
1148  Note:
1149
1150  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1151
1152  Uene:   band energy
1153  Ukin:   kinetic energy
1154  UH0:    electric part of screened Coulomb energy
1155  UH1:    difference electron-electron Coulomb energy
1156  Una:    neutral atom potential energy
1157  Unl:    non-local potential energy
1158  Uxc0:   exchange-correlation energy for alpha spin
1159  Uxc1:   exchange-correlation energy for beta spin
1160  Ucore:  core-core Coulomb energy
1161  Uhub:   LDA+U energy
1162  Ucs:    constraint energy for spin orientation
1163  Uzs:    Zeeman term for spin magnetic moment
1164  Uzo:    Zeeman term for orbital magnetic moment
1165  Uef:    electric energy by electric field
1166  UvdW:   semi-empirical vdW energy
1167
1168  (see also PRB 72, 045121(2005) for the energy contributions)
1169
1170
1171
1172  Chemical potential (Hartree)      -0.234375000000
1173
1174***********************************************************
1175***********************************************************
1176                  SCF history at MD=17
1177***********************************************************
1178***********************************************************
1179
1180   SCF=   1  NormRD=  1.000000000000  Uele= -8.116809096014
1181   SCF=   2  NormRD=  0.001162161803  Uele= -8.121904301816
1182   SCF=   3  NormRD=  0.000315083391  Uele= -8.118518108362
1183   SCF=   4  NormRD=  0.000111737517  Uele= -8.118969968643
1184   SCF=   5  NormRD=  0.000091953861  Uele= -8.118581760855
1185   SCF=   6  NormRD=  0.000022141434  Uele= -8.118900113855
1186   SCF=   7  NormRD=  0.000001396364  Uele= -8.118841609345
1187   SCF=   8  NormRD=  0.000000501122  Uele= -8.118840419474
1188   SCF=   9  NormRD=  0.000000022510  Uele= -8.118840857715
1189   SCF=  10  NormRD=  0.000000004784  Uele= -8.118840862209
1190
1191*******************************************************
1192        Total energy (Hartree) at MD =17
1193*******************************************************
1194
1195  Uele.         -8.118840862209
1196
1197  Ukin.         25.730974160539
1198  UH0.         -46.879833409571
1199  UH1.           0.099045244830
1200  Una.         -32.246149125266
1201  Unl.           6.908782470220
1202  Uxc0.         -4.587040661852
1203  Uxc1.         -4.587040661852
1204  Ucore.        20.618198851161
1205  Uhub.          0.000000000000
1206  Ucs.           0.000000000000
1207  Uzs.           0.000000000000
1208  Uzo.           0.000000000000
1209  Uef.           0.000000000000
1210  UvdW           0.000000000000
1211  Utot.        -34.943063131792
1212
1213  Note:
1214
1215  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1216
1217  Uene:   band energy
1218  Ukin:   kinetic energy
1219  UH0:    electric part of screened Coulomb energy
1220  UH1:    difference electron-electron Coulomb energy
1221  Una:    neutral atom potential energy
1222  Unl:    non-local potential energy
1223  Uxc0:   exchange-correlation energy for alpha spin
1224  Uxc1:   exchange-correlation energy for beta spin
1225  Ucore:  core-core Coulomb energy
1226  Uhub:   LDA+U energy
1227  Ucs:    constraint energy for spin orientation
1228  Uzs:    Zeeman term for spin magnetic moment
1229  Uzo:    Zeeman term for orbital magnetic moment
1230  Uef:    electric energy by electric field
1231  UvdW:   semi-empirical vdW energy
1232
1233  (see also PRB 72, 045121(2005) for the energy contributions)
1234
1235
1236
1237  Chemical potential (Hartree)      -0.234375000000
1238
1239***********************************************************
1240***********************************************************
1241                  SCF history at MD=18
1242***********************************************************
1243***********************************************************
1244
1245   SCF=   1  NormRD=  1.000000000000  Uele= -8.117023279211
1246   SCF=   2  NormRD=  0.000118907891  Uele= -8.117512749477
1247   SCF=   3  NormRD=  0.000030380704  Uele= -8.117175934843
1248   SCF=   4  NormRD=  0.000005754845  Uele= -8.117225141555
1249   SCF=   5  NormRD=  0.000007168185  Uele= -8.117194750896
