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Ticket #8587: squaricn.castep

File squaricn.castep, 76.3 KB (added by Samuel Jackson, 7 years ago)
Data file for testing

Line
1	+-------------------------------------------------+
2	\| \|
3	\| CCC AA SSS TTTTT EEEEE PPPP \|
4	\| C A A S T E P P \|
5	\| C AAAA SS T EEE PPPP \|
6	\| C A A S T E P \|
7	\| CCC A A SSS T EEEEE P \|
8	\| \|
9	+-------------------------------------------------+
10	\| \|
11	\| Welcome to Academic Release CASTEP version 6.1 \|
12	\| Ab Initio Total Energy Program \|
13	\| \|
14	\| Authors: \|
15	\| M. Segall, M. Probert, C. Pickard, P. Hasnip, \|
16	\| S. Clark, K. Refson, J. R. Yates, M. Payne \|
17	\| \|
18	\| Contributors: \|
19	\| P. Lindan, P. Haynes, J. White, V. Milman, \|
20	\| N. Govind, M. Gibson, P. Tulip, V. Cocula, \|
21	\| B. Montanari, D. Quigley, M. Glover, \|
22	\| L. Bernasconi, A. Perlov, M. Plummer, \|
23	\| E. McNellis, J. Meyer, J. Gale, D. Jochym \|
24	\| J. Aarons, B. Walker, R. Gillen \|
25	\| \|
26	\| Copyright (c) 2000 - 2012 \|
27	\| \|
28	\| Distributed under the terms of an \|
29	\| Agreement between the United Kingdom \|
30	\| Car-Parrinello (UKCP) Consortium, \|
31	\| Daresbury Laboratory and Accelrys, Inc. \|
32	\| \|
33	\| Please cite \|
34	\| \|
35	\| "First principles methods using CASTEP" \|
36	\| \|
37	\| Zeitschrift fuer Kristallographie \|
38	\| 220(5-6) pp. 567-570 (2005) \|
39	\| \|
40	\| S. J. Clark, M. D. Segall, C. J. Pickard, \|
41	\| P. J. Hasnip, M. J. Probert, K. Refson, \|
42	\| M. C. Payne \|
43	\| \|
44	\| in all publications arising from \|
45	\| your use of CASTEP \|
46	\| \|
47	+-------------------------------------------------+
48
49
50	Compiled for linux_x86_64_ifort12--platform-m on Wed Oct 31 12:23:41 2012
51	from source code version aea754e9a0be+ 2012-10-31
52	using fast optimisation, default FFTs and default LAPACK and BLAS.
53
54	+-------------------------------------------------+
55	\| \|
56	\| D D D D F F F F F P P P P T T T T T \|
57	\| D D F P P T \|
58	\| D D F F F F P P P P T \|
59	\| D D F P T \|
60	\| D D D D F P T \|
61	\| \|
62	+-------------------------------------------------+
63	\| \|
64	\| Welcome to Castep Linear Response (DFPT) \|
65	\| \|
66	\| Copyright (c) 2006 - 2012 \|
67	\| \|
68	\| Please cite the following publications in all \|
69	\| work arising from your use of CASTEP LR. \|
70	\| \|
71	\| K. Refson, S. J. Clark and P. R. Tulip \|
72	\| Variational density functional perturbation \|
73	\| theory for dielectrics and lattice dynamics \|
74	\| Phys. Rev. B 73(15), 155114 (2006) \|
75	+-------------------------------------------------+
76
77	Reading continuation data from model file squaricn.check
78
79	Pseudo atomic calculation performed for H 1s1
80
81	Converged in 19 iterations to a total energy of -12.4757 eV
82
83
84	Pseudo atomic calculation performed for C 2s2 2p2
85
86	Converged in 26 iterations to a total energy of -145.6078 eV
87
88
89	Pseudo atomic calculation performed for O 2s2 2p4
90
91	Converged in 33 iterations to a total energy of -423.8770 eV
92
93	Initialising basis set for model.
94	Reinitialising basis set for current geometry.
95	Continuing from previous run with ground state wavefunction.
96	Continuing from previous run with ground state density.
97	Info: PHONON_FINE_METHOD modified from INTERPOLATE to interpolation
98	Info: CALCULATE_RAMAN modified from F to T
99	Calculation parallelised over 132 processes.
100	Data is distributed by G-vector(33-way) and k-point(4-way)
101
102	********************************** Title **********************************
103
104
105	*************************** General Parameters ****************************
106
107	output verbosity : normal (1)
108	continuing from : squaricn.check
109	write checkpoint data to : squaricn.check
110	type of calculation : Phonon followed by E-field
111	stress calculation : on
112	density difference calculation : off
113	electron localisation func (ELF) calculation : off
114	Hirshfeld analysis : off
115	unlimited duration calculation
116	timing information : on
117	memory usage estimate : on
118	write final potential to formatted file : off
119	write final density to formatted file : off
120	write BibTeX reference list : on
121
122	output length unit : A
123	output mass unit : amu
124	output time unit : ps
125	output charge unit : e
126	output energy unit : eV
127	output force unit : eV/A
128	output velocity unit : A/ps
129	output pressure unit : GPa
130	output inv_length unit : 1/A
131	output frequency unit : cm-1
132	output force constant unit : eV/A**2
133	output volume unit : A**3
134	output IR intensity unit : (D/A)**2/amu
135	output dipole unit : D
136	output efield unit : eV/A/e
137	output entropy unit : J/mol/K
138
139	wavefunctions paging : none
140	random number generator seed : 54829500
141	data distribution : optimal for this architecture
142	optimization strategy : maximize speed(+++)
143
144	********************* Exchange-Correlation Parameters *********************
145
146	using functional : Perdew Burke Ernzerhof
147	Divergence correction : off
148	DFT+D: Semi-empirical dispersion correction : off
149
150	*********************** Pseudopotential Parameters ************************
151
152	pseudopotential representation : reciprocal space
153	<beta\|phi> representation : reciprocal space
154
155	************************** Basis Set Parameters ***************************
156
157	plane wave basis set cut-off : 800.0000 eV
158	size of standard grid : 2.0000
159	size of fine grid : 3.0000
160	size of fine gmax : 43.4715 1/A
161	largest prime factor in FFT : 5
162	finite basis set correction : none
163
164	************************** Electronic Parameters **************************
165
166	number of electrons : 84.00
167	net charge of system : 0.000
168	net spin of system : 0.000
169	number of up spins : 42.00
170	number of down spins : 42.00
171	treating system as non-spin-polarized
172	number of bands : 42
173
174	******************* Electronic Minimization Parameters ********************
175
176	Method: Treating system as non-metallic,
177	and number of SD steps : 1
178	and number of CG steps : 4
179
180	total energy / atom convergence tol. : 0.2500E-08 eV
181	eigen-energy convergence tolerance : 0.1190E-08 eV
182	max force / atom convergence tol. : ignored
183	convergence tolerance window : 3 cycles
184	max. number of SCF cycles : 100
185	periodic dipole correction : NONE
186
187	************************ Density Mixing Parameters ************************
188
189	density-mixing scheme : Broyden
190	max. length of mixing history : 7
191	charge density mixing amplitude : 0.8000
192	cut-off energy for mixing : 800.0 eV
193	charge density mixing g-vector : 1.500 1/A
194
195	********************* Population Analysis Parameters **********************
196
197	Population analysis with cutoff : 3.000 A
198
199	**************************** Phonon Parameters ****************************
200
201	phonon calculation method : linear response
202	phonon convergence tolerance : 0.1000E-04 eV/A**2
203	max. number of phonon cycles : 50
204	max. number of phonon CG steps : 0
205	convergence tolerance window : 2 cycles
206	DFPT solver method : AllBands (Gonze variational method)
207	preconditioning scheme : TPA
208	fine phonon calculation method : interpolation
209	non-periodic force constant method : Weighted cumulant sum
210	force constant cutoff scale factor : 1.0000
211	LO/TO splitting term : included
212	acoustic phonon sum rule : correct D(q) in recip-space
213	Born effective charges : calculated
214	Born charge sum rule : explicitly enforced
215	Raman intensities : calculated
216	Raman frequency window start : 0.000 eV
217	Raman frequency window stop : 1.000 eV
218	phonon k-points : use reduced set
219	phonon DOS : not calculated
220	backups results every : 3600 seconds
221
222	*************************** E-Field Parameters ****************************
223
224	E-field convergence tolerance : 0.1000E-04 A**3
225	DFPT solver method : AllBands (Gonze variational method)
226	ionic contribution to permittivity : included
227	treating system as a crystal,
228	=> ignoring 3 lowest modes when calculating ionic contribution to permittivity
229	calculation with frequency spacing : 0.4556E-05 cm-1
230	Q-factor for lineshape broadening : 50.0000
231	max. number of E-field cycles : 50
232	max. number of E-field CG steps : 0
233	convergence tolerance window : 2 cycles
234	band convergence tolerance : 0.1000E-05 eV
235
236	*******************************************************************************
