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comparison test-data/Si.castep @ 0:e4097a3e3e75 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:20:08 +0000
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-1:000000000000 0:e4097a3e3e75
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 18.1 |
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, D. Jones |
25 | T. Green, I. J. Bush, C. J. Armstrong, |
26 | E. J. Higgins, E. L. Brown, M. S. McFly, |
27 | J. Wilkins, B-C. Shih, P. J. P. Byrne |
28 | |
29 | Copyright (c) 2000 - 2017 |
30 | |
31 | Distributed under the terms of an |
32 | Agreement between the United Kingdom |
33 | Car-Parrinello (UKCP) Consortium, |
34 | Daresbury Laboratory and Accelrys, Inc. |
35 | |
36 | Please cite |
37 | |
38 | "First principles methods using CASTEP" |
39 | |
40 | Zeitschrift fuer Kristallographie |
41 | 220(5-6) pp. 567-570 (2005) |
42 | |
43 | S. J. Clark, M. D. Segall, C. J. Pickard, |
44 | P. J. Hasnip, M. J. Probert, K. Refson, |
45 | M. C. Payne |
46 | |
47 | in all publications arising from |
48 | your use of CASTEP |
49 | |
50 +-------------------------------------------------+
51
52
53 Compiled for linux_x86_64_ifort17 on Wed, 28 Feb 2018 17:00:19 +0000
54 from code version baee3ec33e17+ Mon, 11 Dec 2017 11:05:17 +0000
55 Compiler: Intel Fortran 17.0.2.174; Optimisation: fast
56 MATHLIBS: Intel MKL(2017.0.2) (LAPACK version 3.7.0)
57 FFT Lib : mkl
58 Fundamental constants values: CODATA 2014
59
60 Run started: Mon, 06 Sep 2021 11:25:23 +0100
61
62 Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2
63
64 Converged in 54 iterations to an ae energy of -7886.857 eV
65
66 ============================================================
67 | Pseudopotential Report - Date of generation 6-09-2021 |
68 ------------------------------------------------------------
69 | Element: Si Ionic charge: 4.00 Level of theory: PBE |
70 | Atomic Solver: Koelling-Harmon |
71 | |
72 | Reference Electronic Structure |
73 | Orbital Occupation Energy |
74 | 3s 2.000 -0.397 |
75 | 3p 2.000 -0.150 |
76 | |
77 | Pseudopotential Definition |
78 | Beta l e Rc scheme norm |
79 | 1 0 -0.397 1.797 qc 0 |
80 | 2 0 0.250 1.797 qc 0 |
81 | 3 1 -0.150 1.797 qc 0 |
82 | 4 1 0.250 1.797 qc 0 |
83 | 5 2 0.000 1.797 qc 0 |
84 | 6 2 0.250 1.797 qc 0 |
85 | loc 3 0.000 1.797 pn 0 |
86 | |
87 | Augmentation charge Rinner = 1.255 |
88 | Partial core correction Rc = 1.255 |
89 ------------------------------------------------------------
90 | "3|1.8|5|6|7|30:31:32" |
91 ------------------------------------------------------------
92 | Author: Chris J. Pickard, Cambridge University |
93 ============================================================
94
95 Pseudo atomic calculation performed for Si 3s2 3p2
96
97 Converged in 23 iterations to a total energy of -165.0674 eV
98
99 Calculation not parallelised.
100
101 ************************************ Title ************************************
102
103
104 ***************************** General Parameters ******************************
105
106 output verbosity : normal (1)
107 write checkpoint data to : Si.check
108 type of calculation : geometry optimization
109 stress calculation : off
110 density difference calculation : off
111 electron localisation func (ELF) calculation : off
112 Hirshfeld analysis : off
113 unlimited duration calculation
114 timing information : on
115 memory usage estimate : on
116 write extra output files : on
117 write final potential to formatted file : off
118 write final density to formatted file : on
119 write structure in CELL formatted file : on
120 write BibTeX reference list : on
121 write OTFG pseudopotential files : on
122 write electrostatic potential file : on
123 write bands file : on
124 checkpoint writing : both castep_bin and check files
125
126 output length unit : A
127 output mass unit : amu
128 output time unit : ps
129 output charge unit : e
130 output spin unit : hbar/2
131 output energy unit : eV
132 output force unit : eV/A
133 output velocity unit : A/ps
134 output pressure unit : GPa
135 output inv_length unit : 1/A
136 output frequency unit : cm-1
137 output force constant unit : eV/A**2
138 output volume unit : A**3
139 output IR intensity unit : (D/A)**2/amu
140 output dipole unit : D
141 output efield unit : eV/A/e
142 output entropy unit : J/mol/K
143
144 wavefunctions paging : none
145 random number generator seed : randomised (112523545)
146 data distribution : optimal for this architecture
147 optimization strategy : maximize speed(+++)
148
149 *********************** Exchange-Correlation Parameters ***********************
150
151 using functional : Perdew Burke Ernzerhof
152 relativistic treatment : Koelling-Harmon
153 DFT+D: Semi-empirical dispersion correction : off
154
155 ************************* Pseudopotential Parameters **************************
156
157 pseudopotential representation : reciprocal space
158 <beta|phi> representation : reciprocal space
159 spin-orbit coupling : off
160
161 **************************** Basis Set Parameters *****************************
162
163 plane wave basis set cut-off : 450.0000 eV
164 size of standard grid : 1.7500
165 size of fine gmax : 19.0188 1/A
166 finite basis set correction : automatic
167 number of sample energies : 3
168 sample spacing : 5.0000 eV
169
170 **************************** Electronic Parameters ****************************
171
