Al2O3: relax.r

File relax.r, 197.3 KB (added by fgygi, at 2017-02-08T01:31:39Z)

Qbox output file for unit cell optimization

Line 
1<?xml version="1.0" encoding="UTF-8"?>
2<fpmd:simulation xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
3<uuid> d81a378e-ed99-11e6-a4fc-002590a1b284 </uuid>
4
5                   ============================
6                   I qbox 1.63.5              I
7                   I                          I
8                   I                          I
9                   I                          I
10                   I                          I
11                   I                          I
12                   I                          I
13                   I                          I
14                   I                          I
15                   I                          I
16                   I                          I
17                   I                          I
18                   I http://qboxcode.org      I
19                   ============================
20
21
22<release> 1.63.5 presto </release>
23<sysname> Linux </sysname>
24<nodename> c31.local </nodename>
25<start_time> 2017-02-08T00:59:29Z </start_time>
26<mpi_processes count="144">
27<process id="0"> c31.local </process>
28<process id="1"> c31.local </process>
29<process id="2"> c31.local </process>
30<process id="3"> c31.local </process>
31<process id="4"> c31.local </process>
32<process id="5"> c31.local </process>
33<process id="6"> c31.local </process>
34<process id="7"> c31.local </process>
35<process id="8"> c10.local </process>
36<process id="9"> c10.local </process>
37<process id="10"> c10.local </process>
38<process id="11"> c10.local </process>
39<process id="12"> c10.local </process>
40<process id="13"> c10.local </process>
41<process id="14"> c10.local </process>
42<process id="15"> c10.local </process>
43<process id="16"> c38.local </process>
44<process id="17"> c38.local </process>
45<process id="18"> c38.local </process>
46<process id="19"> c38.local </process>
47<process id="20"> c38.local </process>
48<process id="21"> c38.local </process>
49<process id="22"> c38.local </process>
50<process id="23"> c38.local </process>
51<process id="24"> c43.local </process>
52<process id="25"> c43.local </process>
53<process id="26"> c43.local </process>
54<process id="27"> c43.local </process>
55<process id="28"> c43.local </process>
56<process id="29"> c43.local </process>
57<process id="30"> c43.local </process>
58<process id="31"> c43.local </process>
59<process id="32"> c28.local </process>
60<process id="33"> c28.local </process>
61<process id="34"> c28.local </process>
62<process id="35"> c28.local </process>
63<process id="36"> c28.local </process>
64<process id="37"> c28.local </process>
65<process id="38"> c28.local </process>
66<process id="39"> c28.local </process>
67<process id="40"> c23.local </process>
68<process id="41"> c23.local </process>
69<process id="42"> c23.local </process>
70<process id="43"> c23.local </process>
71<process id="44"> c23.local </process>
72<process id="45"> c23.local </process>
73<process id="46"> c23.local </process>
74<process id="47"> c23.local </process>
75<process id="48"> c29.local </process>
76<process id="49"> c29.local </process>
77<process id="50"> c29.local </process>
78<process id="51"> c29.local </process>
79<process id="52"> c29.local </process>
80<process id="53"> c29.local </process>
81<process id="54"> c29.local </process>
82<process id="55"> c29.local </process>
83<process id="56"> c22.local </process>
84<process id="57"> c22.local </process>
85<process id="58"> c22.local </process>
86<process id="59"> c22.local </process>
87<process id="60"> c22.local </process>
88<process id="61"> c22.local </process>
89<process id="62"> c22.local </process>
90<process id="63"> c22.local </process>
91<process id="64"> c00.local </process>
92<process id="65"> c00.local </process>
93<process id="66"> c00.local </process>
94<process id="67"> c00.local </process>
95<process id="68"> c00.local </process>
96<process id="69"> c00.local </process>
97<process id="70"> c00.local </process>
98<process id="71"> c00.local </process>
99<process id="72"> c19.local </process>
100<process id="73"> c19.local </process>
101<process id="74"> c19.local </process>
102<process id="75"> c19.local </process>
103<process id="76"> c19.local </process>
104<process id="77"> c19.local </process>
105<process id="78"> c19.local </process>
106<process id="79"> c19.local </process>
107<process id="80"> c33.local </process>
108<process id="81"> c33.local </process>
109<process id="82"> c33.local </process>
110<process id="83"> c33.local </process>
111<process id="84"> c33.local </process>
112<process id="85"> c33.local </process>
113<process id="86"> c33.local </process>
114<process id="87"> c33.local </process>
115<process id="88"> c13.local </process>
116<process id="89"> c13.local </process>
117<process id="90"> c13.local </process>
118<process id="91"> c13.local </process>
119<process id="92"> c13.local </process>
120<process id="93"> c13.local </process>
121<process id="94"> c13.local </process>
122<process id="95"> c13.local </process>
123<process id="96"> c45.local </process>
124<process id="97"> c45.local </process>
125<process id="98"> c45.local </process>
126<process id="99"> c45.local </process>
127<process id="100"> c45.local </process>
128<process id="101"> c45.local </process>
129<process id="102"> c45.local </process>
130<process id="103"> c45.local </process>
131<process id="104"> c05.local </process>
132<process id="105"> c05.local </process>
133<process id="106"> c05.local </process>
134<process id="107"> c05.local </process>
135<process id="108"> c05.local </process>
136<process id="109"> c05.local </process>
137<process id="110"> c05.local </process>
138<process id="111"> c05.local </process>
139<process id="112"> c37.local </process>
140<process id="113"> c37.local </process>
141<process id="114"> c37.local </process>
142<process id="115"> c37.local </process>
143<process id="116"> c37.local </process>
144<process id="117"> c37.local </process>
145<process id="118"> c37.local </process>
146<process id="119"> c37.local </process>
147<process id="120"> c07.local </process>
148<process id="121"> c07.local </process>
149<process id="122"> c07.local </process>
150<process id="123"> c07.local </process>
151<process id="124"> c07.local </process>
152<process id="125"> c07.local </process>
153<process id="126"> c07.local </process>
154<process id="127"> c07.local </process>
155<process id="128"> c02.local </process>
156<process id="129"> c02.local </process>
157<process id="130"> c02.local </process>
158<process id="131"> c02.local </process>
159<process id="132"> c02.local </process>
160<process id="133"> c02.local </process>
161<process id="134"> c02.local </process>
162<process id="135"> c02.local </process>
163<process id="136"> c30.local </process>
164<process id="137"> c30.local </process>
165<process id="138"> c30.local </process>
166<process id="139"> c30.local </process>
167<process id="140"> c30.local </process>
168<process id="141"> c30.local </process>
169<process id="142"> c30.local </process>
170<process id="143"> c30.local </process>
171</mpi_processes>
172[qbox] <cmd>set nrowmax 72</cmd>
173[qbox] <cmd>load gs.xml</cmd>
174 LoadCmd: loading from gs.xml
175 XMLGFPreprocessor: reading from gs.xml size: 2093310906
176 XMLGFPreprocessor: read time: 18.21
177 XMLGFPreprocessor: local read rate: 0.7615 MB/s  aggregate read rate: 109.6 MB/s
178 XMLGFPreprocessor: tag fixing time: 0.009446
179 XMLGFPreprocessor: segment definition time: 0.1734
180 XMLGFPreprocessor: boundary adjustment time: 0.4706
181 XMLGFPreprocessor: transcoding time: 0.03288
182 XMLGFPreprocessor: data redistribution time: 2.087
183 XMLGFPreprocessor: XML compacting time: 0.08421
184 XMLGFPreprocessor: total time: 21.07
185 xmlcontent.size(): 231546
186 Starting XML parsing
187
188 species aluminum:
189<species name="aluminum">
190 <description>
191
192
193 This pseudopotential file has been produced using the code
194 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
195 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
196 The code is available through a link at URL www.mat-simresearch.com.
197 Documentation with the package provides a full discription of the
198 input data below.
