1
2     Program PW4GWW v.4.3.2     starts on 16Sep2011 at 15:41:11
3
4     This program is part of the open-source Quantum ESPRESSO suite
5     for quantum simulation of materials; please cite
6         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
7          URL http://www.quantum-espresso.org",
8     in publications or presentations arising from this work. More details at
9     http://www.quantum-espresso.org/quote.php
10
11     Parallel version (MPI), running on     2 processors
12     R & G space division:  proc/pool =    2
13
14   Info: using nr1, nr2, nr3 values from input
15
16   Info: using nr1s, nr2s, nr3s values from input
17
18     IMPORTANT: XC functional enforced from input :
19     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
20     EXX-fraction              =        0.00
21     Any further DFT definition will be discarded
22     Please, verify this is what you really want
23
24 ATT1.1.1
25 ATT1.1.2
26 ATT1.1.3
27 ATT1.1.4
28 ATT1.1.5
29 ATT1.1.6
30
31     Parallelization info
32     --------------------
33     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
34     Min         247     247     60                 4191     4191     508
35     Max         250     250     61                 4194     4194     513
36     Sum         497     497    121                 8385     8385    1021
37     Tot         249     249     61
38
39
40     IMPORTANT: XC functional enforced from input :
41     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
42     EXX-fraction              =        0.00
43     Any further DFT definition will be discarded
44     Please, verify this is what you really want
45
46     EXX fraction changed:   0.00
47     EXX Screening parameter changed:    0.0000000
48 nkstot= 1
49 after first init
50 after g stuff
51 after wfc waves
52 after davcio
53
54
55     bravais-lattice index     =            8
56     lattice parameter (alat)  =      10.2600  a.u.
57     unit-cell volume          =    1080.0456 (a.u.)^3
58     number of atoms/cell      =            8
59     number of atomic types    =            1
60     number of electrons       =        32.00
61     number of Kohn-Sham states=           32
62     kinetic-energy cutoff     =      15.0000  Ry
63     charge density cutoff     =      60.0000  Ry
64     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
65     EXX-fraction              =        0.00
66
67     celldm(1)=  10.260000  celldm(2)=   1.000000  celldm(3)=   1.000000
68     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
69
70     crystal axes: (cart. coord. in units of alat)
71               a(1) = (   1.000000   0.000000   0.000000 )
72               a(2) = (   0.000000   1.000000   0.000000 )
73               a(3) = (   0.000000   0.000000   1.000000 )
74
75     reciprocal axes: (cart. coord. in units 2 pi/alat)
76               b(1) = (  1.000000  0.000000  0.000000 )
77               b(2) = (  0.000000  1.000000  0.000000 )
78               b(3) = (  0.000000  0.000000  1.000000 )
79
80
81     PseudoPot. # 1 for Si read from file:
82     ./Si.pz-vbc.UPF
83     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
84     Pseudo is Norm-conserving, Zval =  4.0
85     Generated by new atomic code, or converted to UPF format
86     Using radial grid of  431 points,  2 beta functions with:
87                l(1) =   0
88                l(2) =   1
89
90     atomic species   valence    mass     pseudopotential
91        Si             4.00     1.00000     Si( 1.00)
92
93     No symmetry found
94
95
96
97   Cartesian axes
98
99     site n.     atom                  positions (alat units)
100         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
101         2           Si  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
102         3           Si  tau(   3) = (   0.0000000   0.5000000   0.5000000  )
103         4           Si  tau(   4) = (   0.5000000   0.0000000   0.5000000  )
104         5           Si  tau(   5) = (   0.2500000   0.2500000   0.2500000  )
105         6           Si  tau(   6) = (   0.7500000   0.7500000   0.2500000  )
106         7           Si  tau(   7) = (   0.7500000   0.2500000   0.7500000  )
107         8           Si  tau(   8) = (   0.2500000   0.7500000   0.7500000  )
108
109     number of k points=     1
110                       cart. coord. in units 2pi/alat
111        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
112
113     Dense  grid:     4193 G-vectors     FFT dimensions: (  25,  25,  25)
114
115          k = 0.0000 0.0000 0.0000     band energies (ev):