237
238
239	-------------------------------
240	Unit Cell
241	-------------------------------
242	Real Lattice(A) Reciprocal Lattice(1/A)
243	6.1159907 0.0000000 -0.0106744 1.0273373 0.0000000 0.0000000
244	0.0000000 5.1490000 0.0000000 0.0000000 1.2202729 0.0000000
245	0.0000000 0.0000000 6.1300000 0.0017889 0.0000000 1.0249894
246
247	Lattice parameters(A) Cell Angles
248	a = 6.116000 alpha = 90.000000
249	b = 5.149000 beta = 90.100000
250	c = 6.130000 gamma = 90.000000
251
252	Current cell volume = 193.041277 A**3
253
254	-------------------------------
255	Cell Contents
256	-------------------------------
257	Total number of ions in cell = 20
258	Total number of species in cell = 3
259	Max number of any one species = 8
260
261	xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
262	x Element Atom Fractional coordinates of atoms x
263	x Number u v w x
264	x----------------------------------------------------------x
265	x H 1 0.268678 0.250000 0.716882 x
266	x H 2 -0.224470 0.250000 0.264238 x
267	x H 3 -0.268678 0.750000 -0.716882 x
268	x H 4 0.224470 0.750000 -0.264238 x
269	x C 1 0.189355 0.250000 0.080497 x
270	x C 2 0.094593 0.250000 0.300574 x
271	x C 3 0.307619 0.250000 0.397503 x
272	x C 4 0.411767 0.250000 0.182671 x
273	x C 5 -0.189355 0.750000 -0.080497 x
274	x C 6 -0.094593 0.750000 -0.300574 x
275	x C 7 -0.307619 0.750000 -0.397503 x
276	x C 8 -0.411767 0.750000 -0.182671 x
277	x O 1 0.113941 0.250000 -0.107172 x
278	x O 2 -0.097627 0.250000 0.383828 x
279	x O 3 0.387987 0.250000 0.591132 x
280	x O 4 0.601154 0.250000 0.110961 x
281	x O 5 -0.113941 0.750000 0.107172 x
282	x O 6 0.097627 0.750000 -0.383828 x
283	x O 7 -0.387987 0.750000 -0.591132 x
284	x O 8 -0.601154 0.750000 -0.110961 x
285	xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
286
287
288	No user defined ionic velocities
289
290	-------------------------------
291	Details of Species
292	-------------------------------
293
294	Mass of species in AMU
295	H 1.0079400
296	C 12.0107000
297	O 15.9994000
298
299	Electric Quadrupole Moment (Barn)
300	H 0.0028600 Isotope 2
301	C 0.0332700 Isotope 11
302	O -0.0255800 Isotope 17
303
304	Files used for pseudopotentials:
305	H /apps/contrib/castep/pseudopotentials/h-optgga1.recpot
306	C /apps/contrib/castep/pseudopotentials/c-optgga2.recpot
307	O /apps/contrib/castep/pseudopotentials/o-optgga1.recpot
308
309	-------------------------------
310	k-Points For BZ Sampling
311	-------------------------------
312	MP grid size for SCF calculation is 4 4 4
313	Number of kpoints used = 16
314
315	+++++++++++++++++++++++++++++++++++++++++++++++++++++++
316	+ Number Fractional coordinates Weight +
317	+-----------------------------------------------------+
318	+ 1 -0.375000 -0.375000 -0.375000 0.0625000 +
319	+ 2 -0.375000 -0.375000 -0.125000 0.0625000 +
320	+ 3 -0.375000 -0.125000 0.375000 0.0625000 +
321	+ 4 -0.375000 0.125000 -0.375000 0.0625000 +
322	+ 5 -0.375000 0.125000 0.125000 0.0625000 +
323	+ 6 -0.125000 -0.375000 -0.375000 0.0625000 +
324	+ 7 -0.125000 0.375000 0.375000 0.0625000 +
325	+ 8 0.125000 -0.375000 -0.125000 0.0625000 +
326	+ 9 0.125000 -0.375000 0.125000 0.0625000 +
327	+ 10 0.125000 -0.125000 -0.375000 0.0625000 +
328	+ 11 0.125000 -0.125000 -0.125000 0.0625000 +
329	+ 12 0.125000 -0.125000 0.125000 0.0625000 +
330	+ 13 0.125000 -0.125000 0.375000 0.0625000 +
331	+ 14 0.375000 0.125000 0.125000 0.0625000 +
332	+ 15 0.375000 0.375000 -0.375000 0.0625000 +
333	+ 16 0.375000 0.375000 -0.125000 0.0625000 +
334	+++++++++++++++++++++++++++++++++++++++++++++++++++++++
335
336	-------------------------------
337	Symmetry and Constraints
338	-------------------------------
339
340	Number of symmetry operations = 4
341	There are no ionic constraints specified or generated for this cell
342	Maximum deviation from symmetry = 0.00000 ANG
343	Point group of crystal = 5: C2h, 2/m, 2/m
344	Set iprint > 1 for details on symmetry rotations/translations
345
346	Centre of mass is NOT constrained
347
348	Number of cell constraints= 6
349	Cell constraints are: 0 0 0 0 0 0
350
351	External pressure/stress (GPa)
352	0.00000 0.00000 0.00000
353	0.00000 0.00000
354	0.00000
355	Restarting Phonon calculation: Frequencies for q-points 1 to 1 recovered from .check file.
356
357	==============================================================================
358	+ Vibrational Frequencies +
359	+ ----------------------- +
360	+ +
361	+ Performing frequency calculation at 1 wavevector (q-pt ) +
362	+ ========================================================================== +
363	+ +
364	+============================================================================+
365	+ Raman Intensity Progress Report +
366	+----------------------------------------------------------------------------+
367	+ RAMAN: Not a continuation; generating Raman intensities from beginning +
368	+----------------------------------------------------------------------------+
369	+ Mode 1: not Raman active; calculation not required +
370	+ Mode 2: not Raman active; calculation not required +
371	+ Mode 3: not Raman active; calculation not required +
372	+ Mode 4: performing Raman intensity calculation +
373	+ Mode number: 4 completed; time taken: 316.60 seconds +
374	+ Mode 5: performing Raman intensity calculation +