199
200
201 While it is not required under the terms of the GNU GPL, it is
202 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
203 in any publication using these pseudopotentials.
204
205
206 Copyright 2015 The Regents of the University of California
207 
208 This work is licensed under the Creative Commons Attribution-ShareAlike
209 4.0 International License. To view a copy of this license, visit
210 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
211 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
212 
213 This pseudopotential is part of the Schlipf-Gygi norm-conserving
214 pseudopotential library. Its construction parameters were tuned to
215 reproduce materials of a training set with very high accuracy and
216 should be suitable as a general purpose pseudopotential to treat a
217 variety of different compounds. For details of the construction and
218 testing of the pseudopotential please refer to:
219 
220 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
221 http://dx.doi.org/10.1016/j.cpc.2015.05.011
222 
223 We kindly ask that you include this reference in all publications
224 associated to this pseudopotential.
225
226
227Input file for PP generation:
228
229# ATOM AND REFERENCE CONFIGURATION
230# atsym  z    nc    nv    iexc   psfile
231  Al 13.00     1     4     4      fpmd
232#
233#   n    l    f        energy (Ha)
234    1    0    2.00
235    2    0    2.00
236    2    1    6.00
237    3    0    2.00
238    3    1    1.00
239#
240# PSEUDOPOTENTIAL AND OPTIMIZATION
241# lmax
242    1
243#
244#   l,   rc,     ep,   ncon, nbas, qcut
245    0   1.29657  -3.97500    5    8  10.30030
246    1   2.41091  -2.55934    5    8   7.02214
247#
248# LOCAL POTENTIAL
249# lloc, lpopt,  rc(5),   dvloc0
250    4    5   0.93955      0.00000
251#
252# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
253# l, nproj, debl
254    0    2   3.69008
255    1    2   2.45967
256#
257# MODEL CORE CHARGE
258# icmod, fcfact
259    0   0.00000
260#
261# LOG DERIVATIVE ANALYSIS
262# epsh1, epsh2, depsh
263   -5.00    3.00    0.02
264#
265# OUTPUT GRID
266# rlmax, drl
267    6.00    0.01
268#
269# TEST CONFIGURATIONS
270# ncnf
271    0
272# nvcnf
273#   n    l    f
274 </description>
275 <symbol>Al</symbol>
276 <atomic_number>13</atomic_number>
277 <mass>26.98</mass>
278 <norm_conserving_semilocal_pseudopotential>
279 <valence_charge>11</valence_charge>
280 <mesh_spacing>0.01</mesh_spacing>
281 </norm_conserving_semilocal_pseudopotential>
282</species>
283 SLPP semilocal potential
284 rcps_ =   1.5
285
286 species oxygen:
287<species name="oxygen">
288 <description>
289
290
291 This pseudopotential file has been produced using the code
292 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
293 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
294 The code is available through a link at URL www.mat-simresearch.com.
295 Documentation with the package provides a full discription of the
296 input data below.
297
298
299 While it is not required under the terms of the GNU GPL, it is
300 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
301 in any publication using these pseudopotentials.
302
303
304 Copyright 2015 The Regents of the University of California
305 
306 This work is licensed under the Creative Commons Attribution-ShareAlike
307 4.0 International License. To view a copy of this license, visit
308 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
309 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
310 
311 This pseudopotential is part of the Schlipf-Gygi norm-conserving
312 pseudopotential library. Its construction parameters were tuned to
313 reproduce materials of a training set with very high accuracy and
314 should be suitable as a general purpose pseudopotential to treat a
315 variety of different compounds. For details of the construction and
316 testing of the pseudopotential please refer to:
317 
318 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
319 http://dx.doi.org/10.1016/j.cpc.2015.05.011
320 
321 We kindly ask that you include this reference in all publications
322 associated to this pseudopotential.
323
324
325Input file for PP generation:
326
327# ATOM AND REFERENCE CONFIGURATION
328# atsym  z    nc    nv    iexc   psfile
329  O  8.00     1     2     4      fpmd
330#
331#   n    l    f        energy (Ha)
332    1    0    2.00
333    2    0    2.00
334    2    1    4.00
335#
336# PSEUDOPOTENTIAL AND OPTIMIZATION
337# lmax
338    1
339#
340#   l,   rc,     ep,   ncon, nbas, qcut
341    0   1.29195  -0.88057    5    8   8.98916
342    1   1.47310  -0.33187    5    8   9.14990
343#
344# LOCAL POTENTIAL
345# lloc, lpopt,  rc(5),   dvloc0
346    4    5   0.90330      0.00000
347#
348# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
349# l, nproj, debl
350    0    2   1.51851
351    1    2   1.53631
352#
353# MODEL CORE CHARGE
354# icmod, fcfact
355    0   0.00000
356#
357# LOG DERIVATIVE ANALYSIS
358# epsh1, epsh2, depsh
359   -5.00    3.00    0.02
360#
361# OUTPUT GRID
362# rlmax, drl
363    6.00    0.01
364#
365# TEST CONFIGURATIONS
366# ncnf
367    0
368# nvcnf
369#   n    l    f
370 </description>
371 <symbol>O</symbol>
372 <atomic_number>8</atomic_number>
373 <mass>16</mass>
374 <norm_conserving_semilocal_pseudopotential>
375 <valence_charge>6</valence_charge>
376 <mesh_spacing>0.01</mesh_spacing>
377 </norm_conserving_semilocal_pseudopotential>
378</species>
379 SLPP semilocal potential
380 rcps_ =   1.5
381 WavefunctionHandler::startElement: wavefunction nspin=1 nel=480 nempty=0
382 WavefunctionHandler::startElement: slater_determinant
383 kpoint=0.25 -0.375 0 weight=0.25 size=240
384 WavefunctionHandler::endElement: slater_determinant
385 WavefunctionHandler::startElement: slater_determinant
386 kpoint=0.25 -0.125 0 weight=0.25 size=240
387 WavefunctionHandler::endElement: slater_determinant
388 WavefunctionHandler::startElement: slater_determinant
389 kpoint=0.25 0.125 0 weight=0.25 size=240
390 WavefunctionHandler::endElement: slater_determinant
391 WavefunctionHandler::startElement: slater_determinant
392 kpoint=0.25 0.375 0 weight=0.25 size=240
393 WavefunctionHandler::endElement: slater_determinant
394 XML parsing done
395 SampleReader: read time: 23.08 s
396[qbox] <cmd>set xc PBE</cmd>
397[qbox] <cmd>set ecuts 60</cmd>
398[qbox] <cmd>set stress ON</cmd>
399[qbox] <cmd>set wf_dyn JD</cmd>
400[qbox] <cmd>set cell_dyn CG</cmd>
401[qbox] <cmd>set cell_lock S</cmd>
402[qbox] <cmd>set scf_tol 1.e-8</cmd>
403[qbox] <cmd>run 10 20 5</cmd>
404  EnergyFunctional: np0v,np1v,np2v: 96 64 144
405  EnergyFunctional: vft->np012(): 884736
406<wavefunction ecut="32.5" nspin="1" nel="480" nempty="0">
407<cell a="15.573400 0.000000 0.000000"
408      b="0.000000 8.991320 0.000000"
409      c="0.000000 0.000000 24.549400"/>
410 reciprocal lattice vectors
411 0.403456 0.000000 0.000000
412 0.000000 0.698806 0.000000
413 0.000000 0.000000 0.255940
414<refcell a="17.000000 0.000000 0.000000"