116
117    -5.8356  -1.6936  -1.6936  -1.6935  -1.6935  -1.6935  -1.6935   3.2044
118     3.2044   3.2044   3.2044   3.2044   3.2044   6.0789   6.0789   6.0789
119     6.7558   6.7558   6.7558   6.7558   6.7558   6.7558   8.6434   8.6434
120     8.6434   9.3574  13.7717  13.9854  13.9854  16.1090  16.1090  16.1090
121
122     highest occupied, lowest unoccupied level (ev):     6.0789    6.7558
123 MAX_NGM: 257 2096
124 BG1 1. 0. 0.
125 BG2 0. 1. 0.
126 BG3 0. 0. 1.
127 KS energy: 1 -5.8356033220326715
128 KS energy: 2 -1.6935558290694306
129 KS energy: 3 -1.6935558290694286
130 KS energy: 4 -1.6935489410967548
131 KS energy: 5 -1.693548941096752
132 KS energy: 6 -1.6935489410967537
133 KS energy: 7 -1.6935357123402044
134 KS energy: 8 3.2044284987117218
135 KS energy: 9 3.2044284987117164
136 KS energy: 10 3.2044284987117204
137 KS energy: 11 3.2044411658343046
138 KS energy: 12 3.2044411658343073
139 KS energy: 13 3.2044411658343046
140 KS energy: 14 6.078888770939703
141 KS energy: 15 6.078888770939716
142 KS energy: 16 6.078888770939716
143 KS energy: 17 6.755825924332917
144 KS energy: 18 6.755825924332914
145 KS energy: 19 6.755828472912578
146 KS energy: 20 6.755828472912574
147 KS energy: 21 6.755828472912568
148 KS energy: 22 6.7558347917461745
149 KS energy: 23 8.643435545841141
150 KS energy: 24 8.643435545841163
151 KS energy: 25 8.643435545841164
152 KS energy: 26 9.357414965881647
153 KS energy: 27 13.771672441221629
154 KS energy: 28 13.98535828161839
155 KS energy: 29 13.985358281618696
156 KS energy: 30 16.10896393535077
157 KS energy: 31 16.108963940160056
158 KS energy: 32 16.1090118777345
159 Routine energies_xc : 1 -10.44850385724432
160 Routine energies_xc : 2 -10.7978145091816
161 Routine energies_xc : 3 -10.797814508327225
162 Routine energies_xc : 4 -10.797813202735759
163 Routine energies_xc : 5 -10.797813203772943
164 Routine energies_xc : 6 -10.79781319856813
165 Routine energies_xc : 7 -10.797809440063968
166 Routine energies_xc : 8 -10.566367456762904
167 Routine energies_xc : 9 -10.566367462660569
168 Routine energies_xc : 10 -10.566367456545704
169 Routine energies_xc : 11 -10.566345478009856
170 Routine energies_xc : 12 -10.566345479947683
171 Routine energies_xc : 13 -10.566345479801747
172 Routine energies_xc : 14 -11.24626496686803
173 Routine energies_xc : 15 -11.246264968642874
174 Routine energies_xc : 16 -11.246264968020183
175 Routine energies_xc : 17 -9.111130764831543
176 Routine energies_xc : 18 -9.11113076519486
177 Routine energies_xc : 19 -9.111128308372855
178 Routine energies_xc : 20 -9.111128308312988
179 Routine energies_xc : 21 -9.111128309149066
180 Routine energies_xc : 22 -9.111122187458214
181 Routine energies_xc : 23 -10.049130233469361
182 Routine energies_xc : 24 -10.049130232376065
183 Routine energies_xc : 25 -10.049130232987487
184 Routine energies_xc : 26 -10.838011907482208
185 Routine energies_xc : 27 -8.086536671857779
186 Routine energies_xc : 28 -10.06350145738799
187 Routine energies_xc : 29 -10.063501459121285
188 Routine energies_xc : 30 -10.549616226735079
189 Routine energies_xc : 31 -10.549616194856629
190 Routine energies_xc : 32 -10.549555740044946
191 Routine energies_h : 1 3.235720382037882
192 Routine energies_h : 2 4.186704075955013