375	+ Mode number: 5 completed; time taken: 316.51 seconds +
376	+ Mode 6: not Raman active; calculation not required +
377	+ Mode 7: not Raman active; calculation not required +
378	+ Mode 8: performing Raman intensity calculation +
379	+ Mode number: 8 completed; time taken: 569.24 seconds +
380	+ Mode 9: performing Raman intensity calculation +
381	+ Mode number: 9 completed; time taken: 564.65 seconds +
382	+ Mode 10: performing Raman intensity calculation +
383	+ Mode number: 10 completed; time taken: 571.43 seconds +
384	+ Mode 11: performing Raman intensity calculation +
385	+ Mode number: 11 completed; time taken: 565.38 seconds +
386	+ Mode 12: not Raman active; calculation not required +
387	+ Mode 13: not Raman active; calculation not required +
388	+ Mode 14: performing Raman intensity calculation +
389	+ Mode number: 14 completed; time taken: 566.69 seconds +
390	+ Mode 15: not Raman active; calculation not required +
391	+ Mode 16: performing Raman intensity calculation +
392	+ Mode number: 16 completed; time taken: 311.08 seconds +
393	+ Checkpointing..... +
394
395	Writing model to squaricn.check
396	+ Mode 17: performing Raman intensity calculation +
397	+ Mode number: 17 completed; time taken: 308.15 seconds +
398	+ Mode 18: not Raman active; calculation not required +
399	+ Mode 19: not Raman active; calculation not required +
400	+ Mode 20: performing Raman intensity calculation +
401	+ Mode number: 20 completed; time taken: 307.45 seconds +
402	+ Mode 21: not Raman active; calculation not required +
403	+ Mode 22: performing Raman intensity calculation +
404	+ Mode number: 22 completed; time taken: 309.03 seconds +
405	+ Mode 23: not Raman active; calculation not required +
406	+ Mode 24: not Raman active; calculation not required +
407	+ Mode 25: performing Raman intensity calculation +
408	+ Mode number: 25 completed; time taken: 569.62 seconds +
409	+ Mode 26: performing Raman intensity calculation +
410	+ Mode number: 26 completed; time taken: 569.72 seconds +
411	+ Mode 27: not Raman active; calculation not required +
412	+ Mode 28: performing Raman intensity calculation +
413	+ Mode number: 28 completed; time taken: 310.22 seconds +
414	+ Mode 29: not Raman active; calculation not required +
415	+ Mode 30: performing Raman intensity calculation +
416	+ Mode number: 30 completed; time taken: 309.20 seconds +
417	+ Mode 31: not Raman active; calculation not required +
418	+ Mode 32: performing Raman intensity calculation +
419	+ Mode number: 32 completed; time taken: 566.15 seconds +
420	+ Mode 33: not Raman active; calculation not required +
421	+ Mode 34: performing Raman intensity calculation +
422	+ Mode number: 34 completed; time taken: 315.00 seconds +
423	+ Mode 35: performing Raman intensity calculation +
424	+ Mode number: 35 completed; time taken: 318.68 seconds +
425	+ Checkpointing..... +
426
427	Writing model to squaricn.check
428	+ Mode 36: not Raman active; calculation not required +
429	+ Mode 37: performing Raman intensity calculation +
430	+ Mode number: 37 completed; time taken: 318.27 seconds +
431	+ Mode 38: not Raman active; calculation not required +
432	+ Mode 39: not Raman active; calculation not required +
433	+ Mode 40: performing Raman intensity calculation +
434	+ Mode number: 40 completed; time taken: 587.03 seconds +
435	+ Mode 41: performing Raman intensity calculation +
436	+ Mode number: 41 completed; time taken: 318.08 seconds +
437	+ Mode 42: not Raman active; calculation not required +
438	+ Mode 43: performing Raman intensity calculation +
439	+ Mode number: 43 completed; time taken: 579.75 seconds +
440	+ Mode 44: not Raman active; calculation not required +
441	+ Mode 45: not Raman active; calculation not required +
442	+ Mode 46: performing Raman intensity calculation +
443	+ Mode number: 46 completed; time taken: 318.71 seconds +
444	+ Mode 47: not Raman active; calculation not required +
445	+ Mode 48: performing Raman intensity calculation +
446	+ Mode number: 48 completed; time taken: 317.58 seconds +
447	+ Mode 49: not Raman active; calculation not required +
448	+ Mode 50: performing Raman intensity calculation +
449	+ Mode number: 50 completed; time taken: 316.10 seconds +
450	+ Mode 51: not Raman active; calculation not required +
451	+ Mode 52: performing Raman intensity calculation +
452	+ Mode number: 52 completed; time taken: 317.72 seconds +
453	+ Mode 53: performing Raman intensity calculation +
454	+ Mode number: 53 completed; time taken: 318.98 seconds +
455	+ Mode 54: not Raman active; calculation not required +
456	+ Mode 55: performing Raman intensity calculation +
457	+ Mode number: 55 completed; time taken: 317.26 seconds +
458	+ Checkpointing..... +
459
460	Writing model to squaricn.check
461	+ Mode 56: not Raman active; calculation not required +
462	+ Mode 57: not Raman active; calculation not required +
463	+ Mode 58: performing Raman intensity calculation +
464	+ Mode number: 58 completed; time taken: 318.40 seconds +
465	+ Mode 59: not Raman active; calculation not required +
466	+ Mode 60: performing Raman intensity calculation +
467	+ Mode number: 60 completed; time taken: 317.20 seconds +
468	+----------------------------------------------------------------------------+
469	+ E N D O F R A M A N I N T E N S I T Y C A L C U L A T I O N +