172 number of electrons : 32.00
173 net charge of system : 0.000
174 treating system as non-spin-polarized
175 number of bands : 20
176
177 ********************* Electronic Minimization Parameters **********************
178
179 Method: Treating system as metallic with density mixing treatment of electrons,
180 and number of SD steps : 1
181 and number of CG steps : 4
182
183 total energy / atom convergence tol. : 0.1000E-08 eV
184 eigen-energy convergence tolerance : 0.5000E-09 eV
185 max force / atom convergence tol. : ignored
186 convergence tolerance window : 3 cycles
187 max. number of SCF cycles : 100
188 number of fixed-spin iterations : 10
189 smearing scheme : Gaussian
190 smearing width : 0.2000 eV
191 Fermi energy convergence tolerance : 0.2721E-13 eV
192 periodic dipole correction : NONE
193
194 ************************** Density Mixing Parameters **************************
195
196 density-mixing scheme : Broyden
197 max. length of mixing history : 20
198 charge density mixing amplitude : 0.8000
199 cut-off energy for mixing : 450.0 eV
200
201 *********************** Population Analysis Parameters ************************
202
203 Population analysis with cutoff : 3.000 A
204 Population analysis output : summary and pdos components
205
206 ********************** Geometry Optimization Parameters ***********************
207
208 optimization method : LBFGS
209 max. no. of LBFGS updates : unbounded
210 variable cell method : fixed basis quality
211 max. number of steps : 100
212 estimated bulk modulus : 500.0 GPa
213 estimated <frequency> : 1668. cm-1
214 geom line minimiser : on
215 with line minimiser tolerance : 0.4000
216 total energy convergence tolerance : 0.2000E-04 eV/atom
217 max ionic |force| tolerance : 0.5000E-01 eV/A
218 max ionic |displacement| tolerance : 0.1000E-02 A
219 max |stress component| tolerance : 0.1000 GPa
220 convergence tolerance window : 2 steps
221 backup results every : 3600 seconds
222 write geom trajectory file : on
223
224 *******************************************************************************
225
226
227 -------------------------------
228 Unit Cell
229 -------------------------------
230 Real Lattice(A) Reciprocal Lattice(1/A)
231 5.3810000 0.0000000 0.0000000 1.167661272 0.000000000 0.000000000
232 0.0000000 5.3810000 0.0000000 0.000000000 1.167661272 0.000000000
233 0.0000000 0.0000000 5.3810000 0.000000000 0.000000000 1.167661272
234
235 Lattice parameters(A) Cell Angles
236 a = 5.381000 alpha = 90.000000
237 b = 5.381000 beta = 90.000000
238 c = 5.381000 gamma = 90.000000
239
240 Current cell volume = 155.807721 A**3
241 density = 1.442059 AMU/A**3
242 = 2.394596 g/cm^3
243
244 -------------------------------
245 Cell Contents
246 -------------------------------
247 Total number of ions in cell = 8
248 Total number of species in cell = 1
249 Max number of any one species = 8
250
251 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
252 x Element Atom Fractional coordinates of atoms x
253 x Number u v w x
254 x----------------------------------------------------------x
255 x Si 1 0.000000 0.000000 0.000000 x
256 x Si 2 0.750000 0.750000 0.250000 x
257 x Si 3 0.500000 0.000000 0.500000 x
258 x Si 4 0.750000 0.250000 0.750000 x
259 x Si 5 0.000000 0.500000 0.500000 x
260 x Si 6 0.250000 0.250000 0.250000 x
261 x Si 7 0.250000 0.750000 0.750000 x
262 x Si 8 0.500000 0.500000 0.000000 x
263 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
264
265
266 No user defined ionic velocities
267
268 -------------------------------
269 Details of Species
270 -------------------------------
271
272 Mass of species in AMU
273 Si 28.0855000
274
275 Electric Quadrupole Moment (Barn)
276 Si 1.0000000 No Isotope Defined
277
278 Files used for pseudopotentials:
279 Si 3|1.8|5|6|7|30:31:32
280
281 -------------------------------
282 k-Points For BZ Sampling
283 -------------------------------
284 MP grid size for SCF calculation is 2 2 2
285 with an offset of 0.000 0.000 0.000
286 Number of kpoints used = 1
287
288 -------------------------------
289 Symmetry and Constraints
290 -------------------------------
291
292 Cell is a supercell containing 4 primitive cells
293 Maximum deviation from symmetry = 0.00000 ANG
294
295 Number of symmetry operations = 192
296 Number of ionic constraints = 3
297 Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m
298 Space group of crystal = 227: Fd-3m, F 4d 2 3 -1d
299
300 Set iprint > 1 for details on symmetry rotations/translations
301
302 Centre of mass is constrained
303 Set iprint > 1 for details of linear ionic constraints
304
305 Number of cell constraints= 5
306 Cell constraints are: 1 1 1 0 0 0
307
308 External pressure/stress (GPa)
309 0.00000 0.00000 0.00000
310 0.00000 0.00000
311 0.00000
312
313 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
314 | Memory Disk |
315 | Baseline code, static data and system overhead 147.0 MB 0.0 MB |
316 | BLAS internal memory storage 0.0 MB 0.0 MB |
317 | Model and support data 96.5 MB 0.0 MB |
318 | Electronic energy minimisation requirements 18.1 MB 0.0 MB |
319 | Force calculation requirements 6.8 MB 0.0 MB |
320 | ----------------------------- |
321 | Approx. total storage required per process 261.6 MB 0.0 MB |
322 | |
323 | Requirements will fluctuate during execution and may exceed these estimates |
324 +-----------------------------------------------------------------------------+