415         b="0.000000 11.000000 0.000000"
416         c="0.000000 0.000000 26.000000"/>
417<grid nx="48" ny="30" nz="70"/>
418 kpoint: 0.250000 -0.375000 0.000000 weight: 0.250000
419<slater_determinant kpoint="0.250000 -0.375000 0.000000" size="240">
420 sdcontext: 72x2
421 basis size: 43051
422 c dimensions: 45648x240   (634x120 blocks)
423 <density_matrix form="diagonal" size="240">
424 </density_matrix>
425</slater_determinant>
426 kpoint: 0.250000 -0.125000 0.000000 weight: 0.250000
427<slater_determinant kpoint="0.250000 -0.125000 0.000000" size="240">
428 sdcontext: 72x2
429 basis size: 43025
430 c dimensions: 45648x240   (634x120 blocks)
431 <density_matrix form="diagonal" size="240">
432 </density_matrix>
433</slater_determinant>
434 kpoint: 0.250000 0.125000 0.000000 weight: 0.250000
435<slater_determinant kpoint="0.250000 0.125000 0.000000" size="240">
436 sdcontext: 72x2
437 basis size: 43025
438 c dimensions: 45648x240   (634x120 blocks)
439 <density_matrix form="diagonal" size="240">
440 </density_matrix>
441</slater_determinant>
442 kpoint: 0.250000 0.375000 0.000000 weight: 0.250000
443<slater_determinant kpoint="0.250000 0.375000 0.000000" size="240">
444 sdcontext: 72x2
445 basis size: 43051
446 c dimensions: 45648x240   (634x120 blocks)
447 <density_matrix form="diagonal" size="240">
448 </density_matrix>
449</slater_determinant>
450</wavefunction>
451<iteration count="1">
452  total_electronic_charge: 480.00000000
453  <ekin>      1125.13187917 </ekin>
454  <econf>        0.12683649 </econf>
455  <eps>      -1791.59780841 </eps>
456  <enl>       -392.81782986 </enl>
457  <ecoul>     -861.32157220 </ecoul>
458  <exc>       -319.22685873 </exc>
459  <esr>         44.85123921 </esr>
460  <eself>     1117.03838512 </eself>
461  <ets>          0.00000000 </ets>
462  <eexf>         0.00000000 </eexf>
463  <etotal>   -2239.70535354 </etotal>
464  <epv>          0.00000000 </epv>
465  <eefield>      0.00000000 </eefield>
466  <enthalpy> -2239.70535354 </enthalpy>
467<atomset>
468<unit_cell
469    a=" 15.57340000   0.00000000   0.00000000"
470    b="  0.00000000   8.99132000   0.00000000"
471    c="  0.00000000   0.00000000  24.54940000" />
472  <atom name="Al1_000" species="aluminum">
473    <position> -3.89336000 -2.24783000 8.64828000 </position>
474    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
475    <force> 0.00000183 -0.00000150 -0.00084027 </force>
476  </atom>
477  <atom name="Al1_100" species="aluminum">
478    <position> 3.89336000 2.24783000 8.64828000 </position>
479    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
480    <force> -0.00000546 -0.00000104 -0.00084059 </force>
481  </atom>
482  <atom name="Al2_000" species="aluminum">
483    <position> -3.89336000 -2.24783000 3.62644000 </position>
484    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
485    <force> 0.00000529 -0.00000084 0.00083980 </force>
486  </atom>
487  <atom name="Al2_100" species="aluminum">
488    <position> 3.89336000 2.24783000 3.62644000 </position>
489    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
490    <force> -0.00000189 -0.00000088 0.00083906 </force>
491  </atom>
492  <atom name="Al3_000" species="aluminum">
493    <position> -3.89336000 -2.24783000 -8.64828000 </position>
494    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
495    <force> 0.00000573 0.00000039 0.00085175 </force>
496  </atom>
497  <atom name="Al3_100" species="aluminum">
498    <position> 3.89336000 2.24783000 -8.64828000 </position>
499    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
500    <force> -0.00000169 0.00000112 0.00085152 </force>
501  </atom>
502  <atom name="Al4_000" species="aluminum">
503    <position> -3.89336000 -2.24783000 -3.62640000 </position>
504    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
505    <force> 0.00000181 0.00000156 -0.00083175 </force>
506  </atom>
507  <atom name="Al4_100" species="aluminum">
508    <position> 3.89336000 2.24783000 -3.62640000 </position>
509    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
510    <force> -0.00000597 0.00000042 -0.00083225 </force>
511  </atom>
512  <atom name="Al5_000" species="aluminum">
513    <position> -1.29779000 2.24783000 -7.71800000 </position>
514    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
515    <force> 0.00000145 -0.00000084 -0.00083091 </force>
516  </atom>
517  <atom name="Al5_100" species="aluminum">
518    <position> 6.48893000 -2.24783000 -7.71800000 </position>
519    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
520    <force> -0.00000641 -0.00000050 -0.00083135 </force>
521  </atom>
522  <atom name="Al6_000" species="aluminum">
523    <position> -1.29779000 2.24783000 11.80960000 </position>
524    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
525    <force> 0.00000445 -0.00000105 0.00083610 </force>
526  </atom>
527  <atom name="Al6_100" species="aluminum">
528    <position> 6.48893000 -2.24783000 11.80960000 </position>
529    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
530    <force> -0.00000364 -0.00000078 0.00083671 </force>
531  </atom>
532  <atom name="Al7_000" species="aluminum">
533    <position> -1.29779000 2.24783000 -0.46513000 </position>
534    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
535    <force> 0.00000454 0.00000083 0.00084864 </force>
536  </atom>
537  <atom name="Al7_100" species="aluminum">
538    <position> 6.48893000 -2.24783000 -0.46513000 </position>
539    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
540    <force> -0.00000354 0.00000112 0.00084970 </force>
541  </atom>
542  <atom name="Al8_000" species="aluminum">
543    <position> -1.29779000 2.24783000 4.55670000 </position>
544    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
545    <force> 0.00000157 0.00000106 -0.00084754 </force>
546  </atom>
547  <atom name="Al8_100" species="aluminum">
548    <position> 6.48893000 -2.24783000 4.55670000 </position>
549    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
550    <force> -0.00000663 0.00000004 -0.00084805 </force>
551  </atom>
552  <atom name="Al9_000" species="aluminum">
553    <position> -6.48893000 2.24783000 0.46520000 </position>
554    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
555    <force> 0.00000125 -0.00000067 -0.00085066 </force>
556  </atom>
557  <atom name="Al9_100" species="aluminum">
558    <position> 1.29779000 -2.24783000 0.46520000 </position>
559    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
560    <force> -0.00000147 -0.00000086 -0.00085008 </force>
561  </atom>
562  <atom name="Al10_000" species="aluminum">
563    <position> -6.48893000 2.24783000 -4.55670000 </position>
564    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
565    <force> 0.00000407 -0.00000104 0.00086084 </force>
566  </atom>
567  <atom name="Al10_100" species="aluminum">
568    <position> 1.29779000 -2.24783000 -4.55670000 </position>
569    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