470	+ Raman intensity calculation completed in 12016.04 seconds +
471	+============================================================================+
472	+ -------------------------------------------------------------------------- +
473	+ q-pt= 1 ( 0.000000 0.000000 0.000000) 1.0000000000 +
474	+ -------------------------------------------------------------------------- +
475	+ Acoustic sum rule correction < 33.300264 cm-1 applied +
476	+ N Frequency irrep. ir intensity active raman intensity active +
477	+ (cm-1) ((D/A)2/amu) (A4) +
478	+ +
479	+ 1 -0.051481 a 0.0000000 N 0.0000000 N +
480	+ 2 -0.041805 b 0.0000000 N 0.0000000 N +
481	+ 3 -0.029502 a 0.0000000 N 0.0000000 N +
482	+ 4 79.940273 c 0.0000000 N 0.3234903 Y +
483	+ 5 92.224993 c 0.0000000 N 0.5855679 Y +
484	+ 6 144.416293 b 0.0522532 Y 0.0000000 N +
485	+ 7 145.924549 b 0.0138368 Y 0.0000000 N +
486	+ 8 147.207747 d 0.0000000 N 0.8824386 Y +
487	+ 9 158.415980 d 0.0000000 N 5.5830014 Y +
488	+ 10 171.283284 d 0.0000000 N 39.6306071 Y +
489	+ 11 175.183597 d 0.0000000 N 34.5092642 Y +
490	+ 12 185.739128 b 0.0001192 Y 0.0000000 N +
491	+ 13 253.655078 b 1.8741923 Y 0.0000000 N +
492	+ 14 268.684926 d 0.0000000 N 0.1213805 Y +
493	+ 15 271.190147 a 27.0369490 Y 0.0000000 N +
494	+ 16 278.291881 c 0.0000000 N 19.4733705 Y +
495	+ 17 307.781519 c 0.0000000 N 12.9688058 Y +
496	+ 18 309.983933 a 3.7032418 Y 0.0000000 N +
497	+ 19 323.903251 a 2.4663812 Y 0.0000000 N +
498	+ 20 326.372575 c 0.0000000 N 0.8265039 Y +
499	+ 21 415.143018 a 29.6248470 Y 0.0000000 N +
500	+ 22 418.713562 c 0.0000000 N 161.5063963 Y +
501	+ 23 609.121114 b 0.0203291 Y 0.0000000 N +
502	+ 24 610.311458 b 0.0110255 Y 0.0000000 N +
503	+ 25 613.283456 d 0.0000000 N 31.0680454 Y +
504	+ 26 614.533930 d 0.0000000 N 27.3492219 Y +
505	+ 27 621.281116 a 13.6178905 Y 0.0000000 N +
506	+ 28 624.860460 c 0.0000000 N 185.9072537 Y +
507	+ 29 725.511704 a 8.2961742 Y 0.0000000 N +
508	+ 30 729.411176 c 0.0000000 N 687.3803243 Y +
509	+ 31 768.901416 b 0.0001335 Y 0.0000000 N +
510	+ 32 774.092089 d 0.0000000 N 1.2635998 Y +
511	+ 33 851.974980 a 4.1715005 Y 0.0000000 N +
512	+ 34 853.145281 c 0.0000000 N 4.9831085 Y +
513	+ 35 1039.239327 c 0.0000000 N 109.2692704 Y +
514	+ 36 1039.595498 a 1.5554912 Y 0.0000000 N +
515	+ 37 1051.472521 c 0.0000000 N 18.7599813 Y +
516	+ 38 1052.136156 a 0.3514577 Y 0.0000000 N +
517	+ 39 1060.175976 b 16.2218175 Y 0.0000000 N +
518	+ 40 1073.991428 d 0.0000000 N 0.3525363 Y +
519	+ 41 1147.314035 c 0.0000000 N 647.0817875 Y +
520	+ 42 1148.976016 a 4.2179389 Y 0.0000000 N +
521	+ 43 1180.102819 d 0.0000000 N 0.2443914 Y +
522	+ 44 1194.465983 b 0.0201294 Y 0.0000000 N +
523	+ 45 1322.235336 a 305.5709984 Y 0.0000000 N +
524	+ 46 1332.881703 c 0.0000000 N 515.7324459 Y +
525	+ 47 1336.547725 a 287.8796785 Y 0.0000000 N +
526	+ 48 1349.724931 c 0.0000000 N 1024.1694753 Y +
527	+ 49 1542.155165 a 25.3825026 Y 0.0000000 N +
528	+ 50 1549.043150 c 0.0000000 N 14.5489613 Y +
529	+ 51 1558.519100 a 41.7777938 Y 0.0000000 N +
530	+ 52 1562.252437 c 0.0000000 N 186.5442692 Y +
531	+ 53 1587.427893 c 0.0000000 N 547.4970929 Y +
532	+ 54 1611.177716 a 26.2314583 Y 0.0000000 N +
533	+ 55 1797.455407 c 0.0000000 N 108.5452086 Y +
534	+ 56 1802.953294 a 10.2139650 Y 0.0000000 N +
535	+ 57 2048.219853 a 210.6668488 Y 0.0000000 N +
536	+ 58 2077.104068 c 0.0000000 N 998.8214983 Y +
537	+ 59 2096.028163 a 222.0679766 Y 0.0000000 N +
538	+ 60 2121.406092 c 0.0000000 N 1413.7464823 Y +
539	+ .......................................................................... +
540	+ Character table from group theory analysis of eigenvectors +
541	+ Point Group = 5, C2h +
542	+ .......................................................................... +
543	+ Rep Mul \| E 2 I m +
544	+ \| ---------------- +
545	+ a Bu 20 \| 1 -1 -1 1 +
546	+ b Au 10 \| 1 1 -1 -1 +
547	+ c Ag 20 \| 1 1 1 1 +
548	+ d Bg 10 \| 1 -1 1 -1 +
549	+ -------------------------------------------------------------------------- +
550	+ q-pt= 1 ( 0.000000 0.000000 0.000000) 1.0000000000 +
551	+ q->0 along ( 0.000000 0.000000 1.000000) +
552	+ -------------------------------------------------------------------------- +
553	+ Acoustic sum rule correction < 33.300264 cm-1 applied +
554	+ N Frequency irrep. ir intensity active raman active +
555	+ (cm-1) ((D/A)**2/amu) +
556	+ +
557	+ 1 -0.051432 a 0.0000000 N N +
558	+ 2 -0.041805 b 0.0000000 N N +
559	+ 3 1.765845 a 0.0000000 N N +
560	+ 4 79.940273 c 0.0000000 N Y +
561	+ 5 92.224993 c 0.0000000 N Y +
562	+ 6 144.416293 b 0.0522532 Y N +
563	+ 7 145.924549 b 0.0138368 Y N +
564	+ 8 147.207747 d 0.0000000 N Y +
565	+ 9 158.415980 d 0.0000000 N Y +
566	+ 10 171.283284 d 0.0000000 N Y +
567	+ 11 175.183597 d 0.0000000 N Y +
568	+ 12 185.739128 b 0.0001192 Y N +
569	+ 13 253.655078 b 1.8741923 Y N +
570	+ 14 268.684926 d 0.0000000 N Y +
571	+ 15 278.291881 c 0.0000000 N Y +
572	+ 16 295.173620 a 23.0983593 Y N +
573	+ 17 307.781519 c 0.0000000 N Y +
574	+ 18 313.754293 a 0.6548619 Y N +
575	+ 19 324.202936 a 3.5787273 Y N +
576	+ 20 326.372575 c 0.0000000 N Y +
577	+ 21 418.713562 c 0.0000000 N Y +
578	+ 22 451.726210 a 12.7679237 Y N +
579	+ 23 609.121114 b 0.0203291 Y N +
580	+ 24 610.311458 b 0.0110255 Y N +
581	+ 25 613.283456 d 0.0000000 N Y +
582	+ 26 614.533930 d 0.0000000 N Y +