193 Routine energies_h : 3 4.18670407319588
194 Routine energies_h : 4 4.186706320825397
195 Routine energies_h : 5 4.186706322786992
196 Routine energies_h : 6 4.186706312702618
197 Routine energies_h : 7 4.1867085366084895
198 Routine energies_h : 8 3.491464472844262
199 Routine energies_h : 9 3.4914644877893473
200 Routine energies_h : 10 3.4914644723243833
201 Routine energies_h : 11 3.4914484144041618
202 Routine energies_h : 12 3.491448419285038
203 Routine energies_h : 13 3.4914484189288824
204 Routine energies_h : 14 5.263374843475083
205 Routine energies_h : 15 5.263374847259217
206 Routine energies_h : 16 5.26337484888803
207 Routine energies_h : 17 -0.17655865048358635
208 Routine energies_h : 18 -0.1765586496329225
209 Routine energies_h : 19 -0.17656109155127972
210 Routine energies_h : 20 -0.1765610921393172
211 Routine energies_h : 21 -0.1765610896590573
212 Routine energies_h : 22 -0.17656755742229077
213 Routine energies_h : 23 2.2113987104484614
214 Routine energies_h : 24 2.2113987073613273
215 Routine energies_h : 25 2.211398709287317
216 Routine energies_h : 26 4.9504082856646985
217 Routine energies_h : 27 -2.5210012342390145
218 Routine energies_h : 28 2.0860140358629624
219 Routine energies_h : 29 2.086014040231119
220 Routine energies_h : 30 3.7752618740087365
221 Routine energies_h : 31 3.7752618049992956
222 Routine energies_h : 32 3.775229684682949
223stop_clock: clock # 12 for        h_psi not running
224 Transform to real wfcs
225 MATRIX BIG1
226 NRS 25 25 25
227 NRXS 25 25 25
228 Calculate grid
229 MATRIX BIG2
230 MATRIX IIW 1
231 MATRIX JJW 1
232 Calculate US
233 Out of matrix_wannier_gamma_big
234 LOCALIZING WANNIER FUNCTIONS: 24.81538497893445
235 Spread 174.05691050008613 24.81538497893445 32 16
236 Spread 268.99207233149474 174.05691050008613 32 16
237 Spread 295.2878829540973 268.99207233149474 32 16
238 Spread 295.7508574649272 295.2878829540973 32 16
239 Spread 295.75284395478855 295.7508574649272 32 16
240 Spread 295.7528496113602 295.75284395478855 32 16
241 Spread 295.7528496254997 295.7528496113602 32 16
242 Spread 295.75284962552126 295.7528496254997 32 16
243 Center Wannier: 8.977495767232838 6.4124994284654475 6.4124994284654475
244 Center Wannier: 6.412499429907659 6.4124994311053864 6.4124994311053864
245 Center Wannier: 1.2824965413775125 1.282496535806233 1.282496535806233
246 Center Wannier: 8.977503464016207 1.2824965390045142 1.2824965390045142
247 Center Wannier: 3.8475005692369324 6.412499429416136 6.412499429416136
248 Center Wannier: 1.2825042253244352 3.8475005704944425 3.8475005704944425
249 Center Wannier: 6.4124994298070925 8.977495771775075 8.977495771775075
250 Center Wannier: 8.97750346252367 8.97750346250972 8.97750346250972
251 Center Wannier: 6.412499426601353 3.8475005699364444 3.8475005699364444
252 Center Wannier: 1.2825042312349062 6.41249943605621 6.41249943605621
253 Center Wannier: 8.977495775296301 3.8475005697118165 3.8475005697118165
254 Center Wannier: 3.84750056980773 1.2825042305117622 1.2825042305117622
255 Center Wannier: 3.847500569944101 8.977495767979606 8.977495767979606
256 Center Wannier: 6.412499434256051 1.2825042290336968 1.2825042290336968
257 Center Wannier: 1.2824965381366529 8.977503465128347 8.977503465128347