1250   SCF=   6  NormRD=  0.000000393975  Uele= -8.117211765600
1251   SCF=   7  NormRD=  0.000000191764  Uele= -8.117212603381
1252   SCF=   8  NormRD=  0.000000038194  Uele= -8.117212312274
1253   SCF=   9  NormRD=  0.000000001598  Uele= -8.117212406170
1254   SCF=  10  NormRD=  0.000000000320  Uele= -8.117212409220
1255
1256*******************************************************
1257        Total energy (Hartree) at MD =18
1258*******************************************************
1259
1260  Uele.         -8.117212409220
1261
1262  Ukin.         25.728604831603
1263  UH0.         -46.872828054373
1264  UH1.           0.098991660812
1265  Una.         -32.241055328396
1266  Unl.           6.908122080808
1267  Uxc0.         -4.586705754165
1268  Uxc1.         -4.586705754165
1269  Ucore.        20.608513023332
1270  Uhub.          0.000000000000
1271  Ucs.           0.000000000000
1272  Uzs.           0.000000000000
1273  Uzo.           0.000000000000
1274  Uef.           0.000000000000
1275  UvdW           0.000000000000
1276  Utot.        -34.943063294544
1277
1278  Note:
1279
1280  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1281
1282  Uene:   band energy
1283  Ukin:   kinetic energy
1284  UH0:    electric part of screened Coulomb energy
1285  UH1:    difference electron-electron Coulomb energy
1286  Una:    neutral atom potential energy
1287  Unl:    non-local potential energy
1288  Uxc0:   exchange-correlation energy for alpha spin
1289  Uxc1:   exchange-correlation energy for beta spin
1290  Ucore:  core-core Coulomb energy
1291  Uhub:   LDA+U energy
1292  Ucs:    constraint energy for spin orientation
1293  Uzs:    Zeeman term for spin magnetic moment
1294  Uzo:    Zeeman term for orbital magnetic moment
1295  Uef:    electric energy by electric field
1296  UvdW:   semi-empirical vdW energy
1297
1298  (see also PRB 72, 045121(2005) for the energy contributions)
1299
1300
1301
1302  Chemical potential (Hartree)      -0.234375000000
1303
1304***********************************************************
1305***********************************************************
1306                  SCF history at MD=19
1307***********************************************************
1308***********************************************************
1309
1310   SCF=   1  NormRD=  1.000000000000  Uele= -8.106759293028
1311   SCF=   2  NormRD=  0.005151990124  Uele= -8.118175877751
1312   SCF=   3  NormRD=  0.002060012168  Uele= -8.114300037549
1313   SCF=   4  NormRD=  0.000846562085  Uele= -8.113881291893
1314   SCF=   5  NormRD=  0.000299429611  Uele= -8.112761828254
1315   SCF=   6  NormRD=  0.000034318627  Uele= -8.113363477661
1316   SCF=   7  NormRD=  0.000002372112  Uele= -8.113312496562
1317   SCF=   8  NormRD=  0.000002542209  Uele= -8.113302037980
1318   SCF=   9  NormRD=  0.000000238110  Uele= -8.113307598048
1319   SCF=  10  NormRD=  0.000000058604  Uele= -8.113307797078
1320   SCF=  11  NormRD=  0.000000006028  Uele= -8.113307916781
1321   SCF=  12  NormRD=  0.000000001488  Uele= -8.113307924312
1322
1323*******************************************************
1324        Total energy (Hartree) at MD =19
1325*******************************************************
1326
1327  Uele.         -8.113307924312
1328
1329  Ukin.         25.723535105883
1330  UH0.         -46.846783728335
1331  UH1.           0.098883300579
1332  Una.         -32.229632780223
1333  Unl.           6.906438411996
1334  Uxc0.         -4.585941245450
1335  Uxc1.         -4.585941245450
1336  Ucore.        20.576408798953
1337  Uhub.          0.000000000000
1338  Ucs.           0.000000000000
1339  Uzs.           0.000000000000
1340  Uzo.           0.000000000000
1341  Uef.           0.000000000000
1342  UvdW           0.000000000000
1343  Utot.        -34.943033382049
1344
1345  Note:
1346
1347  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1348
1349  Uene:   band energy
1350  Ukin:   kinetic energy
1351  UH0:    electric part of screened Coulomb energy
1352  UH1:    difference electron-electron Coulomb energy
1353  Una:    neutral atom potential energy
1354  Unl:    non-local potential energy
1355  Uxc0:   exchange-correlation energy for alpha spin