325 Calculating finite basis set correction with 3 cut-off energies.
326 Finite basis spacing too small - increasing from 5.000 eV to 5.500 eV.
327 Calculating total energy with cut-off of 439.000 eV.
328 ------------------------------------------------------------------------ <-- SCF
329 SCF loop Energy Fermi Energy gain Timer <-- SCF
330 energy per atom (sec) <-- SCF
331 ------------------------------------------------------------------------ <-- SCF
332 Initial -5.64101230E+001 0.00000000E+000 4.47 <-- SCF
333 1 -1.26087137E+003 7.30782707E+000 1.50557656E+002 4.68 <-- SCF
334 2 -1.35938629E+003 4.66581032E+000 1.23143640E+001 4.82 <-- SCF
335 3 -1.36377374E+003 4.76579695E+000 5.48431567E-001 4.92 <-- SCF
336 4 -1.36313460E+003 4.91722518E+000 -7.98919709E-002 5.16 <-- SCF
337 5 -1.36310173E+003 5.01437495E+000 -4.10929548E-003 5.39 <-- SCF
338 6 -1.36310836E+003 5.02981306E+000 8.29406823E-004 5.63 <-- SCF
339 7 -1.36310970E+003 5.04087673E+000 1.67179288E-004 5.85 <-- SCF
340 8 -1.36310971E+003 5.04130088E+000 1.52437545E-006 6.10 <-- SCF
341 9 -1.36310971E+003 5.04144672E+000 1.03787821E-007 6.32 <-- SCF
342 10 -1.36310971E+003 5.04145497E+000 1.54362213E-009 6.50 <-- SCF
343 11 -1.36310971E+003 5.04146302E+000 -1.02958090E-011 6.68 <-- SCF
344 12 -1.36310971E+003 5.04145707E+000 1.25894059E-010 6.85 <-- SCF
345 ------------------------------------------------------------------------ <-- SCF
346
347 Final energy, E = -1363.109714972 eV
348 Final free energy (E-TS) = -1363.109714972 eV
349 (energies not corrected for finite basis set)
350
351 NB est. 0K energy (E-0.5TS) = -1363.109714972 eV
352
353 Calculating total energy with cut-off of 444.500 eV.
354 ------------------------------------------------------------------------ <-- SCF
355 SCF loop Energy Fermi Energy gain Timer <-- SCF
356 energy per atom (sec) <-- SCF
357 ------------------------------------------------------------------------ <-- SCF
358 Initial -1.36310971E+003 0.00000000E+000 7.11 <-- SCF
359 1 -1.36310978E+003 5.04145634E+000 7.60888708E-006 7.23 <-- SCF
360 2 -1.36310978E+003 5.04145634E+000 2.13360099E-009 7.44 <-- SCF
361 3 -1.36310978E+003 5.04145364E+000 1.09765892E-008 7.61 <-- SCF
362 4 -1.36310978E+003 5.04145382E+000 4.52193867E-010 7.78 <-- SCF
363 5 -1.36310978E+003 5.04145384E+000 1.62412762E-011 7.96 <-- SCF
364 ------------------------------------------------------------------------ <-- SCF
365
366 Final energy, E = -1363.109775952 eV
367 Final free energy (E-TS) = -1363.109775952 eV
368 (energies not corrected for finite basis set)