570    <force> 0.00000069 -0.00000148 0.00086043 </force>
571  </atom>
572  <atom name="Al11_000" species="aluminum">
573    <position> -6.48893000 2.24783000 7.71802000 </position>
574    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
575    <force> 0.00000385 0.00000094 0.00084375 </force>
576  </atom>
577  <atom name="Al11_100" species="aluminum">
578    <position> 1.29779000 -2.24783000 7.71802000 </position>
579    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
580    <force> 0.00000092 0.00000159 0.00084365 </force>
581  </atom>
582  <atom name="Al12_000" species="aluminum">
583    <position> -6.48893000 2.24783000 12.73990000 </position>
584    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
585    <force> 0.00000146 0.00000102 -0.00085204 </force>
586  </atom>
587  <atom name="Al12_100" species="aluminum">
588    <position> 1.29779000 -2.24783000 12.73990000 </position>
589    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
590    <force> -0.00000210 0.00000128 -0.00085158 </force>
591  </atom>
592  <atom name="O1_000" species="oxygen">
593    <position> -1.50751000 -0.87036000 6.13736000 </position>
594    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
595    <force> -0.00072566 -0.00040057 -0.00000066 </force>
596  </atom>
597  <atom name="O1_100" species="oxygen">
598    <position> 6.27921000 3.62530000 6.13736000 </position>
599    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
600    <force> -0.00073068 -0.00039986 -0.00000207 </force>
601  </atom>
602  <atom name="O2_000" species="oxygen">
603    <position> -6.27921000 -0.87036000 6.13736000 </position>
604    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
605    <force> 0.00072999 -0.00039843 0.00000771 </force>
606  </atom>
607  <atom name="O2_100" species="oxygen">
608    <position> 1.50751000 3.62530000 6.13736000 </position>
609    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
610    <force> 0.00072811 -0.00039905 0.00000653 </force>
611  </atom>
612  <atom name="O3_000" species="oxygen">
613    <position> -3.89336000 3.98855000 6.13736000 </position>
614    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
615    <force> -0.00000034 0.00062709 0.00000315 </force>
616  </atom>
617  <atom name="O3_100" species="oxygen">
618    <position> 3.89336000 -0.50711000 6.13736000 </position>
619    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
620    <force> -0.00000146 0.00062655 0.00000269 </force>
621  </atom>
622  <atom name="O4_000" species="oxygen">
623    <position> -6.27921000 -3.62530000 -6.13730000 </position>
624    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
625    <force> 0.00072895 0.00040111 0.00000160 </force>
626  </atom>
627  <atom name="O4_100" species="oxygen">
628    <position> 1.50751000 0.87036000 -6.13730000 </position>
629    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
630    <force> 0.00072690 0.00040155 0.00000049 </force>
631  </atom>
632  <atom name="O5_000" species="oxygen">
633    <position> -1.50751000 -3.62530000 -6.13730000 </position>
634    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
635    <force> -0.00072721 0.00039815 -0.00000755 </force>
636  </atom>
637  <atom name="O5_100" species="oxygen">
638    <position> 6.27921000 0.87036000 -6.13730000 </position>
639    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
640    <force> -0.00073194 0.00039752 -0.00000878 </force>
641  </atom>
642  <atom name="O6_000" species="oxygen">
643    <position> -3.89336000 0.50711000 -6.13730000 </position>
644    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
645    <force> 0.00000277 -0.00062721 -0.00000309 </force>
646  </atom>
647  <atom name="O6_100" species="oxygen">
648    <position> 3.89336000 -3.98855000 -6.13730000 </position>
649    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
650    <force> 0.00000120 -0.00062713 -0.00000404 </force>
651  </atom>
652  <atom name="O7_000" species="oxygen">
653    <position> 1.08806000 3.62530000 -10.22890000 </position>
654    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
655    <force> -0.00072570 -0.00040162 0.00000284 </force>
656  </atom>
657  <atom name="O7_100" species="oxygen">
658    <position> -6.69863000 -0.87036000 -10.22890000 </position>
659    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
660    <force> -0.00073015 -0.00040114 0.00000160 </force>
661  </atom>
662  <atom name="O8_000" species="oxygen">
663    <position> -3.68363000 3.62530000 -10.22890000 </position>
664    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
665    <force> 0.00072864 -0.00039873 0.00001055 </force>
666  </atom>
667  <atom name="O8_100" species="oxygen">
668    <position> 4.10308000 -0.87036000 -10.22890000 </position>
669    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
670    <force> 0.00072860 -0.00039888 0.00001084 </force>
671  </atom>
672  <atom name="O9_000" species="oxygen">
673    <position> -1.29779000 -0.50711000 -10.22890000 </position>
674    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
675    <force> 0.00000044 0.00062799 0.00000644 </force>
676  </atom>
677  <atom name="O9_100" species="oxygen">
678    <position> 6.48893000 3.98855000 -10.22890000 </position>
679    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
680    <force> -0.00000460 0.00062854 0.00000736 </force>
681  </atom>
682  <atom name="O10_000" species="oxygen">
683    <position> -3.68363000 0.87036000 2.04580000 </position>
684    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
685    <force> 0.00072855 0.00039852 0.00000949 </force>
686  </atom>
687  <atom name="O10_100" species="oxygen">
688    <position> 4.10308000 -3.62530000 2.04580000 </position>
689    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
690    <force> 0.00072891 0.00039838 0.00001052 </force>
691  </atom>
692  <atom name="O11_000" species="oxygen">
693    <position> 1.08806000 0.87036000 2.04580000 </position>
694    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
695    <force> -0.00072547 0.00040180 0.00000210 </force>
696  </atom>
697  <atom name="O11_100" species="oxygen">
698    <position> -6.69863000 -3.62530000 2.04580000 </position>
699    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
700    <force> -0.00073007 0.00040145 0.00000082 </force>
701  </atom>
702  <atom name="O12_000" species="oxygen">
703    <position> -1.29779000 -3.98855000 2.04580000 </position>
704    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
705    <force> 0.00000033 -0.00062787 0.00000547 </force>
706  </atom>
707  <atom name="O12_100" species="oxygen">
708    <position> 6.48893000 0.50711000 2.04580000 </position>
709    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
710    <force> -0.00000472 -0.00062809 0.00000659 </force>
711  </atom>
712  <atom name="O13_000" species="oxygen">
713    <position> -4.10308000 3.62530000 -2.04570000 </position>
714    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