1356  Uxc1:   exchange-correlation energy for beta spin
1357  Ucore:  core-core Coulomb energy
1358  Uhub:   LDA+U energy
1359  Ucs:    constraint energy for spin orientation
1360  Uzs:    Zeeman term for spin magnetic moment
1361  Uzo:    Zeeman term for orbital magnetic moment
1362  Uef:    electric energy by electric field
1363  UvdW:   semi-empirical vdW energy
1364
1365  (see also PRB 72, 045121(2005) for the energy contributions)
1366
1367
1368
1369  Chemical potential (Hartree)      -0.234375000000
1370
1371***********************************************************
1372***********************************************************
1373                  SCF history at MD=20
1374***********************************************************
1375***********************************************************
1376
1377   SCF=   1  NormRD=  1.000000000000  Uele= -8.119037768082
1378   SCF=   2  NormRD=  0.000765675934  Uele= -8.115714547314
1379   SCF=   3  NormRD=  0.000206029994  Uele= -8.117985063317
1380   SCF=   4  NormRD=  0.000079419216  Uele= -8.117668875576
1381   SCF=   5  NormRD=  0.000065625816  Uele= -8.117938003354
1382   SCF=   6  NormRD=  0.000015029346  Uele= -8.117702243363
1383   SCF=   7  NormRD=  0.000000537369  Uele= -8.117745781746
1384   SCF=   8  NormRD=  0.000000116000  Uele= -8.117746571035
1385   SCF=   9  NormRD=  0.000000019085  Uele= -8.117746463893
1386   SCF=  10  NormRD=  0.000000007929  Uele= -8.117746473795
1387
1388*******************************************************
1389        Total energy (Hartree) at MD =20
1390*******************************************************
1391
1392  Uele.         -8.117746473795
1393
1394  Ukin.         25.729685659624
1395  UH0.         -46.891506003048
1396  UH1.           0.099012947773
1397  Una.         -32.243139491872
1398  Unl.           6.908306399029
1399  Uxc0.         -4.586842540142
1400  Uxc1.         -4.586842540142
1401  Ucore.        20.628251976487
1402  Uhub.          0.000000000000
1403  Ucs.           0.000000000000
1404  Uzs.           0.000000000000
1405  Uzo.           0.000000000000
1406  Uef.           0.000000000000
1407  UvdW           0.000000000000
1408  Utot.        -34.943073592290
1409
1410  Note:
1411
1412  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1413
1414  Uene:   band energy
1415  Ukin:   kinetic energy
1416  UH0:    electric part of screened Coulomb energy
1417  UH1:    difference electron-electron Coulomb energy
1418  Una:    neutral atom potential energy
1419  Unl:    non-local potential energy
1420  Uxc0:   exchange-correlation energy for alpha spin
1421  Uxc1:   exchange-correlation energy for beta spin
1422  Ucore:  core-core Coulomb energy
1423  Uhub:   LDA+U energy
1424  Ucs:    constraint energy for spin orientation
1425  Uzs:    Zeeman term for spin magnetic moment
1426  Uzo:    Zeeman term for orbital magnetic moment
1427  Uef:    electric energy by electric field
1428  UvdW:   semi-empirical vdW energy
1429
1430  (see also PRB 72, 045121(2005) for the energy contributions)
1431
1432
1433
1434  Chemical potential (Hartree)      -0.234375000000
1435
1436***********************************************************
1437***********************************************************
1438                  SCF history at MD=21
1439***********************************************************
1440***********************************************************
1441
1442   SCF=   1  NormRD=  1.000000000000  Uele= -8.114318487174
1443   SCF=   2  NormRD=  0.000359027378  Uele= -8.116168065610
1444   SCF=   3  NormRD=  0.000112719130  Uele= -8.114977779291
1445   SCF=   4  NormRD=  0.000032603931  Uele= -8.115134501084
1446   SCF=   5  NormRD=  0.000036293189  Uele= -8.114974486248
1447   SCF=   6  NormRD=  0.000002214356  Uele= -8.115089303492
1448   SCF=   7  NormRD=  0.000000417276  Uele= -8.115084318938
1449   SCF=   8  NormRD=  0.000000187588  Uele= -8.115083619647
1450   SCF=   9  NormRD=  0.000000012240  Uele= -8.115083351776
1451   SCF=  10  NormRD=  0.000000002045  Uele= -8.115083345173
1452
1453*******************************************************
1454        Total energy (Hartree) at MD =21