369
370 NB est. 0K energy (E-0.5TS) = -1363.109775952 eV
371
372 Calculating total energy with cut-off of 450.000 eV.
373 ------------------------------------------------------------------------ <-- SCF
374 SCF loop Energy Fermi Energy gain Timer <-- SCF
375 energy per atom (sec) <-- SCF
376 ------------------------------------------------------------------------ <-- SCF
377 Initial -1.36310978E+003 0.00000000E+000 8.21 <-- SCF
378 1 -1.36310985E+003 5.04145272E+000 9.67300632E-006 8.34 <-- SCF
379 2 -1.36310985E+003 5.04145272E+000 2.84176414E-009 8.54 <-- SCF
380 3 -1.36310985E+003 5.04144793E+000 1.36981147E-008 8.72 <-- SCF
381 4 -1.36310985E+003 5.04144740E+000 5.93072437E-010 8.90 <-- SCF
382 5 -1.36310985E+003 5.04144750E+000 1.82472672E-011 9.07 <-- SCF
383 ------------------------------------------------------------------------ <-- SCF
384
385 Final energy, E = -1363.109853474 eV
386 Final free energy (E-TS) = -1363.109853474 eV
387 (energies not corrected for finite basis set)
388
389 NB est. 0K energy (E-0.5TS) = -1363.109853474 eV
390
391 For future reference: finite basis dEtot/dlog(Ecut) = -0.004949eV
392 Total energy corrected for finite basis set = -1363.109854 eV
393
394 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
395 | Memory Disk |
396 | Model and support data 107.3 MB 0.0 MB |
397 | Electronic energy minimisation requirements 18.1 MB 0.0 MB |
398 | Geometry minimisation requirements 20.1 MB 0.0 MB |
399 | ----------------------------- |
400 | Approx. total storage required per process 145.5 MB 0.0 MB |
401 | |
402 | Requirements will fluctuate during execution and may exceed these estimates |
403 +-----------------------------------------------------------------------------+
404
405
406 *********** Symmetrised Stress Tensor ***********
407 * *
408 * Cartesian components (GPa) *
409 * --------------------------------------------- *
410 * x y z *
411 * *
412 * x -5.177024 0.000000 -0.000000 *
413 * y 0.000000 -5.177024 0.000000 *
414 * z -0.000000 0.000000 -5.177024 *
415 * *
416 * Pressure: 5.1770 *
417 * *
418 *************************************************
419 LBFGS: finished iteration 0 with enthalpy= -1.36310985E+003 eV
420
421 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
422 | Parameter | value | tolerance | units | OK? | <-- LBFGS
423 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
424 | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS
425 | Smax | 5.177024E+000 | 1.000000E-001 | GPa | No | <-- LBFGS
426 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
427
428
429 ================================================================================
430 Starting LBFGS iteration 1 ...
431 ================================================================================
432
433 +------------+-------------+-------------+-----------------+ <-- min LBFGS
434 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
435 +------------+-------------+-------------+-----------------+ <-- min LBFGS
436 | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS
437 +------------+-------------+-------------+-----------------+ <-- min LBFGS
438
439
440 --------------------------------------------------------------------------------
441 LBFGS: starting iteration 1 with trial guess (lambda= 1.000000)
442 --------------------------------------------------------------------------------
443
444 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
445 | Memory Disk |
446 | Model and support data 107.4 MB 0.0 MB |
447 | Electronic energy minimisation requirements 18.3 MB 0.0 MB |
448 | Geometry minimisation requirements 20.2 MB 0.0 MB |
449 | ----------------------------- |
450 | Approx. total storage required per process 145.9 MB 0.0 MB |
451 | |
452 | Requirements will fluctuate during execution and may exceed these estimates |
453 +-----------------------------------------------------------------------------+
454
455
456 -------------------------------
457 Unit Cell
458 -------------------------------
459 Real Lattice(A) Reciprocal Lattice(1/A)
460 5.3995717 0.0000000 0.0000000 1.163645127 -0.000000000 -0.000000000
461 0.0000000 5.3995717 -0.0000000 -0.000000000 1.163645127 0.000000000
462 0.0000000 -0.0000000 5.3995717 -0.000000000 0.000000000 1.163645127
463
464 Lattice parameters(A) Cell Angles
465 a = 5.399572 alpha = 90.000000
466 b = 5.399572 beta = 90.000000
467 c = 5.399572 gamma = 90.000000
468
469 Current cell volume = 157.426536 A**3
470
471 ------------------------------------------------------------------------ <-- SCF
472 SCF loop Energy Fermi Energy gain Timer <-- SCF
473 energy per atom (sec) <-- SCF
474 ------------------------------------------------------------------------ <-- SCF
475 Initial -1.36314744E+003 0.00000000E+000 12.34 <-- SCF
476 1 -1.36315844E+003 4.95156616E+000 1.37486053E-003 12.47 <-- SCF
477 2 -1.36315851E+003 4.95155282E+000 9.35306807E-006 12.73 <-- SCF
478 3 -1.36315662E+003 4.95776926E+000 -2.35941488E-004 12.95 <-- SCF
479 4 -1.36315648E+003 4.96110080E+000 -1.85388820E-005 13.16 <-- SCF
480 5 -1.36315648E+003 4.96155240E+000 8.59711342E-007 13.41 <-- SCF
481 6 -1.36315648E+003 4.96186437E+000 1.60128011E-007 13.62 <-- SCF
482 7 -1.36315648E+003 4.96188331E+000 2.46968907E-009 13.81 <-- SCF
483 8 -1.36315648E+003 4.96190061E+000 5.22137696E-010 13.99 <-- SCF