715    <force> -0.00072981 -0.00039665 -0.00001216 </force>
716  </atom>
717  <atom name="O13_100" species="oxygen">
718    <position> 3.68363000 -0.87036000 -2.04570000 </position>
719    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
720    <force> -0.00072885 -0.00039656 -0.00001155 </force>
721  </atom>
722  <atom name="O14_000" species="oxygen">
723    <position> 6.69863000 3.62530000 -2.04570000 </position>
724    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
725    <force> 0.00072719 -0.00040289 -0.00000187 </force>
726  </atom>
727  <atom name="O14_100" species="oxygen">
728    <position> -1.08806000 -0.87036000 -2.04570000 </position>
729    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
730    <force> 0.00072582 -0.00040330 -0.00000419 </force>
731  </atom>
732  <atom name="O15_000" species="oxygen">
733    <position> -6.48893000 -0.50711000 -2.04570000 </position>
734    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
735    <force> 0.00000543 0.00062818 -0.00000797 </force>
736  </atom>
737  <atom name="O15_100" species="oxygen">
738    <position> 1.29779000 3.98855000 -2.04570000 </position>
739    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
740    <force> 0.00000321 0.00062749 -0.00000718 </force>
741  </atom>
742  <atom name="O16_000" species="oxygen">
743    <position> 6.69863000 0.87036000 10.22900000 </position>
744    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
745    <force> 0.00072625 0.00040279 -0.00000497 </force>
746  </atom>
747  <atom name="O16_100" species="oxygen">
748    <position> -1.08806000 -3.62530000 10.22900000 </position>
749    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
750    <force> 0.00072508 0.00040292 -0.00000642 </force>
751  </atom>
752  <atom name="O17_000" species="oxygen">
753    <position> -4.10308000 0.87036000 10.22900000 </position>
754    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
755    <force> -0.00072898 0.00039602 -0.00001444 </force>
756  </atom>
757  <atom name="O17_100" species="oxygen">
758    <position> 3.68363000 -3.62530000 10.22900000 </position>
759    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
760    <force> -0.00072895 0.00039618 -0.00001455 </force>
761  </atom>
762  <atom name="O18_000" species="oxygen">
763    <position> -6.48893000 -3.98855000 10.22900000 </position>
764    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
765    <force> 0.00000560 -0.00062722 -0.00001051 </force>
766  </atom>
767  <atom name="O18_100" species="oxygen">
768    <position> 1.29779000 0.50711000 10.22900000 </position>
769    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
770    <force> 0.00000347 -0.00062688 -0.00000982 </force>
771  </atom>
772</atomset>
773<unit_cell_a_norm> 15.573400 </unit_cell_a_norm>
774<unit_cell_b_norm> 8.991320 </unit_cell_b_norm>
775<unit_cell_c_norm> 24.549400 </unit_cell_c_norm>
776<unit_cell_alpha>  90.000 </unit_cell_alpha>
777<unit_cell_beta>   90.000 </unit_cell_beta>
778<unit_cell_gamma>  90.000 </unit_cell_gamma>
779<unit_cell_volume> 3437.540 </unit_cell_volume>
780  <econst> -2239.70535354 </econst>
781  <ekin_ion> 0.00000000 </ekin_ion>
782  <temp_ion> 0.00000000 </temp_ion>
783 <stress_tensor unit="GPa">
784   <sigma_eks_xx>   6.50679227 </sigma_eks_xx>
785   <sigma_eks_yy>   6.65762281 </sigma_eks_yy>
786   <sigma_eks_zz>   5.92091018 </sigma_eks_zz>
787   <sigma_eks_xy>  -0.00000107 </sigma_eks_xy>
788   <sigma_eks_yz>   0.00000430 </sigma_eks_yz>
789   <sigma_eks_xz>  -0.00091384 </sigma_eks_xz>
790
791   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
792   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
793   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
794   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
795   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
796   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
797
798   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
799   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
800   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
801   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
802   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
803   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
804
805   <sigma_xx>   6.50679227 </sigma_xx>
806   <sigma_yy>   6.65762281 </sigma_yy>
807   <sigma_zz>   5.92091018 </sigma_zz>
808   <sigma_xy>  -0.00000107 </sigma_xy>
809   <sigma_yz>   0.00000430 </sigma_yz>
810   <sigma_xz>  -0.00091384 </sigma_xz>
811 </stress_tensor>
812  CGCellStepper: alpha = 0.00200000
813  BOSampleStepper: start scf iteration
814  total_electronic_charge: 480.00000000
815  <eigenvalue_sum>  -434.08219924 </eigenvalue_sum>
816  <eigenvalue_sum>  -434.08670444 </eigenvalue_sum>
817  <eigenvalue_sum>  -434.08697148 </eigenvalue_sum>
818  <eigenvalue_sum>  -434.08701708 </eigenvalue_sum>
819  <eigenvalue_sum>  -434.08703013 </eigenvalue_sum>
820  <etotal_int>   -2239.71091911 </etotal_int>
821  BOSampleStepper: end scf iteration
822  BOSampleStepper: start scf iteration
823  total_electronic_charge: 480.00000000
824  <eigenvalue_sum>  -433.54366062 </eigenvalue_sum>
825  <eigenvalue_sum>  -433.54395199 </eigenvalue_sum>
826  <etotal_int>   -2239.70857951 </etotal_int>
827  BOSampleStepper: end scf iteration
828  BOSampleStepper: start scf iteration
829  total_electronic_charge: 480.00000000
830 AndersonMixer: theta = -0.28404294
831  <eigenvalue_sum>  -433.34422336 </eigenvalue_sum>
832  <eigenvalue_sum>  -433.34424972 </eigenvalue_sum>
833  <etotal_int>   -2239.70838897 </etotal_int>
834  BOSampleStepper: end scf iteration
835  BOSampleStepper: start scf iteration
836  total_electronic_charge: 480.00000000
837 AndersonMixer: theta = -0.44974712 0.07129333
838  <eigenvalue_sum>  -433.30314166 </eigenvalue_sum>
839  <eigenvalue_sum>  -433.30314412 </eigenvalue_sum>
840  <etotal_int>   -2239.70837836 </etotal_int>
841  BOSampleStepper: end scf iteration
842  BOSampleStepper: start scf iteration
843  total_electronic_charge: 480.00000000
844 AndersonMixer: theta = -0.86121042 0.30812485 -0.05261055
845  <eigenvalue_sum>  -433.29998478 </eigenvalue_sum>
846  <eigenvalue_sum>  -433.29998482 </eigenvalue_sum>
847  <etotal_int>   -2239.70837874 </etotal_int>
848  BOSampleStepper: end scf iteration
849  BOSampleStepper: start scf iteration
850  total_electronic_charge: 480.00000000
851 AndersonMixer: theta = -0.30220739 0.00113994 0.00027558
852  <eigenvalue_sum>  -433.29934567 </eigenvalue_sum>
853  <eigenvalue_sum>  -433.29934568 </eigenvalue_sum>
854  <etotal_int>   -2239.70837877 </etotal_int>
855  BOSampleStepper: end scf iteration
856  BOSampleStepper: start scf iteration
857  total_electronic_charge: 480.00000000
858 AndersonMixer: theta = -0.60626633 0.17409329 -0.00472899
859  <eigenvalue_sum>  -433.29963558 </eigenvalue_sum>
860  <eigenvalue_sum>  -433.29963558 </eigenvalue_sum>
861  <etotal_int>   -2239.70837878 </etotal_int>
862  BOSampleStepper: end scf iteration