1455*******************************************************
1456
1457  Uele.         -8.115083345173
1458
1459  Ukin.         25.726270919976
1460  UH0.         -46.905255701377
1461  UH1.           0.098930424459
1462  Una.         -32.235492164789
1463  Unl.           6.907194231598
1464  Uxc0.         -4.586333134502
1465  Uxc1.         -4.586333134502
1466  Ucore.        20.637943009127
1467  Uhub.          0.000000000000
1468  Ucs.           0.000000000000
1469  Uzs.           0.000000000000
1470  Uzo.           0.000000000000
1471  Uef.           0.000000000000
1472  UvdW           0.000000000000
1473  Utot.        -34.943075550010
1474
1475  Note:
1476
1477  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1478
1479  Uene:   band energy
1480  Ukin:   kinetic energy
1481  UH0:    electric part of screened Coulomb energy
1482  UH1:    difference electron-electron Coulomb energy
1483  Una:    neutral atom potential energy
1484  Unl:    non-local potential energy
1485  Uxc0:   exchange-correlation energy for alpha spin
1486  Uxc1:   exchange-correlation energy for beta spin
1487  Ucore:  core-core Coulomb energy
1488  Uhub:   LDA+U energy
1489  Ucs:    constraint energy for spin orientation
1490  Uzs:    Zeeman term for spin magnetic moment
1491  Uzo:    Zeeman term for orbital magnetic moment
1492  Uef:    electric energy by electric field
1493  UvdW:   semi-empirical vdW energy
1494
1495  (see also PRB 72, 045121(2005) for the energy contributions)
1496
1497
1498
1499  Chemical potential (Hartree)      -0.234375000000
1500
1501***********************************************************
1502***********************************************************
1503                  SCF history at MD=22
1504***********************************************************
1505***********************************************************
1506
1507   SCF=   1  NormRD=  1.000000000000  Uele= -8.115065574908
1508   SCF=   2  NormRD=  0.000276413384  Uele= -8.114016966829
1509   SCF=   3  NormRD=  0.000083307533  Uele= -8.114791305961
1510   SCF=   4  NormRD=  0.000022046312  Uele= -8.114664121580
1511   SCF=   5  NormRD=  0.000031935910  Uele= -8.114760989289
1512   SCF=   6  NormRD=  0.000003516175  Uele= -8.114700694267
1513   SCF=   7  NormRD=  0.000000620901  Uele= -8.114690510230
1514   SCF=   8  NormRD=  0.000000301965  Uele= -8.114691672227
1515   SCF=   9  NormRD=  0.000000012026  Uele= -8.114691265394
1516   SCF=  10  NormRD=  0.000000001848  Uele= -8.114691279276
1517   SCF=  11  NormRD=  0.000000000132  Uele= -8.114691281415
1518
1519*******************************************************
1520        Total energy (Hartree) at MD =22
1521*******************************************************
1522
1523  Uele.         -8.114691281415
1524
1525  Ukin.         25.725744857937
1526  UH0.         -46.891976512147
1527  UH1.           0.098923234101
1528  Una.         -32.234276622527
1529  Unl.           6.907016588230
1530  Uxc0.         -4.586258362794
1531  Uxc1.         -4.586258362794
1532  Ucore.        20.624006641173
1533  Uhub.          0.000000000000
1534  Ucs.           0.000000000000
1535  Uzs.           0.000000000000
1536  Uzo.           0.000000000000
1537  Uef.           0.000000000000
1538  UvdW           0.000000000000
1539  Utot.        -34.943078538824
1540
1541  Note:
1542
1543  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
1544
1545  Uene:   band energy
1546  Ukin:   kinetic energy
1547  UH0:    electric part of screened Coulomb energy
1548  UH1:    difference electron-electron Coulomb energy
1549  Una:    neutral atom potential energy
1550  Unl:    non-local potential energy
1551  Uxc0:   exchange-correlation energy for alpha spin
1552  Uxc1:   exchange-correlation energy for beta spin
1553  Ucore:  core-core Coulomb energy
1554  Uhub:   LDA+U energy
1555  Ucs:    constraint energy for spin orientation
1556  Uzs:    Zeeman term for spin magnetic moment
1557  Uzo:    Zeeman term for orbital magnetic moment
1558  Uef:    electric energy by electric field
1559  UvdW:   semi-empirical vdW energy
1560
1561  (see also PRB 72, 045121(2005) for the energy contributions)