484 9 -1.36315648E+003 4.96190086E+000 3.14916413E-011 14.16 <-- SCF
485 ------------------------------------------------------------------------ <-- SCF
486
487 Final energy, E = -1363.156484284 eV
488 Final free energy (E-TS) = -1363.156484284 eV
489 (energies not corrected for finite basis set)
490
491 NB est. 0K energy (E-0.5TS) = -1363.156484284 eV
492
493
494 *********** Symmetrised Stress Tensor ***********
495 * *
496 * Cartesian components (GPa) *
497 * --------------------------------------------- *
498 * x y z *
499 * *
500 * x -4.061235 0.000000 0.000000 *
501 * y 0.000000 -4.061235 0.000000 *
502 * z 0.000000 0.000000 -4.061235 *
503 * *
504 * Pressure: 4.0612 *
505 * *
506 *************************************************
507
508 +------------+-------------+-------------+-----------------+ <-- min LBFGS
509 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
510 +------------+-------------+-------------+-----------------+ <-- min LBFGS
511 | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS
512 | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS
513 +------------+-------------+-------------+-----------------+ <-- min LBFGS
514
515
516 --------------------------------------------------------------------------------
517 LBFGS: improving iteration 1 with line minimization (lambda= 4.759574)
518 --------------------------------------------------------------------------------
519
520 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
521 | Memory Disk |
522 | Model and support data 107.8 MB 0.0 MB |
523 | Electronic energy minimisation requirements 18.8 MB 0.0 MB |
524 | Geometry minimisation requirements 20.9 MB 0.0 MB |
525 | ----------------------------- |
526 | Approx. total storage required per process 147.5 MB 0.0 MB |
527 | |
528 | Requirements will fluctuate during execution and may exceed these estimates |
529 +-----------------------------------------------------------------------------+
530
531
532 -------------------------------
533 Unit Cell
534 -------------------------------
535 Real Lattice(A) Reciprocal Lattice(1/A)
536 5.4693934 0.0000000 0.0000000 1.148790150 -0.000000000 -0.000000000
537 0.0000000 5.4693934 -0.0000000 -0.000000000 1.148790150 0.000000000
538 0.0000000 -0.0000000 5.4693934 -0.000000000 0.000000000 1.148790150
539
540 Lattice parameters(A) Cell Angles
541 a = 5.469393 alpha = 90.000000
542 b = 5.469393 beta = 90.000000
543 c = 5.469393 gamma = 90.000000
544
545 Current cell volume = 163.612882 A**3
546
547 ------------------------------------------------------------------------ <-- SCF
548 SCF loop Energy Fermi Energy gain Timer <-- SCF
549 energy per atom (sec) <-- SCF
550 ------------------------------------------------------------------------ <-- SCF
551 Initial -1.36311283E+003 0.00000000E+000 17.37 <-- SCF
552 1 -1.36326554E+003 4.62795268E+000 1.90884917E-002 17.50 <-- SCF
553 2 -1.36326661E+003 4.62774625E+000 1.34437820E-004 17.77 <-- SCF
554 3 -1.36324018E+003 4.65185039E+000 -3.30422824E-003 17.99 <-- SCF
555 4 -1.36323803E+003 4.66500872E+000 -2.69161578E-004 18.22 <-- SCF
556 5 -1.36323813E+003 4.66680663E+000 1.33542573E-005 18.47 <-- SCF
557 6 -1.36323815E+003 4.66809170E+000 2.60192786E-006 18.69 <-- SCF
558 7 -1.36323815E+003 4.66816703E+000 4.10755652E-008 18.92 <-- SCF
559 8 -1.36323815E+003 4.66823094E+000 7.59506849E-009 19.12 <-- SCF
560 9 -1.36323815E+003 4.66823522E+000 9.19855616E-011 19.30 <-- SCF
561 10 -1.36323815E+003 4.66823439E+000 2.25492719E-011 19.47 <-- SCF
562 11 -1.36323815E+003 4.66823444E+000 5.36542162E-012 19.65 <-- SCF
563 ------------------------------------------------------------------------ <-- SCF
564
565 Final energy, E = -1363.238153587 eV
566 Final free energy (E-TS) = -1363.238153587 eV
567 (energies not corrected for finite basis set)
568
569 NB est. 0K energy (E-0.5TS) = -1363.238153587 eV
570
571
572 *********** Symmetrised Stress Tensor ***********
573 * *
574 * Cartesian components (GPa) *
575 * --------------------------------------------- *
576 * x y z *
577 * *
578 * x -0.296550 0.000000 0.000000 *
579 * y 0.000000 -0.296550 0.000000 *
580 * z 0.000000 0.000000 -0.296550 *
581 * *
582 * Pressure: 0.2966 *
583 * *
584 *************************************************
585
586 +------------+-------------+-------------+-----------------+ <-- min LBFGS
587 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
588 +------------+-------------+-------------+-----------------+ <-- min LBFGS
589 | previous | 0.000000 | 0.320456 | -1363.109854 | <-- min LBFGS
590 | trial step | 1.000000 | 0.253127 | -1363.156472 | <-- min LBFGS
591 | line step | 4.759574 | 0.018964 | -1363.238141 | <-- min LBFGS
592 +------------+-------------+-------------+-----------------+ <-- min LBFGS
593
594 LBFGS: finished iteration 1 with enthalpy= -1.36323814E+003 eV
595
596 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
597 | Parameter | value | tolerance | units | OK? | <-- LBFGS
598 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
599 | dE/ion | 1.603591E-002 | 2.000000E-005 | eV | No | <-- LBFGS
600 | Smax | 2.965505E-001 | 1.000000E-001 | GPa | No | <-- LBFGS
601 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
602
603
604 ================================================================================