258 Center Wannier: 3.8475005673763114 3.847500568373926 3.847500568373926
259 USE RESTART: 1
260 Call initialize_fft_custom
261 ATT1
262 ATT2
263 ATT1.0
264 ATT1.1
265 ATT1.2
266 ATT1.3
267 ATT1.1.1
268 ATT1.1.2
269 ATT1.1.3
270 ATT1.1.4
271 ATT1.1.5
272 ATT1.1.6
273 ATT1.3.1
274 ATT1.5
275 ATT1.6
276
277     Planes per process (custom) : nr3t =  15 npp =    8 ncplane =   225
278
279     Proc/  planes cols     G
280
281        1     8     61      513
282        2     7     60      508
283     tot     15    121     1021
284
285 ATT3
286 ATT4
287 Number of projected orthonormalized plane waves: 81
288 FK state: 1 1800 257 81
289 FK GS 81
290 FK state: 2 1800 257 81
291 FK GS 81
292 FK state: 3 1800 257 81
293 FK GS 81
294 FK state: 4 1800 257 81
295 FK GS 79
296 FK state: 5 1800 257 81
297 FK GS 66
298 FK state: 6 1800 257 81
299 FK GS 44
300 FK state: 7 1800 257 81
301 FK GS 35
302 FK state: 8 1800 257 81
303 FK GS 10
304 FK state: 9 1800 257 81
305 FK GS 16
306 FK state: 10 1800 257 81
307 FK GS 16
308 FK state: 11 1800 257 81
309 FK GS 11
310 FK state: 12 1800 257 81
311 FK GS 12
312 FK state: 13 1800 257 81
313 FK GS 16
314 FK state: 14 1800 257 81
315 FK GS 8
316 FK state: 15 1800 257 81
317 FK GS 5
318 FK state: 16 1800 257 81
319 FK GS 4
320 Calculate FK matrix
321 ATT1 565
322 ATT2 565
323 ATT3 565
324 ATT4 565
325 ATT5 565
326 POLARIZABILITY eigen: 1 4.598927035682637
327 POLARIZABILITY eigen: 2 4.5995982107520526
328 POLARIZABILITY eigen: 3 4.695003658671135
329 POLARIZABILITY eigen: 4 4.885952814853772
330 POLARIZABILITY eigen: 5 4.8879374225240095
331 POLARIZABILITY eigen: 6 5.193870019099938
332 POLARIZABILITY eigen: 7 5.195567217701443
333 POLARIZABILITY eigen: 8 5.197019276691524
334 POLARIZABILITY eigen: 9 5.197815418288458
335 POLARIZABILITY eigen: 10 5.19830921851353
336 POLARIZABILITY eigen: 11 5.19853502166394
337 POLARIZABILITY eigen: 12 5.704967980995052
338 POLARIZABILITY eigen: 13 5.728988746177183
339 POLARIZABILITY eigen: 14 5.730544029796606
340 POLARIZABILITY eigen: 15 5.731558061004314
341 POLARIZABILITY eigen: 16 5.731945167889938
342 POLARIZABILITY eigen: 17 5.733304791856477
343 POLARIZABILITY eigen: 18 5.733497081573247
344 POLARIZABILITY eigen: 19 5.8281381582586285
345 POLARIZABILITY eigen: 20 5.833952059197756
346 POLARIZABILITY eigen: 21 5.83608324746853
347 POLARIZABILITY eigen: 22 5.838728798384911
348 POLARIZABILITY eigen: 23 5.839088597167535
349 POLARIZABILITY eigen: 24 5.840478509887464
350 POLARIZABILITY eigen: 25 5.960888163310795
351 POLARIZABILITY eigen: 26 5.9638169689781115
352 POLARIZABILITY eigen: 27 5.966403691268347
353 POLARIZABILITY eigen: 28 5.967610906968966
354 POLARIZABILITY eigen: 29 5.9697791238653615
355 POLARIZABILITY eigen: 30 5.971153906734182
356 POLARIZABILITY eigen: 31 6.147793675046685
357 POLARIZABILITY eigen: 32 6.150136384911021
358 POLARIZABILITY eigen: 33 6.152092069233019
359 POLARIZABILITY eigen: 34 6.292902961472278
360 POLARIZABILITY eigen: 35 6.295148768242601
361 POLARIZABILITY eigen: 36 6.29867316363637
362 POLARIZABILITY eigen: 37 6.854196987525375
363 POLARIZABILITY eigen: 38 6.858636651757742
364 POLARIZABILITY eigen: 39 6.86000219635342
365 POLARIZABILITY eigen: 40 6.8634599774065705