863  BOSampleStepper: start scf iteration
864  total_electronic_charge: 480.00000000
865 AndersonMixer: theta = 0.52380998 -0.70056383 0.15483607
866  <eigenvalue_sum>  -433.29981329 </eigenvalue_sum>
867  <eigenvalue_sum>  -433.29981329 </eigenvalue_sum>
868  <etotal_int>   -2239.70837878 </etotal_int>
869  BOSampleStepper: end scf iteration
870  <timing name="iteration" min="117.207" max="117.229"/>
871</iteration>
872<iteration count="2">
873  total_electronic_charge: 480.00000000
874  <ekin>      1124.70963308 </ekin>
875  <econf>        0.12676991 </econf>
876  <eps>      -1790.91052388 </eps>
877  <enl>       -392.71698972 </enl>
878  <ecoul>     -861.78624228 </ecoul>
879  <exc>       -319.13102591 </exc>
880  <esr>         44.33464820 </esr>
881  <eself>     1117.03838512 </eself>
882  <ets>          0.00000000 </ets>
883  <eexf>         0.00000000 </eexf>
884  <etotal>   -2239.70837878 </etotal>
885  <epv>          0.00000000 </epv>
886  <eefield>      0.00000000 </eefield>
887  <enthalpy> -2239.70837878 </enthalpy>
888<atomset>
889<unit_cell
890    a=" 15.59707900   0.00000000   0.00000000"
891    b="  0.00000000   9.00530800   0.00000000"
892    c="  0.00000000   0.00000000  24.58336584" />
893  <atom name="Al1_000" species="aluminum">
894    <position> -3.89927976 -2.25132700 8.66024383 </position>
895    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
896    <force> -0.00000368 0.00000128 -0.00075113 </force>
897  </atom>
898  <atom name="Al1_100" species="aluminum">
899    <position> 3.89927975 2.25132700 8.66024383 </position>
900    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
901    <force> -0.00000903 0.00000198 -0.00075126 </force>
902  </atom>
903  <atom name="Al2_000" species="aluminum">
904    <position> -3.89927975 -2.25132700 3.63145912 </position>
905    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
906    <force> 0.00000903 0.00000198 0.00075505 </force>
907  </atom>
908  <atom name="Al2_100" species="aluminum">
909    <position> 3.89927976 2.25132700 3.63145912 </position>
910    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
911    <force> 0.00000369 0.00000128 0.00075492 </force>
912  </atom>
913  <atom name="Al3_000" species="aluminum">
914    <position> -3.89927975 -2.25132700 -8.66024380 </position>
915    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
916    <force> 0.00000903 -0.00000198 0.00076552 </force>
917  </atom>
918  <atom name="Al3_100" species="aluminum">
919    <position> 3.89927976 2.25132700 -8.66024380 </position>
920    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
921    <force> 0.00000368 -0.00000128 0.00076539 </force>
922  </atom>
923  <atom name="Al4_000" species="aluminum">
924    <position> -3.89927976 -2.25132700 -3.63141905 </position>
925    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
926    <force> -0.00000368 -0.00000128 -0.00074998 </force>
927  </atom>
928  <atom name="Al4_100" species="aluminum">
929    <position> 3.89927975 2.25132700 -3.63141905 </position>
930    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
931    <force> -0.00000903 -0.00000197 -0.00075011 </force>
932  </atom>
933  <atom name="Al5_000" species="aluminum">
934    <position> -1.29976326 2.25132700 -7.72868006 </position>
935    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
936    <force> -0.00000458 0.00000136 -0.00074855 </force>
937  </atom>
938  <atom name="Al5_100" species="aluminum">
939    <position> 6.49879626 -2.25132700 -7.72868007 </position>
940    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
941    <force> -0.00000890 0.00000205 -0.00074885 </force>
942  </atom>
943  <atom name="Al6_000" species="aluminum">
944    <position> -1.29976325 2.25132700 11.82594109 </position>
945    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
946    <force> 0.00000721 0.00000144 0.00075338 </force>
947  </atom>
948  <atom name="Al6_100" species="aluminum">
949    <position> 6.49879626 -2.25132700 11.82594110 </position>
950    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
951    <force> 0.00000248 0.00000179 0.00075362 </force>
952  </atom>
953  <atom name="Al7_000" species="aluminum">
954    <position> -1.29976325 2.25132700 -0.46577184 </position>
955    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
956    <force> 0.00000721 -0.00000144 0.00076021 </force>
957  </atom>
958  <atom name="Al7_100" species="aluminum">
959    <position> 6.49879626 -2.25132700 -0.46577184 </position>
960    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
961    <force> 0.00000248 -0.00000179 0.00076045 </force>
962  </atom>
963  <atom name="Al8_000" species="aluminum">
964    <position> -1.29976326 2.25132700 4.56300282 </position>
965    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
966    <force> -0.00000458 -0.00000136 -0.00075835 </force>
967  </atom>
968  <atom name="Al8_100" species="aluminum">
969    <position> 6.49879626 -2.25132700 4.56300282 </position>
970    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
971    <force> -0.00000891 -0.00000205 -0.00075866 </force>
972  </atom>
973  <atom name="Al9_000" species="aluminum">
974    <position> -6.49879627 2.25132700 0.46584193 </position>
975    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
976    <force> -0.00000252 0.00000178 -0.00076511 </force>
977  </atom>
978  <atom name="Al9_100" species="aluminum">
979    <position> 1.29976326 -2.25132700 0.46584193 </position>
980    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
981    <force> -0.00000718 0.00000143 -0.00076487 </force>
982  </atom>
983  <atom name="Al10_000" species="aluminum">
984    <position> -6.49879626 2.25132700 -4.56300279 </position>
985    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
986    <force> 0.00000887 0.00000205 0.00077101 </force>
987  </atom>
988  <atom name="Al10_100" species="aluminum">
989    <position> 1.29976326 -2.25132700 -4.56300279 </position>
990    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
991    <force> 0.00000461 0.00000136 0.00077071 </force>
992  </atom>
993  <atom name="Al11_000" species="aluminum">
994    <position> -6.49879626 2.25132700 7.72870012 </position>
995    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
996    <force> 0.00000887 -0.00000205 0.00076210 </force>
997  </atom>
998  <atom name="Al11_100" species="aluminum">
999    <position> 1.29976326 -2.25132700 7.72870012 </position>
1000    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1001    <force> 0.00000462 -0.00000136 0.00076180 </force>
1002  </atom>
1003  <atom name="Al12_000" species="aluminum">
1004    <position> -6.49879627 2.25132700 12.75752485 </position>
1005    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1006    <force> -0.00000251 -0.00000178 -0.00076667 </force>
1007  </atom>
1008  <atom name="Al12_100" species="aluminum">
1009    <position> 1.29976326 -2.25132700 12.75752485 </position>