583	+ 27 624.860460 c 0.0000000 N Y +
584	+ 28 632.715579 a 10.4968361 Y N +
585	+ 29 728.405408 a 6.0533479 Y N +
586	+ 30 729.411176 c 0.0000000 N Y +
587	+ 31 768.901416 b 0.0001335 Y N +
588	+ 32 774.092089 d 0.0000000 N Y +
589	+ 33 852.764129 a 3.5452437 Y N +
590	+ 34 853.145281 c 0.0000000 N Y +
591	+ 35 1039.239327 c 0.0000000 N Y +
592	+ 36 1040.422027 a 0.4307082 Y N +
593	+ 37 1051.472521 c 0.0000000 N Y +
594	+ 38 1052.136165 a 0.3515722 Y N +
595	+ 39 1060.175976 b 16.2218175 Y N +
596	+ 40 1073.991428 d 0.0000000 N Y +
597	+ 41 1147.314035 c 0.0000000 N Y +
598	+ 42 1148.981063 a 4.2030988 Y N +
599	+ 43 1180.102819 d 0.0000000 N Y +
600	+ 44 1194.465983 b 0.0201294 Y N +
601	+ 45 1323.460782 a 311.6073878 Y N +
602	+ 46 1332.881703 c 0.0000000 N Y +
603	+ 47 1349.724931 c 0.0000000 N Y +
604	+ 48 1488.278366 a 46.8704494 Y N +
605	+ 49 1542.864915 a 24.9931513 Y N +
606	+ 50 1549.043150 c 0.0000000 N Y +
607	+ 51 1562.252437 c 0.0000000 N Y +
608	+ 52 1587.427893 c 0.0000000 N Y +
609	+ 53 1596.432276 a 26.9065690 Y N +
610	+ 54 1664.677603 a 106.9815070 Y N +
611	+ 55 1797.455407 c 0.0000000 N Y +
612	+ 56 1804.280381 a 11.0164377 Y N +
613	+ 57 2054.424798 a 207.7574060 Y N +
614	+ 58 2077.104068 c 0.0000000 N Y +
615	+ 59 2121.406092 c 0.0000000 N Y +
616	+ 60 2308.305845 a 423.5226454 Y N +
617	+ .......................................................................... +
618	+ Character table from group theory analysis of eigenvectors +
619	+ Point Group = 5, C2h +
620	+ (Due to LO/TO splitting this character table may not contain some symmetry +
621	+ operations of the full crystallographic point group. Additional +
622	+ representations may be also be present corresponding to split LO modes. +
623	+ A conventional analysis can be generated by specifying an additional null +
624	+ (all zero) field direction or one along any unique crystallographic axis +
625	+ in %BLOCK PHONON_GAMMA_DIRECTIONS in <seedname>.cell.) +
626	+ .......................................................................... +
627	+ Rep Mul \| E 2 I m +
628	+ \| ---------------- +
629	+ a Bu 20 \| 1 -1 -1 1 +
630	+ b Au 10 \| 1 1 -1 -1 +
631	+ c Ag 20 \| 1 1 1 1 +
632	+ d Bg 10 \| 1 -1 1 -1 +
633	==============================================================================
634
635	==============================================================================
636	+ Raman Intensity Tensors +
637	+----------------------------------------------------------------------------+
638	+ Mode number: 1 Raman tensor Depolarisation Ratio +
639	+ 0.0000 0.0000 0.0000 0.000000 +
640	+ 0.0000 0.0000 0.0000 +
641	+ 0.0000 0.0000 0.0000 +
642	+ +
643	+ Mode number: 2 Raman tensor Depolarisation Ratio +
644	+ 0.0000 0.0000 0.0000 0.000000 +
645	+ 0.0000 0.0000 0.0000 +
646	+ 0.0000 0.0000 0.0000 +
647	+ +
648	+ Mode number: 3 Raman tensor Depolarisation Ratio +
649	+ 0.0000 0.0000 0.0000 0.000000 +
650	+ 0.0000 0.0000 0.0000 +
651	+ 0.0000 0.0000 0.0000 +
652	+ +
653	+ Mode number: 4 Raman tensor Depolarisation Ratio +
654	+ -0.0647 0.0000 -0.0419 0.710447 +
655	+ 0.0000 0.0213 0.0000 +
656	+ -0.0419 0.0000 0.0198 +
657	+ +
658	+ Mode number: 5 Raman tensor Depolarisation Ratio +
659	+ -0.0532 0.0000 -0.0265 0.748107 +
660	+ 0.0000 -0.0391 0.0000 +
661	+ -0.0265 0.0000 0.0992 +
662	+ +
663	+ Mode number: 6 Raman tensor Depolarisation Ratio +
664	+ 0.0000 0.0000 0.0000 0.000000 +
665	+ 0.0000 0.0000 0.0000 +
666	+ 0.0000 0.0000 0.0000 +
667	+ +
668	+ Mode number: 7 Raman tensor Depolarisation Ratio +
669	+ 0.0000 0.0000 0.0000 0.000000 +
670	+ 0.0000 0.0000 0.0000 +
671	+ 0.0000 0.0000 0.0000 +
672	+ +
673	+ Mode number: 8 Raman tensor Depolarisation Ratio +
674	+ -0.0029 -0.0611 0.0013 0.748218 +
675	+ -0.0611 0.0001 -0.0895 +
676	+ 0.0013 -0.0895 -0.0055 +
677	+ +
678	+ Mode number: 9 Raman tensor Depolarisation Ratio +
679	+ -0.0028 0.0186 0.0016 0.749805 +
680	+ 0.0186 0.0001 -0.2722 +
681	+ 0.0016 -0.2722 -0.0041 +
682	+ +
683	+ Mode number: 10 Raman tensor Depolarisation Ratio +
684	+ -0.0021 0.6459 0.0003 0.749983 +
685	+ 0.6459 -0.0002 0.3337 +
686	+ 0.0003 0.3337 -0.0032 +
687	+ +
688	+ Mode number: 11 Raman tensor Depolarisation Ratio +
689	+ -0.0015 -0.3495 0.0011 0.749981 +
690	+ -0.3495 0.0002 0.5814 +
691	+ 0.0011 0.5814 -0.0040 +
692	+ +
693	+ Mode number: 12 Raman tensor Depolarisation Ratio +
694	+ 0.0000 0.0000 0.0000 0.000000 +
695	+ 0.0000 0.0000 0.0000 +
696	+ 0.0000 0.0000 0.0000 +
697	+ +
698	+ Mode number: 13 Raman tensor Depolarisation Ratio +
699	+ 0.0000 0.0000 0.0000 0.000000 +
700	+ 0.0000 0.0000 0.0000 +
701	+ 0.0000 0.0000 0.0000 +
702	+ +
703	+ Mode number: 14 Raman tensor Depolarisation Ratio +
704	+ -0.0039 -0.0393 0.0010 0.741445 +
705	+ -0.0393 -0.0003 0.0076 +
706	+ 0.0010 0.0076 -0.0024 +
707	+ +
708	+ Mode number: 15 Raman tensor Depolarisation Ratio +
709	+ 0.0000 0.0000 0.0000 0.000000 +
710	+ 0.0000 0.0000 0.0000 +
711	+ 0.0000 0.0000 0.0000 +
712	+ +
713	+ Mode number: 16 Raman tensor Depolarisation Ratio +
714	+ -0.3030 0.0000 0.0970 0.343457 +
715	+ 0.0000 0.1946 0.0000 +
716	+ 0.0970 0.0000 -0.5549 +
717	+ +
718	+ Mode number: 17 Raman tensor Depolarisation Ratio +
719	+ 0.3941 0.0000 0.0261 0.746920 +
720	+ 0.0000 -0.0006 0.0000 +
721	+ 0.0261 0.0000 -0.4347 +
722	+ +