605 Starting LBFGS iteration 2 ...
606 ================================================================================
607
608 +------------+-------------+-------------+-----------------+ <-- min LBFGS
609 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
610 +------------+-------------+-------------+-----------------+ <-- min LBFGS
611 | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS
612 +------------+-------------+-------------+-----------------+ <-- min LBFGS
613
614
615 --------------------------------------------------------------------------------
616 LBFGS: starting iteration 2 with trial guess (lambda= 1.000000)
617 --------------------------------------------------------------------------------
618
619 -------------------------------
620 Unit Cell
621 -------------------------------
622 Real Lattice(A) Reciprocal Lattice(1/A)
623 5.4749536 0.0000000 0.0000000 1.147623490 -0.000000000 -0.000000000
624 0.0000000 5.4749536 -0.0000000 -0.000000000 1.147623490 0.000000000
625 0.0000000 -0.0000000 5.4749536 -0.000000000 0.000000000 1.147623490
626
627 Lattice parameters(A) Cell Angles
628 a = 5.474954 alpha = 90.000000
629 b = 5.474954 beta = 90.000000
630 c = 5.474954 gamma = 90.000000
631
632 Current cell volume = 164.112370 A**3
633
634 ------------------------------------------------------------------------ <-- SCF
635 SCF loop Energy Fermi Energy gain Timer <-- SCF
636 energy per atom (sec) <-- SCF
637 ------------------------------------------------------------------------ <-- SCF
638 Initial -1.36323784E+003 0.00000000E+000 22.87 <-- SCF
639 1 -1.36323882E+003 4.64196095E+000 1.21622452E-004 23.00 <-- SCF
640 2 -1.36323882E+003 4.64195965E+000 8.22711951E-007 23.26 <-- SCF
641 3 -1.36323866E+003 4.64389061E+000 -2.08140999E-005 23.47 <-- SCF
642 4 -1.36323864E+003 4.64494525E+000 -1.70615912E-006 23.70 <-- SCF
643 5 -1.36323864E+003 4.64508950E+000 8.51569025E-008 23.94 <-- SCF
644 6 -1.36323864E+003 4.64519280E+000 1.66869446E-008 24.16 <-- SCF
645 7 -1.36323864E+003 4.64519906E+000 2.66893473E-010 24.34 <-- SCF
646 8 -1.36323864E+003 4.64520368E+000 6.32249682E-011 24.52 <-- SCF
647 ------------------------------------------------------------------------ <-- SCF
648
649 Final energy, E = -1363.238642637 eV
650 Final free energy (E-TS) = -1363.238642637 eV
651 (energies not corrected for finite basis set)
652
653 NB est. 0K energy (E-0.5TS) = -1363.238642637 eV
654
655
656 *********** Symmetrised Stress Tensor ***********
657 * *
658 * Cartesian components (GPa) *
659 * --------------------------------------------- *
660 * x y z *
661 * *
662 * x -0.024309 -0.000000 -0.000000 *
663 * y -0.000000 -0.024309 -0.000000 *
664 * z -0.000000 -0.000000 -0.024309 *
665 * *
666 * Pressure: 0.0243 *
667 * *
668 *************************************************
669
670 +------------+-------------+-------------+-----------------+ <-- min LBFGS
671 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
672 +------------+-------------+-------------+-----------------+ <-- min LBFGS
673 | previous | 0.000000 | 0.018964 | -1363.238141 | <-- min LBFGS
674 | trial step | 1.000000 | 0.001558 | -1363.238640 | <-- min LBFGS
675 +------------+-------------+-------------+-----------------+ <-- min LBFGS
676
677 LBFGS: finished iteration 2 with enthalpy= -1.36323864E+003 eV
678
679 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
680 | Parameter | value | tolerance | units | OK? | <-- LBFGS
681 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
682 | dE/ion | 6.238857E-005 | 2.000000E-005 | eV | No | <-- LBFGS
683 | Smax | 2.430886E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
684 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
685
686
687 ================================================================================