366 POLARIZABILITY eigen: 41 6.863776449269174
367 POLARIZABILITY eigen: 42 6.865821367175406
368 POLARIZABILITY eigen: 43 7.05144470537306
369 POLARIZABILITY eigen: 44 7.0532768118136255
370 POLARIZABILITY eigen: 45 7.0545629421216836
371 POLARIZABILITY eigen: 46 7.3765273822594075
372 POLARIZABILITY eigen: 47 7.382008798329148
373 POLARIZABILITY eigen: 48 7.384318267840873
374 POLARIZABILITY eigen: 49 8.561905310019913
375 POLARIZABILITY eigen: 50 8.564197662580266
376 POLARIZABILITY eigen: 51 8.567194511905935
377 POLARIZABILITY eigen: 52 8.567978829675294
378 POLARIZABILITY eigen: 53 8.57240085403517
379 POLARIZABILITY eigen: 54 8.574531775035148
380 POLARIZABILITY eigen: 55 9.026151706664617
381 POLARIZABILITY eigen: 56 9.028839718776045
382 POLARIZABILITY eigen: 57 9.5778551618052
383 POLARIZABILITY eigen: 58 9.582093542077512
384 POLARIZABILITY eigen: 59 9.586132456993226
385 POLARIZABILITY eigen: 60 9.586734641336037
386 POLARIZABILITY eigen: 61 9.588359345639429
387 POLARIZABILITY eigen: 62 9.589299615917863
388 POLARIZABILITY eigen: 63 9.781240236356705
389 POLARIZABILITY eigen: 64 9.78533200697731
390 POLARIZABILITY eigen: 65 9.786378540637827
391 POLARIZABILITY eigen: 66 9.787323976214893
392 POLARIZABILITY eigen: 67 9.78997763821889
393 POLARIZABILITY eigen: 68 9.79191457291357
394 POLARIZABILITY eigen: 69 9.901639518511129
395 POLARIZABILITY eigen: 70 9.902111460633332
396 POLARIZABILITY eigen: 71 9.905898379860695
397 POLARIZABILITY eigen: 72 9.907872476816394
398 POLARIZABILITY eigen: 73 9.908609580618734
399 POLARIZABILITY eigen: 74 9.90919915675229
400 POLARIZABILITY eigen: 75 10.97112698757299
401 POLARIZABILITY eigen: 76 10.97299005675417
402 POLARIZABILITY eigen: 77 10.97532263356922
403 POLARIZABILITY eigen: 78 11.338482846124371
404 POLARIZABILITY eigen: 79 11.340983036589499
405 POLARIZABILITY eigen: 80 11.34375021314846
406 POLARIZABILITY eigen: 81 11.344702626817377
407 POLARIZABILITY eigen: 82 11.345362018730857
408 POLARIZABILITY eigen: 83 11.346897774151522
409 POLARIZABILITY eigen: 84 11.417646619666385
410 POLARIZABILITY eigen: 85 11.422071247011395
411 POLARIZABILITY eigen: 86 11.424269340134522
412 POLARIZABILITY eigen: 87 11.425284132482975
413 POLARIZABILITY eigen: 88 11.427148625171654
414 POLARIZABILITY eigen: 89 11.428748455860376
415 POLARIZABILITY eigen: 90 11.55848085161836
416 POLARIZABILITY eigen: 91 11.56406907723224
417 POLARIZABILITY eigen: 92 11.565444981476354
418 POLARIZABILITY eigen: 93 12.74207432267292
419 POLARIZABILITY eigen: 94 12.743316248715523
420 POLARIZABILITY eigen: 95 12.746483157800068
421 POLARIZABILITY eigen: 96 12.749832543115009
422 POLARIZABILITY eigen: 97 12.75092000987885
423 POLARIZABILITY eigen: 98 12.752438073134908
424 POLARIZABILITY eigen: 99 14.075608511079277
425 POLARIZABILITY eigen: 100 14.700259962320565
426 NGM MAX: 257 2096
427 Routine wannier_uterms : start
428 NGM MAX: 257 2096
429 uterms iiw 1
430 uterms jjw 1
431 USE RESTART: 1 LANCZOS RESTART:0
432 Routine pola_basis_lanczos
433 ATT1
434 ATT2
435 ATT1.0
436 ATT1.1
437 ATT1.2
438 ATT1.3
439 ATT1.1.1
440 ATT1.1.2
441 ATT1.1.3
442 ATT1.1.4
443 ATT1.1.5
444 ATT1.1.6
445 ATT1.3.1
446 ATT1.5
447 ATT1.6
448
449     Planes per process (custom) : nr3t =  15 npp =    8 ncplane =   225