1562
1563
1564
1565  Chemical potential (Hartree)      -0.234375000000
1566
1567***********************************************************
1568***********************************************************
1569           Eigenvalues (Hartree) for SCF KS-eq.
1570***********************************************************
1571***********************************************************
1572
1573   Chemical Potential (Hartree) =  -0.23437500000000
1574   Number of States             =  16.00000000000000
1575   HOMO =  8
1576   Eigenvalues
1577                Up-spin            Down-spin
1578          1  -0.94049575245929  -0.94049575245929
1579          2  -0.92592341654854  -0.92592341654854
1580          3  -0.49219583877955  -0.49219583877955
1581          4  -0.47674372309246  -0.47674372309246
1582          5  -0.35238968415513  -0.35238968415513
1583          6  -0.33785665941892  -0.33785665941892
1584          7  -0.27310882989899  -0.27310882989899
1585          8  -0.25863173611234  -0.25863173611234
1586          9  -0.00776392398041  -0.00776392398041
1587         10   0.01154383028920   0.01154383028920
1588         11   0.07925812255227   0.07925812255227
1589         12   0.09319734234626   0.09319734234626
1590         13   0.20591282907291   0.20591282907291
1591         14   0.22290845527910   0.22290845527910
1592         15   0.25303170315442   0.25303170315442
1593         16   0.26561056272344   0.26561056272344
1594         17   0.30271974747932   0.30271974747932
1595         18   0.30352509047299   0.30352509047299
1596         19   0.31262444741778   0.31262444741778
1597         20   0.31777959263499   0.31777959263499
1598         21   0.32501834199602   0.32501834199602
1599         22   0.35431880676916   0.35431880676916
1600         23   0.45121075248759   0.45121075248759
1601         24   0.46358832839348   0.46358832839348
1602         25   0.57524356207448   0.57524356207448
1603         26   0.59687456034052   0.59687456034052
1604         27   0.60465770243797   0.60465770243797
1605         28   0.61070271312772   0.61070271312772
1606         29   0.69467738535524   0.69467738535524
1607         30   0.71369579182621   0.71369579182621
1608         31   0.79547695257780   0.79547695257780
1609         32   0.81232137677079   0.81232137677079
1610         33   1.23259105988323   1.23259105988323
1611         34   1.23802969925522   1.23802969925522
1612         35   1.64695715359294   1.64695715359294
1613         36   1.65519565835887   1.65519565835887
1614         37   1.66580490543280   1.66580490543280
1615         38   1.66992769214018   1.66992769214018
1616         39   1.68267693323421   1.68267693323421
1617         40   1.70274506469291   1.70274506469291
1618         41   1.87949559101643   1.87949559101643
1619         42   1.89324359702004   1.89324359702004
1620         43   1.89476184069961   1.89476184069961
1621         44   1.91019156059415   1.91019156059415
1622         45   2.03349376771851   2.03349376771851
1623         46   2.06456268792763   2.06456268792763
1624
1625***********************************************************
1626***********************************************************
1627              History of geometry optimization
1628***********************************************************
1629***********************************************************
1630
1631  MD_iter   SD_scaling     |Maximum force|   Maximum step        Utot
1632                           (Hartree/Bohr)        (Ang)         (Hartree)
1633
1634    1       1.25981732       0.01723476       0.01148984     -34.94228246
1635    2       1.25981732       0.00285947       0.00190632     -34.94294256
1636    3       1.25981732       0.00058985       0.00039323     -34.94295839
1637    4       1.25981732       0.00043920       0.00029280     -34.94295943
1638    5       3.14954330       0.00043888       0.00073146     -34.94296010
1639    6       3.14954330       0.00040720       0.00067866     -34.94296169
1640    7       3.14954330       0.00043157       0.00071929     -34.94296330
1641    8       3.14954330       0.00053198       0.00088664     -34.94296506
1642    9       7.87385824       0.00050429       0.00210120     -34.94296761
1643   10       7.87385824       0.00076618       0.00319241     -34.94297346
1644   11       7.87385824       0.00176343       0.00734761     -34.94297071