723	+ Mode number: 18 Raman tensor Depolarisation Ratio +
724	+ 0.0000 0.0000 0.0000 0.000000 +
725	+ 0.0000 0.0000 0.0000 +
726	+ 0.0000 0.0000 0.0000 +
727	+ +
728	+ Mode number: 19 Raman tensor Depolarisation Ratio +
729	+ 0.0000 0.0000 0.0000 0.000000 +
730	+ 0.0000 0.0000 0.0000 +
731	+ 0.0000 0.0000 0.0000 +
732	+ +
733	+ Mode number: 20 Raman tensor Depolarisation Ratio +
734	+ -0.0025 0.0000 0.0703 0.716226 +
735	+ 0.0000 0.0938 0.0000 +
736	+ 0.0703 0.0000 -0.0565 +
737	+ +
738	+ Mode number: 21 Raman tensor Depolarisation Ratio +
739	+ 0.0000 0.0000 0.0000 0.000000 +
740	+ 0.0000 0.0000 0.0000 +
741	+ 0.0000 0.0000 0.0000 +
742	+ +
743	+ Mode number: 22 Raman tensor Depolarisation Ratio +
744	+ -1.3327 0.0000 -0.6216 0.749993 +
745	+ 0.0000 0.0138 0.0000 +
746	+ -0.6216 0.0000 1.3260 +
747	+ +
748	+ Mode number: 23 Raman tensor Depolarisation Ratio +
749	+ 0.0000 0.0000 0.0000 0.000000 +
750	+ 0.0000 0.0000 0.0000 +
751	+ 0.0000 0.0000 0.0000 +
752	+ +
753	+ Mode number: 24 Raman tensor Depolarisation Ratio +
754	+ 0.0000 0.0000 0.0000 0.000000 +
755	+ 0.0000 0.0000 0.0000 +
756	+ 0.0000 0.0000 0.0000 +
757	+ +
758	+ Mode number: 25 Raman tensor Depolarisation Ratio +
759	+ -0.0026 0.4019 0.0016 0.749974 +
760	+ 0.4019 0.0000 0.5027 +
761	+ 0.0016 0.5027 -0.0033 +
762	+ +
763	+ Mode number: 26 Raman tensor Depolarisation Ratio +
764	+ -0.0040 -0.4983 0.0014 0.749884 +
765	+ -0.4983 0.0000 0.3411 +
766	+ 0.0014 0.3411 -0.0076 +
767	+ +
768	+ Mode number: 27 Raman tensor Depolarisation Ratio +
769	+ 0.0000 0.0000 0.0000 0.000000 +
770	+ 0.0000 0.0000 0.0000 +
771	+ 0.0000 0.0000 0.0000 +
772	+ +
773	+ Mode number: 28 Raman tensor Depolarisation Ratio +
774	+ 1.3742 0.0000 -0.7751 0.749993 +
775	+ 0.0000 -0.0002 0.0000 +
776	+ -0.7751 0.0000 -1.3667 +
777	+ +
778	+ Mode number: 29 Raman tensor Depolarisation Ratio +
779	+ 0.0000 0.0000 0.0000 0.000000 +
780	+ 0.0000 0.0000 0.0000 +
781	+ 0.0000 0.0000 0.0000 +
782	+ +
783	+ Mode number: 30 Raman tensor Depolarisation Ratio +
784	+ 2.6004 0.0000 -0.0081 0.063851 +
785	+ 0.0000 0.6101 0.0000 +
786	+ -0.0081 0.0000 2.5432 +
787	+ +
788	+ Mode number: 31 Raman tensor Depolarisation Ratio +
789	+ 0.0000 0.0000 0.0000 0.000000 +
790	+ 0.0000 0.0000 0.0000 +
791	+ 0.0000 0.0000 0.0000 +
792	+ +
793	+ Mode number: 32 Raman tensor Depolarisation Ratio +
794	+ -0.0032 -0.0812 0.0020 0.748903 +
795	+ -0.0812 0.0001 -0.1011 +
796	+ 0.0020 -0.1011 -0.0046 +
797	+ +
798	+ Mode number: 33 Raman tensor Depolarisation Ratio +
799	+ 0.0000 0.0000 0.0000 0.000000 +
800	+ 0.0000 0.0000 0.0000 +
801	+ 0.0000 0.0000 0.0000 +
802	+ +
803	+ Mode number: 34 Raman tensor Depolarisation Ratio +
804	+ 0.2298 0.0000 0.0268 0.239561 +
805	+ 0.0000 -0.0670 0.0000 +
806	+ 0.0268 0.0000 0.2286 +
807	+ +
808	+ Mode number: 35 Raman tensor Depolarisation Ratio +
809	+ 0.2868 0.0000 1.0766 0.716133 +
810	+ 0.0000 0.0125 0.0000 +
811	+ 1.0766 0.0000 -0.7005 +
812	+ +
813	+ Mode number: 36 Raman tensor Depolarisation Ratio +
814	+ 0.0000 0.0000 0.0000 0.000000 +
815	+ 0.0000 0.0000 0.0000 +
816	+ 0.0000 0.0000 0.0000 +
817	+ +
818	+ Mode number: 37 Raman tensor Depolarisation Ratio +
819	+ 0.2855 0.0000 0.1012 0.596828 +
820	+ 0.0000 -0.0375 0.0000 +
821	+ 0.1012 0.0000 -0.6146 +
822	+ +
823	+ Mode number: 38 Raman tensor Depolarisation Ratio +
824	+ 0.0000 0.0000 0.0000 0.000000 +
825	+ 0.0000 0.0000 0.0000 +
826	+ 0.0000 0.0000 0.0000 +
827	+ +
828	+ Mode number: 39 Raman tensor Depolarisation Ratio +
829	+ 0.0000 0.0000 0.0000 0.000000 +
830	+ 0.0000 0.0000 0.0000 +
831	+ 0.0000 0.0000 0.0000 +
832	+ +
833	+ Mode number: 40 Raman tensor Depolarisation Ratio +
834	+ -0.0036 -0.0574 -0.0013 0.745946 +
835	+ -0.0574 -0.0006 -0.0373 +
836	+ -0.0013 -0.0373 -0.0036 +
837	+ +
838	+ Mode number: 41 Raman tensor Depolarisation Ratio +
839	+ 1.8224 0.0000 2.4954 0.734487 +
840	+ 0.0000 0.0264 0.0000 +
841	+ 2.4954 0.0000 -1.1913 +
842	+ +
843	+ Mode number: 42 Raman tensor Depolarisation Ratio +
844	+ 0.0000 0.0000 0.0000 0.000000 +
845	+ 0.0000 0.0000 0.0000 +
846	+ 0.0000 0.0000 0.0000 +
847	+ +
848	+ Mode number: 43 Raman tensor Depolarisation Ratio +
849	+ -0.0025 -0.0480 -0.0027 0.748112 +
850	+ -0.0480 -0.0007 0.0306 +
851	+ -0.0027 0.0306 -0.0013 +
852	+ +
853	+ Mode number: 44 Raman tensor Depolarisation Ratio +
854	+ 0.0000 0.0000 0.0000 0.000000 +
855	+ 0.0000 0.0000 0.0000 +
856	+ 0.0000 0.0000 0.0000 +
857	+ +
858	+ Mode number: 45 Raman tensor Depolarisation Ratio +
859	+ 0.0000 0.0000 0.0000 0.000000 +
860	+ 0.0000 0.0000 0.0000 +
861	+ 0.0000 0.0000 0.0000 +
862	+ +
863	+ Mode number: 46 Raman tensor Depolarisation Ratio +
864	+ -3.4377 0.0000 0.3487 0.339981 +
865	+ 0.0000 -0.0681 0.0000 +
866	+ 0.3487 0.0000 0.0730 +
867	+ +
868	+ Mode number: 47 Raman tensor Depolarisation Ratio +
869	+ 0.0000 0.0000 0.0000 0.000000 +
870	+ 0.0000 0.0000 0.0000 +
871	+ 0.0000 0.0000 0.0000 +
872	+ +
873	+ Mode number: 48 Raman tensor Depolarisation Ratio +
874	+ 1.8695 0.0000 -0.2058 0.156985 +
875	+ 0.0000 0.1351 0.0000 +
876	+ -0.2058 0.0000 4.2563 +
877	+ +
878	+ Mode number: 49 Raman tensor Depolarisation Ratio +
879	+ 0.0000 0.0000 0.0000 0.000000 +
880	+ 0.0000 0.0000 0.0000 +
881	+ 0.0000 0.0000 0.0000 +
882	+ +
883	+ Mode number: 50 Raman tensor Depolarisation Ratio +
884	+ 0.2522 0.0000 -0.3649 0.464393 +