688 Starting LBFGS iteration 3 ...
689 ================================================================================
690
691 +------------+-------------+-------------+-----------------+ <-- min LBFGS
692 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
693 +------------+-------------+-------------+-----------------+ <-- min LBFGS
694 | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS
695 +------------+-------------+-------------+-----------------+ <-- min LBFGS
696
697
698 --------------------------------------------------------------------------------
699 LBFGS: starting iteration 3 with trial guess (lambda= 1.000000)
700 --------------------------------------------------------------------------------
701
702 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
703 | Memory Disk |
704 | Model and support data 107.8 MB 0.0 MB |
705 | Electronic energy minimisation requirements 18.9 MB 0.0 MB |
706 | Geometry minimisation requirements 20.9 MB 0.0 MB |
707 | ----------------------------- |
708 | Approx. total storage required per process 147.6 MB 0.0 MB |
709 | |
710 | Requirements will fluctuate during execution and may exceed these estimates |
711 +-----------------------------------------------------------------------------+
712
713
714 -------------------------------
715 Unit Cell
716 -------------------------------
717 Real Lattice(A) Reciprocal Lattice(1/A)
718 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000
719 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000
720 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202
721
722 Lattice parameters(A) Cell Angles
723 a = 5.475451 alpha = 90.000000
724 b = 5.475451 beta = 90.000000
725 c = 5.475451 gamma = 90.000000
726
727 Current cell volume = 164.157119 A**3
728
729 ------------------------------------------------------------------------ <-- SCF
730 SCF loop Energy Fermi Energy gain Timer <-- SCF
731 energy per atom (sec) <-- SCF
732 ------------------------------------------------------------------------ <-- SCF
733 Initial -1.36323864E+003 0.00000000E+000 27.72 <-- SCF
734 1 -1.36323865E+003 4.64285521E+000 1.46970545E-006 27.86 <-- SCF
735 2 -1.36323865E+003 4.64285520E+000 7.45718682E-009 28.12 <-- SCF
736 3 -1.36323865E+003 4.64302739E+000 -1.65330754E-007 28.34 <-- SCF
737 4 -1.36323865E+003 4.64312213E+000 -1.37143802E-008 28.56 <-- SCF
738 5 -1.36323865E+003 4.64313484E+000 6.68260845E-010 28.73 <-- SCF
739 6 -1.36323865E+003 4.64314455E+000 1.38969254E-010 28.91 <-- SCF
740 ------------------------------------------------------------------------ <-- SCF
741
742 Final energy, E = -1363.238649135 eV
743 Final free energy (E-TS) = -1363.238649135 eV
744 (energies not corrected for finite basis set)