450
451     Proc/  planes cols     G
452
453        1     8     61      513
454        2     7     60      508
455     tot     15    121     1021
456
457 ATT3
458 ATT4
459 pola_basis update merge-split 1 1
460 pola_basis update merge-split 2 1
461 pola_basis update merge-split 3 3
462 pola_basis update merge-split 4 3
463 pola_basis update merge-split 5 5
464 pola_basis update merge-split 6 5
465 pola_basis update merge-split 7 7
466 pola_basis update merge-split 8 7
467 pola_basis update merge-split 9 9
468 pola_basis update merge-split 10 9
469 pola_basis update merge-split 11 11
470 pola_basis update merge-split 12 11
471 pola_basis update merge-split 13 13
472 pola_basis update merge-split 14 13
473 pola_basis update merge-split 15 15
474 pola_basis update merge-split 16 15
475 USE RESTART: 1 LANCZOS_RESTART:1
476 EIGEN: 1 4.1760230431089274E-53
477 EIGEN: 101 486.6384417643854
478 orthonormalize_two_manifolds: basis dimension: 43
479 EIGEN: 1 -6.529409536497316E-55
480 EIGEN: 101 497.4334737618588
481 orthonormalize_two_manifolds: basis dimension: 62
482 EIGEN: 1 -4.459507139811527E-59
483 EIGEN: 101 489.64342563001173
484 orthonormalize_two_manifolds: basis dimension: 80
485 EIGEN: 1 -1.6947984362944375E-53
486 EIGEN: 101 479.03580884134254
487 orthonormalize_two_manifolds: basis dimension: 99
488 EIGEN: 1 3.421734181794452E-60
489 EIGEN: 101 476.2206199521778
490 orthonormalize_two_manifolds: basis dimension: 116
491 EIGEN: 1 1.0148165707690771E-56
492 EIGEN: 101 463.09325503989703
493 orthonormalize_two_manifolds: basis dimension: 133
494 EIGEN: 1 -9.627077191019179E-58
495 EIGEN: 101 425.95081139271423
496 orthonormalize_two_manifolds: basis dimension: 146
497 EIGEN: 1 3.178417267694947E-58
498 EIGEN: 101 449.49817695514616
499 orthonormalize_two_manifolds: basis dimension: 161
500 EIGEN: 1 8.130744265311063E-56
501 EIGEN: 101 427.7989453084153
502 orthonormalize_two_manifolds: basis dimension: 176
503 EIGEN: 1 3.94686406344037E-56
504 EIGEN: 101 413.04448920390826
505 orthonormalize_two_manifolds: basis dimension: 188
506 EIGEN: 1 -6.561279844676379E-56
507 EIGEN: 101 422.4578537606161
508 orthonormalize_two_manifolds: basis dimension: 203
509 EIGEN: 1 2.0670265669316944E-53
510 EIGEN: 101 420.7951830838149
511 orthonormalize_two_manifolds: basis dimension: 217
512 EIGEN: 1 -1.6344036529359043E-55
513 EIGEN: 101 360.40843455499913
514 orthonormalize_two_manifolds: basis dimension: 228
515 EIGEN: 1 3.2575472392282437E-55
516 EIGEN: 101 348.06405157703165
517 orthonormalize_two_manifolds: basis dimension: 238
518 EIGEN: 1 8.041799587555183E-53
519 EIGEN: 101 358.04357300032245
520 orthonormalize_two_manifolds: basis dimension: 247
521 lanczos_state: 1 1
522 lanczos_state: 1 1
523 USE RESTART: 1 LANCZOS_RESTART:2
524 Routine self_basis_lanczos
525 ATT1
526 ATT2
527 ATT1.0
528 ATT1.1
529 ATT1.2
530 ATT1.3
531 ATT1.1.1
532 ATT1.1.2
533 ATT1.1.3
534 ATT1.1.4
535 ATT1.1.5
536 ATT1.1.6
537 ATT1.3.1
538 ATT1.5
539 ATT1.6
540
541     Planes per process (custom) : nr3t =  15 npp =    8 ncplane =   225
542
543     Proc/  planes cols     G
544
545        1     8     61      513
546        2     7     60      508
547     tot     15    121     1021
548
549 ATT3
550 ATT4
551 do merge split 1 1