1010    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1011    <force> -0.00000718 -0.00000143 -0.00076643 </force>
1012  </atom>
1013  <atom name="O1_000" species="oxygen">
1014    <position> -1.50980359 -0.87171484 6.14585147 </position>
1015    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1016    <force> -0.00079115 -0.00043675 -0.00000011 </force>
1017  </atom>
1018  <atom name="O1_100" species="oxygen">
1019    <position> 6.28875593 3.63093916 6.14585147 </position>
1020    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1021    <force> -0.00079387 -0.00043636 -0.00000142 </force>
1022  </atom>
1023  <atom name="O2_000" species="oxygen">
1024    <position> -6.28875593 -0.87171484 6.14585149 </position>
1025    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1026    <force> 0.00079497 -0.00043442 0.00001265 </force>
1027  </atom>
1028  <atom name="O2_100" species="oxygen">
1029    <position> 1.50980359 3.63093916 6.14585149 </position>
1030    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1031    <force> 0.00079229 -0.00043481 0.00001135 </force>
1032  </atom>
1033  <atom name="O3_000" species="oxygen">
1034    <position> -3.89927977 3.99475633 6.14585148 </position>
1035    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1036    <force> -0.00000100 0.00070137 0.00000608 </force>
1037  </atom>
1038  <atom name="O3_100" species="oxygen">
1039    <position> 3.89927976 -0.50789767 6.14585148 </position>
1040    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1041    <force> -0.00000123 0.00070138 0.00000521 </force>
1042  </atom>
1043  <atom name="O4_000" species="oxygen">
1044    <position> -6.28875594 -3.63093916 -6.14579139 </position>
1045    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1046    <force> 0.00079350 0.00043752 0.00000124 </force>
1047  </atom>
1048  <atom name="O4_100" species="oxygen">
1049    <position> 1.50980359 0.87171484 -6.14579139 </position>
1050    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1051    <force> 0.00079082 0.00043790 -0.00000006 </force>
1052  </atom>
1053  <atom name="O5_000" species="oxygen">
1054    <position> -1.50980359 -3.63093916 -6.14579141 </position>
1055    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1056    <force> -0.00079308 0.00043392 -0.00001152 </force>
1057  </atom>
1058  <atom name="O5_100" species="oxygen">
1059    <position> 6.28875593 0.87171483 -6.14579141 </position>
1060    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1061    <force> -0.00079580 0.00043353 -0.00001282 </force>
1062  </atom>
1063  <atom name="O6_000" species="oxygen">
1064    <position> -3.89927976 0.50789767 -6.14579140 </position>
1065    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1066    <force> 0.00000244 -0.00070164 -0.00000525 </force>
1067  </atom>
1068  <atom name="O6_100" species="oxygen">
1069    <position> 3.89927977 -3.99475633 -6.14579140 </position>
1070    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1071    <force> 0.00000221 -0.00070164 -0.00000612 </force>
1072  </atom>
1073  <atom name="O7_000" species="oxygen">
1074    <position> 1.08971292 3.63093916 -10.24305240 </position>
1075    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1076    <force> -0.00079097 -0.00043770 0.00000082 </force>
1077  </atom>
1078  <atom name="O7_100" species="oxygen">
1079    <position> -6.70881658 -0.87171484 -10.24305241 </position>
1080    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1081    <force> -0.00079411 -0.00043732 -0.00000051 </force>
1082  </atom>
1083  <atom name="O8_000" species="oxygen">
1084    <position> -3.68922942 3.63093916 -10.24305239 </position>
1085    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1086    <force> 0.00079241 -0.00043507 0.00001228 </force>
1087  </atom>
1088  <atom name="O8_100" species="oxygen">
1089    <position> 4.10932010 -0.87171484 -10.24305239 </position>
1090    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1091    <force> 0.00079397 -0.00043505 0.00001297 </force>
1092  </atom>
1093  <atom name="O9_000" species="oxygen">
1094    <position> -1.29976326 -0.50789766 -10.24305240 </position>
1095    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1096    <force> -0.00000053 0.00070249 0.00000629 </force>
1097  </atom>
1098  <atom name="O9_100" species="oxygen">
1099    <position> 6.49879626 3.99475634 -10.24305239 </position>
1100    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1101    <force> -0.00000332 0.00070278 0.00000718 </force>
1102  </atom>
1103  <atom name="O10_000" species="oxygen">
1104    <position> -3.68922942 0.87171484 2.04863053 </position>
1105    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1106    <force> 0.00079235 0.00043470 0.00001175 </force>
1107  </atom>
1108  <atom name="O10_100" species="oxygen">
1109    <position> 4.10932010 -3.63093916 2.04863053 </position>
1110    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1111    <force> 0.00079391 0.00043469 0.00001244 </force>
1112  </atom>
1113  <atom name="O11_000" species="oxygen">
1114    <position> 1.08971292 0.87171484 2.04863051 </position>
1115    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1116    <force> -0.00079062 0.00043783 0.00000029 </force>
1117  </atom>
1118  <atom name="O11_100" species="oxygen">
1119    <position> -6.70881658 -3.63093916 2.04863051 </position>
1120    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1121    <force> -0.00079376 0.00043745 -0.00000104 </force>
1122  </atom>
1123  <atom name="O12_000" species="oxygen">
1124    <position> -1.29976326 -3.99475633 2.04863052 </position>
1125    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1126    <force> -0.00000081 -0.00070226 0.00000576 </force>
1127  </atom>
1128  <atom name="O12_100" species="oxygen">
1129    <position> 6.49879626 0.50789766 2.04863052 </position>
1130    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1131    <force> -0.00000360 -0.00070254 0.00000665 </force>
1132  </atom>
1133  <atom name="O13_000" species="oxygen">
1134    <position> -4.10932010 3.63093917 -2.04853040 </position>
1135    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1136    <force> -0.00079462 -0.00043274 -0.00001628 </force>
1137  </atom>
1138  <atom name="O13_100" species="oxygen">
1139    <position> 3.68922942 -0.87171483 -2.04853039 </position>
1140    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1141    <force> -0.00079306 -0.00043275 -0.00001559 </force>
1142  </atom>
1143  <atom name="O14_000" species="oxygen">
1144    <position> 6.70881657 3.63093915 -2.04853037 </position>
1145    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1146    <force> 0.00079243 -0.00043905 -0.00000280 </force>
1147  </atom>
1148  <atom name="O14_100" species="oxygen">
1149    <position> -1.08971292 -0.87171485 -2.04853038 </position>
1150    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1151    <force> 0.00078933 -0.00043943 -0.00000413 </force>
1152  </atom>
1153  <atom name="O15_000" species="oxygen">