745
746 NB est. 0K energy (E-0.5TS) = -1363.238649135 eV
747
748
749 *********** Symmetrised Stress Tensor ***********
750 * *
751 * Cartesian components (GPa) *
752 * --------------------------------------------- *
753 * x y z *
754 * *
755 * x -0.000125 0.000000 0.000000 *
756 * y 0.000000 -0.000125 0.000000 *
757 * z 0.000000 0.000000 -0.000125 *
758 * *
759 * Pressure: 0.0001 *
760 * *
761 *************************************************
762
763 +------------+-------------+-------------+-----------------+ <-- min LBFGS
764 | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
765 +------------+-------------+-------------+-----------------+ <-- min LBFGS
766 | previous | 0.000000 | 0.001558 | -1363.238640 | <-- min LBFGS
767 | trial step | 1.000000 | 8.002E-006 | -1363.238636 | <-- min LBFGS
768 +------------+-------------+-------------+-----------------+ <-- min LBFGS
769
770 LBFGS: finished iteration 3 with enthalpy= -1.36323864E+003 eV
771
772 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
773 | Parameter | value | tolerance | units | OK? | <-- LBFGS
774 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
775 | dE/ion | 4.633441E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
776 | Smax | 1.248549E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS
777 +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
778
779 LBFGS: Geometry optimization completed successfully.
780
781 ================================================================================
782 LBFGS: Final Configuration:
783 ================================================================================
784
785 -------------------------------
786 Unit Cell
787 -------------------------------
788 Real Lattice(A) Reciprocal Lattice(1/A)
789 5.4754511 0.0000000 0.0000000 1.147519202 -0.000000000 -0.000000000
790 0.0000000 5.4754511 -0.0000000 -0.000000000 1.147519202 0.000000000
791 0.0000000 -0.0000000 5.4754511 -0.000000000 0.000000000 1.147519202
792
793 Lattice parameters(A) Cell Angles
794 a = 5.475451 alpha = 90.000000
795 b = 5.475451 beta = 90.000000
796 c = 5.475451 gamma = 90.000000
797
798 Current cell volume = 164.157119 A**3
799
800 LBFGS: Final Enthalpy = -1.36323864E+003 eV
801 LBFGS: Final bulk modulus = 89.15153 GPa
802
803 ******************************** Symmetrised Forces ********************************
804 * *
805 * Cartesian components (eV/A) *
806 * -------------------------------------------------------------------------------- *
807 * x y z *
808 * *
809 * Si 1 0.00000 0.00000 0.00000 *
810 * Si 2 0.00000 0.00000 0.00000 *
811 * Si 3 0.00000 0.00000 0.00000 *
812 * Si 4 0.00000 0.00000 0.00000 *
813 * Si 5 0.00000 0.00000 0.00000 *
814 * Si 6 0.00000 0.00000 0.00000 *
815 * Si 7 0.00000 0.00000 0.00000 *
816 * Si 8 0.00000 0.00000 0.00000 *
817 * *
818 ************************************************************************************
819
820 *********** Symmetrised Stress Tensor ***********
821 * *
822 * Cartesian components (GPa) *
823 * --------------------------------------------- *
824 * x y z *
825 * *
826 * x -0.000125 0.000000 0.000000 *
827 * y 0.000000 -0.000125 0.000000 *
828 * z 0.000000 0.000000 -0.000125 *
829 * *
830 * Pressure: 0.0001 *
831 * *
832 *************************************************
833
834 Pseudo atomic calculation performed for Si 3s2 3p2
835
836 Converged in 23 iterations to a total energy of -165.0674 eV
837
838 Charge spilling parameter for spin component 1 = 0.85%
839
840 Orbital Populations
841 Ion Atom Orbital Charge
842 -------------------------------------------
843 Si 1 S 1.363
844 Si 1 Px 0.879
845 Si 1 Py 0.879
846 Si 1 Pz 0.879
847 Si 2 S 1.363
848 Si 2 Px 0.879
849 Si 2 Py 0.879
850 Si 2 Pz 0.879
851 Si 3 S 1.363
852 Si 3 Px 0.879
853 Si 3 Py 0.879
854 Si 3 Pz 0.879
855 Si 4 S 1.363
856 Si 4 Px 0.879
857 Si 4 Py 0.879
858 Si 4 Pz 0.879
859 Si 5 S 1.362
860 Si 5 Px 0.879
861 Si 5 Py 0.879
862 Si 5 Pz 0.879
863 Si 6 S 1.363
864 Si 6 Px 0.879
865 Si 6 Py 0.879
866 Si 6 Pz 0.879
867 Si 7 S 1.363
868 Si 7 Px 0.879
869 Si 7 Py 0.879
870 Si 7 Pz 0.879
871 Si 8 S 1.362
872 Si 8 Px 0.879
873 Si 8 Py 0.879
874 Si 8 Pz 0.879
875 -------------------------------------------
876 Total: 32.000
877 -------------------------------------------
878
879 Atomic Populations (Mulliken)
880 -----------------------------
881 Species Ion s p d f Total Charge (e)
882 =====================================================================
883 Si 1 1.36 2.64 0.00 0.00 4.00 0.00
884 Si 2 1.36 2.64 0.00 0.00 4.00 0.00
885 Si 3 1.36 2.64 0.00 0.00 4.00 0.00
886 Si 4 1.36 2.64 0.00 0.00 4.00 0.00
887 Si 5 1.36 2.64 0.00 0.00 4.00 0.00
888 Si 6 1.36 2.64 0.00 0.00 4.00 0.00
889 Si 7 1.36 2.64 0.00 0.00 4.00 0.00
890 Si 8 1.36 2.64 0.00 0.00 4.00 0.00
891 =====================================================================
892
893 Bond Population Length (A)
894 ======================================================================
895 Si 7 -- Si 8 0.74 2.37094
896 Si 6 -- Si 8 0.74 2.37094
897 Si 5 -- Si 7 0.74 2.37094
898 Si 5 -- Si 6 0.74 2.37094
899 Si 4 -- Si 8 0.74 2.37094
900 Si 4 -- Si 5 0.74 2.37094
901 Si 3 -- Si 7 0.74 2.37094
902 Si 3 -- Si 6 0.74 2.37094
903 Si 3 -- Si 4 0.74 2.37094
904 Si 2 -- Si 8 0.74 2.37094
905 Si 2 -- Si 5 0.74 2.37094
906 Si 2 -- Si 3 0.74 2.37094
907 Si 1 -- Si 7 0.74 2.37094
908 Si 1 -- Si 6 0.74 2.37094
909 Si 1 -- Si 4 0.74 2.37094
910 Si 1 -- Si 2 0.74 2.37094
911 ======================================================================
912
913
914 Writing analysis data to Si.castep_bin
915
916 Writing model to Si.check
917
918 A BibTeX formatted list of references used in this run has been written to
919 Si.bib
920
921 Initialisation time = 3.71 s
922 Calculation time = 28.61 s
923 Finalisation time = 0.61 s
924 Total time = 32.92 s
925 Peak Memory Use = 416432 kB