552 do merge split 2 1
553 do merge split 3 3
554 do merge split 4 3
555 do merge split 5 5
556 do merge split 6 5
557 do merge split 7 7
558 do merge split 8 7
559 do merge split 9 9
560 do merge split 10 9
561 do merge split 11 11
562 do merge split 12 11
563 do merge split 13 13
564 do merge split 14 13
565 do merge split 15 15
566 do merge split 16 15
567 do merge split 17 17
568 do merge split 18 17
569 do merge split 19 19
570 do merge split 20 19
571 do merge split 21 21
572 do merge split 22 21
573 do merge split 23 23
574 do merge split 24 23
575 do merge split 25 25
576 do merge split 26 25
577 do merge split 27 27
578 do merge split 28 27
579 do merge split 29 29
580 do merge split 30 29
581 do merge split 31 31
582 do merge split 32 31
583 USE RESTART: 1 LANCZOS_RESTART:3
584 EIGEN: 1 1.9601764656701396E-12
585 EIGEN: 101 0.0009083523836608671
586 orthonormalize_two_manifolds: basis dimension: 115
587 EIGEN: 1 1.3108293524070122E-12
588 EIGEN: 101 0.00048765439888847457
589 orthonormalize_two_manifolds: basis dimension: 128
590 EIGEN: 1 1.0829590662010292E-11
591 EIGEN: 101 0.0005178965599654347
592 orthonormalize_two_manifolds: basis dimension: 139
593 EIGEN: 1 5.681297602950374E-12
594 EIGEN: 101 0.0004764615579743083
595 orthonormalize_two_manifolds: basis dimension: 149
596 EIGEN: 1 1.2352048861888178E-12
597 EIGEN: 101 0.0003575025162049515
598 orthonormalize_two_manifolds: basis dimension: 158
599 EIGEN: 1 1.5018596453406526E-11
600 EIGEN: 101 0.00040999419770178626
601 orthonormalize_two_manifolds: basis dimension: 167
602 EIGEN: 1 4.3227513667577976E-11
603 EIGEN: 101 0.00048706090066602585
604 orthonormalize_two_manifolds: basis dimension: 181
605 EIGEN: 1 1.4064309111433243E-11
606 EIGEN: 101 0.00023618003462611497
607 orthonormalize_two_manifolds: basis dimension: 192
608 EIGEN: 1 3.460131501385882E-11
609 EIGEN: 101 0.00032951347626564305
610 orthonormalize_two_manifolds: basis dimension: 202
611 EIGEN: 1 8.560895134782505E-13
612 EIGEN: 101 0.0002538424368126868
613 orthonormalize_two_manifolds: basis dimension: 212
614 EIGEN: 1 1.2013888662346402E-12
615 EIGEN: 101 0.00025037287757776123
616 orthonormalize_two_manifolds: basis dimension: 220
617 EIGEN: 1 1.2688292821347168E-13
618 EIGEN: 101 0.00028773512574212516
619 orthonormalize_two_manifolds: basis dimension: 227
620 EIGEN: 1 3.639561379607801E-11
621 EIGEN: 101 0.00016519208643878466
622 orthonormalize_two_manifolds: basis dimension: 237
623 EIGEN: 1 1.4413061705526092E-11
624 EIGEN: 101 0.00013718285022918563
625 orthonormalize_two_manifolds: basis dimension: 246
626 EIGEN: 1 1.7014489357100586E-11
627 EIGEN: 101 0.000128487290753381
628 orthonormalize_two_manifolds: basis dimension: 254
629 EIGEN: 1 2.2323469285271722E-11
630 EIGEN: 101 0.000344942008911294
631 orthonormalize_two_manifolds: basis dimension: 264
632 EIGEN: 1 2.0277794921930836E-11
633 EIGEN: 101 0.0003042124749004351
634 orthonormalize_two_manifolds: basis dimension: 273
635 EIGEN: 1 2.2682199720222733E-11
636 EIGEN: 101 0.0002999251212921174
637 orthonormalize_two_manifolds: basis dimension: 280
638 EIGEN: 1 2.550324435611147E-11
639 EIGEN: 101 0.00027306348251554703
640 orthonormalize_two_manifolds: basis dimension: 287
641 EIGEN: 1 2.7730399386156934E-11