1645   12       7.87385824       0.01069847       0.00975511     -34.94273317
1646   13       7.87385824       0.00157368       0.00336810     -34.94297609
1647   14       7.87385824       0.00075042       0.00465418     -34.94300021
1648   15       7.87385824       0.00065087       0.03901159     -34.94301114
1649   16       7.87385824       0.00273668       0.01291119     -34.94303182
1650   17       7.87385824       0.00103272       0.00311756     -34.94306313
1651   18       7.87385824       0.00071136       0.01469334     -34.94306329
1652   19       7.87385824       0.00143574       0.02744591     -34.94303338
1653   20       7.87385824       0.00077662       0.01322568     -34.94307359
1654   21       7.87385824       0.00043657       0.00913533     -34.94307555
1655   22       7.87385824       0.00003266       0.00000000     -34.94307854
1656
1657***********************************************************
1658***********************************************************
1659                   Mulliken populations
1660***********************************************************
1661***********************************************************
1662
1663  Total spin moment (muB)   0.000000000
1664
1665                    Up spin      Down spin     Sum           Diff
1666      1    O      3.178172503  3.178172503   6.356345005   0.000000000
1667      2    H      0.411004997  0.411004997   0.822009994   0.000000000
1668      3    H      0.411003982  0.411003982   0.822007964   0.000000000
1669      4    O      3.178602829  3.178602829   6.357205659   0.000000000
1670      5    H      0.410608097  0.410608097   0.821216195   0.000000000
1671      6    H      0.410607592  0.410607592   0.821215183   0.000000000
1672
1673 Sum of MulP: up   =     8.00000 down          =     8.00000
1674              total=    16.00000 ideal(neutral)=    16.00000
1675
1676
1677  Decomposed Mulliken populations
1678
1679    1    O          Up spin      Down spin     Sum           Diff
1680            multiple
1681  s           0    0.883598019  0.883598019   1.767196039   0.000000000
1682   sum over m      0.883598019  0.883598019   1.767196039   0.000000000
1683  s           1   -0.003133311 -0.003133311  -0.006266623   0.000000000
1684   sum over m     -0.003133311 -0.003133311  -0.006266623   0.000000000
1685   sum over m+mul  0.880464708  0.880464708   1.760929416   0.000000000
1686  px          0    0.642890974  0.642890974   1.285781948   0.000000000
1687  py          0    0.773763422  0.773763422   1.547526844   0.000000000
1688  pz          0    0.896747057  0.896747057   1.793494114   0.000000000
1689   sum over m      2.313401453  2.313401453   4.626802906   0.000000000
1690  px          1   -0.012299168 -0.012299168  -0.024598337   0.000000000
1691  py          1   -0.004636083 -0.004636083  -0.009272167   0.000000000
1692  pz          1   -0.003110542 -0.003110542  -0.006221084   0.000000000
1693   sum over m     -0.020045794 -0.020045794  -0.040091587   0.000000000
1694   sum over m+mul  2.293355659  2.293355659   4.586711319   0.000000000
1695  d3z^2-r^2   0    0.001047153  0.001047153   0.002094305   0.000000000
1696  dx^2-y^2    0    0.000072259  0.000072259   0.000144519   0.000000000
1697  dxy         0    0.003096384  0.003096384   0.006192768   0.000000000
1698  dxz         0    0.000000000  0.000000000   0.000000000   0.000000000
1699  dyz         0    0.000136339  0.000136339   0.000272679   0.000000000
1700   sum over m      0.004352135  0.004352135   0.008704271   0.000000000
1701   sum over m+mul  0.004352135  0.004352135   0.008704271   0.000000000
1702
1703    2    H          Up spin      Down spin     Sum           Diff
1704            multiple
1705  s           0    0.283293111  0.283293111   0.566586222   0.000000000
1706   sum over m      0.283293111  0.283293111   0.566586222   0.000000000
1707  s           1    0.028593787  0.028593787   0.057187574   0.000000000
1708   sum over m      0.028593787  0.028593787   0.057187574   0.000000000
1709   sum over m+mul  0.311886898  0.311886898   0.623773796   0.000000000
1710  px          0    0.013196312  0.013196312   0.026392625   0.000000000
1711  py          0    0.032810157  0.032810157   0.065620315   0.000000000
1712  pz          0    0.053111629  0.053111629   0.106223258   0.000000000
1713   sum over m      0.099118099  0.099118099   0.198236198   0.000000000
1714   sum over m+mul  0.099118099  0.099118099   0.198236198   0.000000000