885	+ 0.0000 0.0487 0.0000 +
886	+ -0.3649 0.0000 0.1595 +
887	+ +
888	+ Mode number: 51 Raman tensor Depolarisation Ratio +
889	+ 0.0000 0.0000 0.0000 0.000000 +
890	+ 0.0000 0.0000 0.0000 +
891	+ 0.0000 0.0000 0.0000 +
892	+ +
893	+ Mode number: 52 Raman tensor Depolarisation Ratio +
894	+ -1.1332 0.0000 -0.2195 0.101429 +
895	+ 0.0000 -0.1854 0.0000 +
896	+ -0.2195 0.0000 -1.5454 +
897	+ +
898	+ Mode number: 53 Raman tensor Depolarisation Ratio +
899	+ -2.5775 0.0000 1.0925 0.747953 +
900	+ 0.0000 0.0000 0.0000 +
901	+ 1.0925 0.0000 2.3587 +
902	+ +
903	+ Mode number: 54 Raman tensor Depolarisation Ratio +
904	+ 0.0000 0.0000 0.0000 0.000000 +
905	+ 0.0000 0.0000 0.0000 +
906	+ 0.0000 0.0000 0.0000 +
907	+ +
908	+ Mode number: 55 Raman tensor Depolarisation Ratio +
909	+ -0.9951 0.0000 0.1123 0.069915 +
910	+ 0.0000 -0.2307 0.0000 +
911	+ 0.1123 0.0000 -1.0441 +
912	+ +
913	+ Mode number: 56 Raman tensor Depolarisation Ratio +
914	+ 0.0000 0.0000 0.0000 0.000000 +
915	+ 0.0000 0.0000 0.0000 +
916	+ 0.0000 0.0000 0.0000 +
917	+ +
918	+ Mode number: 57 Raman tensor Depolarisation Ratio +
919	+ 0.0000 0.0000 0.0000 0.000000 +
920	+ 0.0000 0.0000 0.0000 +
921	+ 0.0000 0.0000 0.0000 +
922	+ +
923	+ Mode number: 58 Raman tensor Depolarisation Ratio +
924	+ -4.6601 0.0000 -0.8700 0.334082 +
925	+ 0.0000 0.1097 0.0000 +
926	+ -0.8700 0.0000 -0.2718 +
927	+ +
928	+ Mode number: 59 Raman tensor Depolarisation Ratio +
929	+ 0.0000 0.0000 0.0000 0.000000 +
930	+ 0.0000 0.0000 0.0000 +
931	+ 0.0000 0.0000 0.0000 +
932	+ +
933	+ Mode number: 60 Raman tensor Depolarisation Ratio +
934	+ -0.7668 0.0000 1.1239 0.297773 +
935	+ 0.0000 0.1164 0.0000 +
936	+ 1.1239 0.0000 -5.4149 +
937	+ +
938	+----------------------------------------------------------------------------+
939
940
941	===============================================================================
942	Optical Permittivity (f->infinity) DC Permittivity (f=0)
943	---------------------------------- ---------------------
944	3.80423 0.00000 0.00849 10.46362 0.00000 -0.84692
945	0.00000 2.01009 0.00000 0.00000 2.52738 0.00000
946	0.00849 0.00000 3.78642 -0.84692 0.00000 9.73498
947	===============================================================================
948
949	===============================================================================
950	Polarisabilities (A**3)
951	Optical (f->infinity) Static (f=0)
952	--------------------- -------------
953	43.07788 0.00000 0.13040 145.37761 0.00000 -13.01019
954	0.00000 15.51671 0.00000 0.00000 23.46315 0.00000
955	0.13040 0.00000 42.80427 -13.01019 0.00000 134.18450
956	===============================================================================
957	===================================================
958	Born Effective Charges
959	----------------------
960	H 1 0.49545 0.00000 -1.70212
961	0.00000 0.39909 0.00000
962	-0.29198 0.00000 2.46178
963	H 2 2.50442 0.00000 0.30851
964	0.00000 0.39565 0.00000
965	1.73769 0.00000 0.50933
966	H 3 0.49545 0.00000 -1.70212
967	0.00000 0.39909 0.00000
968	-0.29198 0.00000 2.46178
969	H 4 2.50442 0.00000 0.30851
970	0.00000 0.39565 0.00000
971	1.73769 0.00000 0.50933
972	C 1 -0.11894 0.00000 1.35063
973	0.00000 0.30289 0.00000
974	1.13469 0.00000 3.21573
975	C 2 3.01573 0.00000 -1.22634
976	0.00000 0.26330 0.00000
977	-1.40475 0.00000 -0.59154
978	C 3 -0.46202 0.00000 1.69649
979	0.00000 0.24197 0.00000
980	1.33291 0.00000 2.88967
981	C 4 3.11399 0.00000 -1.20512
982	0.00000 0.28707 0.00000
983	-1.66714 0.00000 -0.00411
984	C 5 -0.11894 0.00000 1.35063
985	0.00000 0.30289 0.00000
986	1.13469 0.00000 3.21573
987	C 6 3.01573 0.00000 -1.22634
988	0.00000 0.26330 0.00000
989	-1.40475 0.00000 -0.59154
990	C 7 -0.46202 0.00000 1.69649
991	0.00000 0.24197 0.00000
992	1.33291 0.00000 2.88967
993	C 8 3.11399 0.00000 -1.20512
994	0.00000 0.28707 0.00000
995	-1.66714 0.00000 -0.00411
996	O 1 -0.80046 0.00000 -0.18037
997	0.00000 -0.51884 0.00000
998	-0.47813 0.00000 -3.41197
999	O 2 -3.61559 0.00000 0.43406
1000	0.00000 -0.42803 0.00000
1001	-0.02992 0.00000 -0.69177
1002	O 3 -0.66366 0.00000 0.06452
1003	0.00000 -0.42860 0.00000
1004	-0.47231 0.00000 -3.61066
1005	O 4 -3.46893 0.00000 0.45974
1006	0.00000 -0.51450 0.00000
1007	0.13895 0.00000 -0.76647
1008	O 5 -0.80046 0.00000 -0.18037
1009	0.00000 -0.51884 0.00000
1010	-0.47813 0.00000 -3.41197
1011	O 6 -3.61559 0.00000 0.43406
1012	0.00000 -0.42803 0.00000
1013	-0.02992 0.00000 -0.69177
1014	O 7 -0.66366 0.00000 0.06452
1015	0.00000 -0.42860 0.00000
1016	-0.47231 0.00000 -3.61066
1017	O 8 -3.46893 0.00000 0.45974
1018	0.00000 -0.51450 0.00000
1019	0.13895 0.00000 -0.76647
1020	===================================================
1021
1022	*************** Symmetrised Forces ***************
1023	* *
1024	* Cartesian components (eV/A) *
1025	* -------------------------------------------------- *
1026	* x y z *
1027	* *
1028	* H 1 0.00401 0.00000 -0.00036 *
1029	* H 2 -0.00069 0.00000 -0.00143 *
1030	* H 3 -0.00401 0.00000 0.00036 *
1031	* H 4 0.00069 0.00000 0.00143 *
1032	* C 1 -0.00128 0.00000 -0.00007 *
1033	* C 2 -0.00086 0.00000 0.00007 *
1034	* C 3 -0.00111 0.00000 -0.00024 *
1035	* C 4 -0.00099 0.00000 0.00097 *
1036	* C 5 0.00128 0.00000 0.00007 *
1037	* C 6 0.00086 0.00000 -0.00007 *
1038	* C 7 0.00111 0.00000 0.00024 *