642 EIGEN: 101 0.00018514414120643195
643 orthonormalize_two_manifolds: basis dimension: 294
644 EIGEN: 1 9.3646351898692E-12
645 EIGEN: 101 0.00027262504722785647
646 orthonormalize_two_manifolds: basis dimension: 300
647 EIGEN: 1 1.694636620166525E-11
648 EIGEN: 101 0.0000485264834234616
649 orthonormalize_two_manifolds: basis dimension: 307
650 EIGEN: 1 2.172264404350237E-11
651 EIGEN: 101 0.000040478948394456285
652 orthonormalize_two_manifolds: basis dimension: 314
653 EIGEN: 1 2.3221610739910574E-11
654 EIGEN: 101 0.00003477459078842925
655 orthonormalize_two_manifolds: basis dimension: 321
656 EIGEN: 1 2.9707618831690874E-11
657 EIGEN: 101 0.00005847758696829841
658 orthonormalize_two_manifolds: basis dimension: 326
659 EIGEN: 1 1.1080269382136433E-11
660 EIGEN: 101 0.00010782001706659717
661 orthonormalize_two_manifolds: basis dimension: 327
662 EIGEN: 1 3.814483200230681E-11
663 EIGEN: 101 0.0001400692027009194
664 orthonormalize_two_manifolds: basis dimension: 340
665 EIGEN: 1 4.144455547036106E-11
666 EIGEN: 101 0.00018209418407802091
667 orthonormalize_two_manifolds: basis dimension: 351
668 EIGEN: 1 4.0801469468458804E-11
669 EIGEN: 101 0.0000429608136264815
670 orthonormalize_two_manifolds: basis dimension: 364
671 EIGEN: 1 9.051924107753462E-12
672 EIGEN: 101 0.0000454516772814007
673 orthonormalize_two_manifolds: basis dimension: 374
674 EIGEN: 1 9.203256437334678E-13
675 EIGEN: 101 0.000034199177563164736
676 orthonormalize_two_manifolds: basis dimension: 386
677 lanczos_state: 1 1
678 lanczos_state: 1 1
679 Total number of s vectors: 386
680 USE RESTART: 4 LANCZOS_RESTART /=3
681 Routine calculate_wing
682 ATT0.1
683 ATT0.2
684 ATT1
685 ATT2
686 ATT3
687 ATT4
688 Exchange energy 1 1 -1.230314563392938
689 Exchange energy 2 1 -1.1454168546714825
690 Exchange energy 3 1 -1.1454168549498094
691 Exchange energy 4 1 -1.1454169770688887
692 Exchange energy 5 1 -1.1454169781119585
693 Exchange energy 6 1 -1.1454169766754199
694 Exchange energy 7 1 -1.1454173993994863
695 Exchange energy 8 1 -1.0039892559925037
696 Exchange energy 9 1 -1.0039892569349038
697 Exchange energy 10 1 -1.0039892562855113
698 Exchange energy 11 1 -1.0039875074298426
699 Exchange energy 12 1 -1.003987508246912
700 Exchange energy 13 1 -1.003987508503201
701 Exchange energy 14 1 -1.0394662665704306
702 Exchange energy 15 1 -1.0394662666545023
703 Exchange energy 16 1 -1.0394662661566514
704 Exchange energy 17 1 -0.3009754440684699
705 Exchange energy 18 1 -0.3009754444220082
706 Exchange energy 19 1 -0.30097550057912004
707 Exchange energy 20 1 -0.30097550068875933
708 Exchange energy 21 1 -0.3009755004531663
709 Exchange energy 22 1 -0.30097558168614463
710 Exchange energy 23 1 -0.36468330892190837
711 Exchange energy 24 1 -0.36468330864679355
712 Exchange energy 25 1 -0.3646833087090482
713 Exchange energy 26 1 -0.36917280612657877
714 Exchange energy 27 1 -0.16429425318219007
715 Exchange energy 28 1 -0.29819299954311584
716 Exchange energy 29 1 -0.29819299973824004
717 Exchange energy 30 1 -0.2830427013086756
718 Exchange energy 31 1 -0.283042698954885
719 Exchange energy 32 1 -0.2830407969110809
720 USE RESTART: 5 LANCZOS_RESTART /=3
721 USE RESTART: 6 LANCZOS_RESTART /=3
722 PW4GWW COMPLETED
723