1715
1716    3    H          Up spin      Down spin     Sum           Diff
1717            multiple
1718  s           0    0.283290971  0.283290971   0.566581941   0.000000000
1719   sum over m      0.283290971  0.283290971   0.566581941   0.000000000
1720  s           1    0.028594260  0.028594260   0.057188519   0.000000000
1721   sum over m      0.028594260  0.028594260   0.057188519   0.000000000
1722   sum over m+mul  0.311885230  0.311885230   0.623770460   0.000000000
1723  px          0    0.013195740  0.013195740   0.026391480   0.000000000
1724  py          0    0.032810955  0.032810955   0.065621911   0.000000000
1725  pz          0    0.053112057  0.053112057   0.106224113   0.000000000
1726   sum over m      0.099118752  0.099118752   0.198237504   0.000000000
1727   sum over m+mul  0.099118752  0.099118752   0.198237504   0.000000000
1728
1729    4    O          Up spin      Down spin     Sum           Diff
1730            multiple
1731  s           0    0.882960451  0.882960451   1.765920902   0.000000000
1732   sum over m      0.882960451  0.882960451   1.765920902   0.000000000
1733  s           1   -0.003176696 -0.003176696  -0.006353392   0.000000000
1734   sum over m     -0.003176696 -0.003176696  -0.006353392   0.000000000
1735   sum over m+mul  0.879783755  0.879783755   1.759567511   0.000000000
1736  px          0    0.896926428  0.896926428   1.793852856   0.000000000
1737  py          0    0.774160258  0.774160258   1.548320515   0.000000000
1738  pz          0    0.643273128  0.643273128   1.286546257   0.000000000
1739   sum over m      2.314359814  2.314359814   4.628719628   0.000000000
1740  px          1   -0.003127176 -0.003127176  -0.006254351   0.000000000
1741  py          1   -0.004571048 -0.004571048  -0.009142097   0.000000000
1742  pz          1   -0.012195461 -0.012195461  -0.024390923   0.000000000
1743   sum over m     -0.019893686 -0.019893686  -0.039787371   0.000000000
1744   sum over m+mul  2.294466128  2.294466128   4.588932257   0.000000000
1745  d3z^2-r^2   0    0.000230277  0.000230277   0.000460554   0.000000000
1746  dx^2-y^2    0    0.000887430  0.000887430   0.001774860   0.000000000
1747  dxy         0    0.000141729  0.000141729   0.000283457   0.000000000
1748  dxz         0    0.000000000  0.000000000   0.000000000   0.000000000
1749  dyz         0    0.003093510  0.003093510   0.006187021   0.000000000
1750   sum over m      0.004352946  0.004352946   0.008705891   0.000000000
1751   sum over m+mul  0.004352946  0.004352946   0.008705891   0.000000000
1752
1753    5    H          Up spin      Down spin     Sum           Diff
1754            multiple
1755  s           0    0.283232214  0.283232214   0.566464428   0.000000000
1756   sum over m      0.283232214  0.283232214   0.566464428   0.000000000
1757  s           1    0.028624876  0.028624876   0.057249753   0.000000000
1758   sum over m      0.028624876  0.028624876   0.057249753   0.000000000
1759   sum over m+mul  0.311857090  0.311857090   0.623714180   0.000000000
1760  px          0    0.053016881  0.053016881   0.106033763   0.000000000
1761  py          0    0.032690744  0.032690744   0.065381487   0.000000000
1762  pz          0    0.013043382  0.013043382   0.026086765   0.000000000
1763   sum over m      0.098751007  0.098751007   0.197502014   0.000000000
1764   sum over m+mul  0.098751007  0.098751007   0.197502014   0.000000000
1765
1766    6    H          Up spin      Down spin     Sum           Diff
1767            multiple
1768  s           0    0.283231334  0.283231334   0.566462668   0.000000000
1769   sum over m      0.283231334  0.283231334   0.566462668   0.000000000
1770  s           1    0.028625033  0.028625033   0.057250066   0.000000000
1771   sum over m      0.028625033  0.028625033   0.057250066   0.000000000
1772   sum over m+mul  0.311856367  0.311856367   0.623712734   0.000000000
1773  px          0    0.053017042  0.053017042   0.106034083   0.000000000
1774  py          0    0.032691054  0.032691054   0.065382108   0.000000000
1775  pz          0    0.013043129  0.013043129   0.026086258   0.000000000
1776   sum over m      0.098751225  0.098751225   0.197502449   0.000000000
1777   sum over m+mul  0.098751225  0.098751225   0.197502449   0.000000000
1778
1779***********************************************************
1780***********************************************************
1781                    Dipole moment (Debye)