1039	* C 8 0.00099 0.00000 -0.00097 *
1040	* O 1 -0.00113 0.00000 0.00007 *
1041	* O 2 -0.00120 0.00000 -0.00002 *
1042	* O 3 0.00207 0.00000 -0.00059 *
1043	* O 4 -0.00080 0.00000 0.00205 *
1044	* O 5 0.00113 0.00000 -0.00007 *
1045	* O 6 0.00120 0.00000 0.00002 *
1046	* O 7 -0.00207 0.00000 0.00059 *
1047	* O 8 0.00080 0.00000 -0.00205 *
1048	* *
1049	******************************************************
1050
1051	********* Symmetrised Stress Tensor *********
1052	* *
1053	* Cartesian components (GPa) *
1054	* --------------------------------------------- *
1055	* x y z *
1056	* *
1057	* x -0.806819 0.000000 -0.083755 *
1058	* y 0.000000 -2.153211 0.000000 *
1059	* z -0.083755 0.000000 -0.348423 *
1060	* *
1061	* Pressure: 1.1028 *
1062	* *
1063	*************************************************
1064
1065	Pseudo atomic calculation performed for H 1s1
1066
1067	Converged in 19 iterations to a total energy of -12.4757 eV
1068
1069
1070	Pseudo atomic calculation performed for C 2s2 2p2
1071
1072	Converged in 26 iterations to a total energy of -145.6078 eV
1073
1074
1075	Pseudo atomic calculation performed for O 2s2 2p4
1076
1077	Converged in 33 iterations to a total energy of -423.8770 eV
1078
1079	Charge spilling parameter for spin component 1 = 1.16%
1080
1081	Atomic Populations (Mulliken)
1082	-----------------------------
1083	Species Ion s p d f Total Charge (e)
1084	==============================================================
1085	H 1 0.53 0.00 0.00 0.00 0.53 0.47
1086	H 2 0.53 0.00 0.00 0.00 0.53 0.47
1087	H 3 0.53 0.00 0.00 0.00 0.53 0.47
1088	H 4 0.53 0.00 0.00 0.00 0.53 0.47
1089	C 1 0.96 2.66 0.00 0.00 3.62 0.38
1090	C 2 0.97 2.72 0.00 0.00 3.69 0.31
1091	C 3 0.97 2.72 0.00 0.00 3.69 0.31
1092	C 4 0.96 2.66 0.00 0.00 3.62 0.38
1093	C 5 0.96 2.66 0.00 0.00 3.62 0.38
1094	C 6 0.97 2.72 0.00 0.00 3.69 0.31
1095	C 7 0.97 2.72 0.00 0.00 3.69 0.31
1096	C 8 0.96 2.66 0.00 0.00 3.62 0.38
1097	O 1 1.79 4.77 0.00 0.00 6.57 -0.57
1098	O 2 1.77 4.82 0.00 0.00 6.59 -0.59
1099	O 3 1.77 4.82 0.00 0.00 6.59 -0.59
1100	O 4 1.79 4.77 0.00 0.00 6.57 -0.57
1101	O 5 1.79 4.77 0.00 0.00 6.57 -0.57
1102	O 6 1.77 4.82 0.00 0.00 6.59 -0.59
1103	O 7 1.77 4.82 0.00 0.00 6.59 -0.59
1104	O 8 1.79 4.77 0.00 0.00 6.57 -0.57
1105	==============================================================
1106
1107	Bond Population Length (A)
1108	============================================================
1109	H 3 -- O 7 0.45 1.06237
1110	H 1 -- O 3 0.45 1.06237
1111	H 2 -- O 2 0.44 1.06642
1112	H 4 -- O 6 0.44 1.06642
1113	C 5 -- O 5 0.93 1.23868
1114	C 1 -- O 1 0.93 1.23868
1115	C 8 -- O 8 0.93 1.23962
1116	C 4 -- O 4 0.93 1.23962
1117	C 6 -- O 6 0.76 1.28243
1118	C 2 -- O 2 0.76 1.28243
1119	C 3 -- O 3 0.76 1.28390
1120	C 7 -- O 7 0.76 1.28390
1121	H 4 -- O 8 0.23 1.42011
1122	H 2 -- O 4 0.23 1.42011
1123	C 2 -- C 3 1.00 1.43101
1124	C 6 -- C 7 1.00 1.43101
1125	H 3 -- O 5 0.22 1.43612
1126	H 1 -- O 1 0.22 1.43612
1127	C 3 -- C 4 0.89 1.46387
1128	C 7 -- C 8 0.89 1.46387
1129	C 5 -- C 6 0.89 1.46922
1130	C 1 -- C 2 0.89 1.46922
1131	C 5 -- C 8 0.81 1.49654
1132	C 1 -- C 4 0.81 1.49654
1133	H 4 -- C 6 -0.18 1.96367
1134	H 2 -- C 2 -0.18 1.96367
1135	H 3 -- C 7 -0.17 1.97264
1136	H 1 -- C 3 -0.17 1.97264
1137	C 6 -- C 8 -0.57 2.07128
1138	C 2 -- C 4 -0.57 2.07128
1139	C 5 -- C 7 -0.57 2.07231
1140	C 1 -- C 3 -0.57 2.07231
1141	H 4 -- C 8 -0.10 2.27942
1142	H 2 -- C 4 -0.10 2.27942
1143	H 3 -- C 5 -0.10 2.28197
1144	H 1 -- C 1 -0.10 2.28197
1145	C 7 -- O 6 -0.14 2.47976
1146	C 3 -- O 2 -0.14 2.47976
1147	O 6 -- O 8 -0.16 2.48616
1148	O 2 -- O 4 -0.16 2.48616
1149	O 5 -- O 7 -0.16 2.49806
1150	O 1 -- O 3 -0.16 2.49806
1151	C 6 -- O 5 -0.14 2.50249
1152	C 2 -- O 1 -0.14 2.50249
1153	C 8 -- O 7 -0.12 2.50834
1154	C 4 -- O 3 -0.12 2.50834
1155	C 7 -- O 8 -0.15 2.51381
1156	C 3 -- O 4 -0.15 2.51381
1157	C 5 -- O 8 -0.13 2.52515
1158	C 1 -- O 4 -0.13 2.52515
1159	C 6 -- O 7 -0.13 2.52608
1160	C 2 -- O 3 -0.13 2.52608
1161	C 8 -- O 5 -0.13 2.54232
1162	C 4 -- O 1 -0.13 2.54232
1163	C 5 -- O 6 -0.12 2.55920
1164	C 1 -- O 2 -0.12 2.55920
1165	H 2 -- H 3 -0.02 2.59127
1166	H 1 -- H 4 -0.02 2.59127
1167	H 3 -- C 6 -0.03 2.76345
1168	H 1 -- C 2 -0.03 2.76345
1169	H 4 -- C 5 -0.03 2.77205
1170	H 2 -- C 1 -0.03 2.77205
1171	H 4 -- O 1 -0.01 2.83095
1172	H 2 -- O 5 -0.01 2.83095
1173	H 1 -- O 6 -0.01 2.84629
1174	H 3 -- O 2 -0.01 2.84629
1175	H 3 -- O 4 -0.01 2.89355
1176	H 1 -- O 8 -0.01 2.89355
1177	H 4 -- O 3 -0.01 2.90126
1178	H 2 -- O 7 -0.01 2.90126
1179	H 4 -- C 7 0.00 2.97743
1180	H 2 -- C 3 0.00 2.97743
1181	H 3 -- C 8 0.00 2.98493
1182	H 1 -- C 4 0.00 2.98493
1183	============================================================
1184
1185
1186	Writing model to squaricn.check
1187
1188	Writing analysis data to squaricn.castep_bin
1189
1190	A BibTeX formatted list of references used in this run has been written to
1191	squaricn.bib
1192
1193	Initialisation time = 4.07 s
1194	Calculation time = 12017.62 s
1195	Finalisation time = 2.61 s
1196	Total time = 12024.30 s
1197	Peak Memory Use = 2540172 kB
1198
1199	Overall parallel efficiency rating: Terrible (16%)
1200
1201	Data was distributed by:-
1202	G-vector (33-way); efficiency rating: Terrible (17%)
1203	k-point (4-way); efficiency rating: Very good (80%)

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