1782***********************************************************
1783***********************************************************
1784
1785 Absolute D        3.74401881
1786
1787                      Dx                Dy                Dz
1788 Total             -0.00006048        3.74401881       -0.00000937
1789 Core               0.00217339      205.07009315        0.00129867
1790 Electron          -0.00223387     -201.32607435       -0.00130804
1791 Back ground        0.00000000       -0.00000000        0.00000000
1792
1793***********************************************************
1794***********************************************************
1795       xyz-coordinates (Ang) and forces (Hartree/Bohr)
1796***********************************************************
1797***********************************************************
1798
1799<coordinates.forces
1800  6
1801    1     O     0.00006   0.04713  -0.00000  -0.000000602940  0.000032663916  0.000000003443
1802    2     H     0.76137   0.65004   0.00000  -0.000005097238 -0.000005833984  0.000000008055
1803    3     H    -0.76129   0.64999   0.00000   0.000002551087 -0.000003715927  0.000000007754
1804    4     O     0.00000   4.98899   0.00003  -0.000000208546 -0.000018471004 -0.000000441154
1805    5     H    -0.00000   5.58885   0.76342   0.000000009316 -0.000027213855 -0.000006215637
1806    6     H    -0.00000   5.58883  -0.76336   0.000000008855 -0.000026501601  0.000005274855
1807coordinates.forces>
1808
1809***********************************************************
1810***********************************************************
1811       Fractional coordinates of the final structure
1812***********************************************************
1813***********************************************************
1814
1815     1      O     0.00000600447464   0.00316953877401   0.99999999247682
1816     2      H     0.07680550779885   0.04371646553073   0.00000009905902
1817     3      H     0.92320303207019   0.04371314909874   0.00000011177878
1818     4      O     0.00000018282251   0.33551938761811   0.00000349708559
1819     5      H     0.99999999434607   0.37586107808166   0.07701185345128
1820     6      H     0.99999998806171   0.37586020183916   0.92299427337554
1821
1822***********************************************************
1823***********************************************************
1824               Computational Time (second)
1825***********************************************************
1826***********************************************************
1827
1828   Elapsed.Time.        62.795
1829
1830                               Min_ID   Min_Time       Max_ID   Max_Time
1831   Total Computational Time =     5       62.669          0       62.795
1832   readfile                 =     5        4.374          8        4.383
1833   truncation               =     0        0.000          0        0.000
1834   MD_pac                   =     0        0.010         13        0.012
1835   OutData                  =    14        0.000          0        0.117
1836   DFT                      =     1       55.951          8       56.172
1837
1838*** In DFT ***
1839
1840   Set_OLP_Kin              =    12        1.595          1        2.785
1841   Set_Nonlocal             =     1        1.960         12        3.365
1842   Set_ProExpn_VNA          =     8        5.057          0        5.461
1843   Set_Hamiltonian          =     4       21.373         14       21.428
1844   Poisson                  =     3        1.858          8        1.861
1845   Diagonalization          =     3        0.539          4        0.565
1846   Mixing_DM                =     3        0.034         10        0.035
1847   Force                    =     7        7.172          8        7.172
1848   Total_Energy             =     3        3.390          0        3.393
1849   Set_Aden_Grid            =     4        0.585          8        0.995
1850   Set_Orbitals_Grid        =    11        0.000          1        2.326
1851   Set_Density_Grid         =    15        7.399          9        7.999
1852   RestartFileDFT           =    11        0.272          6        2.398
1853   Mulliken_Charge          =     1        0.026         12        0.027
1854   FFT(2D)_Density          =     0        0.000          0        0.000
1855   Others                   =     2        0.198         13        2.621
1856