1154    <position> -6.49879626 -0.50789766 -2.04853039 </position>
1155    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1156    <force> 0.00000568 0.00070220 -0.00001028 </force>
1157  </atom>
1158  <atom name="O15_100" species="oxygen">
1159    <position> 1.29976327 3.99475633 -2.04853039 </position>
1160    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1161    <force> 0.00000293 0.00070192 -0.00000940 </force>
1162  </atom>
1163  <atom name="O16_000" species="oxygen">
1164    <position> 6.70881657 0.87171485 10.24315254 </position>
1165    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1166    <force> 0.00079196 0.00043850 -0.00000119 </force>
1167  </atom>
1168  <atom name="O16_100" species="oxygen">
1169    <position> -1.08971292 -3.63093915 10.24315253 </position>
1170    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1171    <force> 0.00078886 0.00043888 -0.00000252 </force>
1172  </atom>
1173  <atom name="O17_000" species="oxygen">
1174    <position> -4.10932010 0.87171483 10.24315252 </position>
1175    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1176    <force> -0.00079391 0.00043261 -0.00001467 </force>
1177  </atom>
1178  <atom name="O17_100" species="oxygen">
1179    <position> 3.68922942 -3.63093917 10.24315252 </position>
1180    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1181    <force> -0.00079234 0.00043262 -0.00001398 </force>
1182  </atom>
1183  <atom name="O18_000" species="oxygen">
1184    <position> -6.49879626 -3.99475633 10.24315253 </position>
1185    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1186    <force> 0.00000544 -0.00070151 -0.00000867 </force>
1187  </atom>
1188  <atom name="O18_100" species="oxygen">
1189    <position> 1.29976327 0.50789767 10.24315253 </position>
1190    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1191    <force> 0.00000269 -0.00070123 -0.00000778 </force>
1192  </atom>
1193</atomset>
1194<unit_cell_a_norm> 15.597079 </unit_cell_a_norm>
1195<unit_cell_b_norm> 9.005308 </unit_cell_b_norm>
1196<unit_cell_c_norm> 24.583366 </unit_cell_c_norm>
1197<unit_cell_alpha>  90.000 </unit_cell_alpha>
1198<unit_cell_beta>   90.000 </unit_cell_beta>
1199<unit_cell_gamma>  90.000 </unit_cell_gamma>
1200<unit_cell_volume> 3452.894 </unit_cell_volume>
1201  <econst> -2239.70837878 </econst>
1202  <ekin_ion> 0.00000000 </ekin_ion>
1203  <temp_ion> 0.00000000 </temp_ion>
1204 <stress_tensor unit="GPa">
1205   <sigma_eks_xx>   5.29827753 </sigma_eks_xx>
1206   <sigma_eks_yy>   5.44521309 </sigma_eks_yy>
1207   <sigma_eks_zz>   4.88926295 </sigma_eks_zz>
1208   <sigma_eks_xy>   0.00000002 </sigma_eks_xy>
1209   <sigma_eks_yz>   0.00000010 </sigma_eks_yz>
1210   <sigma_eks_xz>  -0.00112433 </sigma_eks_xz>
1211
1212   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
1213   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
1214   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
1215   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
1216   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
1217   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
1218
1219   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
1220   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
1221   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
1222   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
1223   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
1224   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
1225
1226   <sigma_xx>   5.29827753 </sigma_xx>
1227   <sigma_yy>   5.44521309 </sigma_yy>
1228   <sigma_zz>   4.88926295 </sigma_zz>
1229   <sigma_xy>   0.00000002 </sigma_xy>
1230   <sigma_yz>   0.00000010 </sigma_yz>
1231   <sigma_xz>  -0.00112433 </sigma_xz>
1232 </stress_tensor>
1233  CGCellStepper: alpha = 0.00420000
1234  BOSampleStepper: start scf iteration
1235  total_electronic_charge: 480.00000000
1236  <eigenvalue_sum>  -433.65143804 </eigenvalue_sum>
1237  <eigenvalue_sum>  -433.65687343 </eigenvalue_sum>
1238  <eigenvalue_sum>  -433.65719606 </eigenvalue_sum>
1239  <eigenvalue_sum>  -433.65725126 </eigenvalue_sum>
1240  <eigenvalue_sum>  -433.65726709 </eigenvalue_sum>
1241  <etotal_int>   -2239.71409430 </etotal_int>
1242  BOSampleStepper: end scf iteration
1243  BOSampleStepper: start scf iteration
1244  total_electronic_charge: 480.00000000
1245  <eigenvalue_sum>  -433.05923753 </eigenvalue_sum>
1246  <eigenvalue_sum>  -433.05959159 </eigenvalue_sum>
1247  <etotal_int>   -2239.71126708 </etotal_int>
1248  BOSampleStepper: end scf iteration
1249  BOSampleStepper: start scf iteration
1250  total_electronic_charge: 480.00000000
1251 AndersonMixer: theta = -0.28165622
1252  <eigenvalue_sum>  -432.84091639 </eigenvalue_sum>
1253  <eigenvalue_sum>  -432.84094802 </eigenvalue_sum>
1254  <etotal_int>   -2239.71103798 </etotal_int>
1255  BOSampleStepper: end scf iteration
1256  BOSampleStepper: start scf iteration
1257  total_electronic_charge: 480.00000000
1258 AndersonMixer: theta = -0.44781854 0.06986925
1259  <eigenvalue_sum>  -432.79537651 </eigenvalue_sum>
1260  <eigenvalue_sum>  -432.79537950 </eigenvalue_sum>
1261  <etotal_int>   -2239.71102501 </etotal_int>
1262  BOSampleStepper: end scf iteration
1263  BOSampleStepper: start scf iteration
1264  total_electronic_charge: 480.00000000
1265 AndersonMixer: theta = -0.92188998 0.32804737 -0.05521875
1266  <eigenvalue_sum>  -432.79176978 </eigenvalue_sum>
1267  <eigenvalue_sum>  -432.79176983 </eigenvalue_sum>
1268  <etotal_int>   -2239.71102547 </etotal_int>
1269  BOSampleStepper: end scf iteration
1270  BOSampleStepper: start scf iteration
1271  total_electronic_charge: 480.00000000
1272 AndersonMixer: theta = -0.25866702 -0.00331212 0.00108231
1273  <eigenvalue_sum>  -432.79117700 </eigenvalue_sum>
1274  <eigenvalue_sum>  -432.79117700 </eigenvalue_sum>
1275  <etotal_int>   -2239.71102551 </etotal_int>
1276  BOSampleStepper: end scf iteration
1277  BOSampleStepper: start scf iteration
1278  total_electronic_charge: 480.00000000
1279 AndersonMixer: theta = -0.81400336 0.19973729 -0.00391389
1280  <eigenvalue_sum>  -432.79154522 </eigenvalue_sum>
1281  <eigenvalue_sum>  -432.79154522 </eigenvalue_sum>
1282  <etotal_int>   -2239.71102552 </etotal_int>
1283  BOSampleStepper: end scf iteration
1284  BOSampleStepper: start scf iteration
1285  total_electronic_charge: 480.00000000
1286 AndersonMixer: theta = 0.67511525 -0.64416721 0.12904948
1287  <eigenvalue_sum>  -432.79167210 </eigenvalue_sum>
1288  <eigenvalue_sum>  -432.79167210 </eigenvalue_sum>
1289  <etotal_int>   -2239.71102552 </etotal_int>
1290  BOSampleStepper: end scf iteration
1291  <timing name="iteration" min="114.861" max="114.871"/>
1292</iteration>
1293<iteration count="3">
1294  total_electronic_charge: 480.00000000
1295  <ekin>      1124.24861048 </ekin>
1296  <econf>        0.12669178 </econf>
1297  <eps>      -1790.16184085 </eps>
1298  <enl>       -392.60672498 </enl>
1299  <ecoul>     -862.29158507 </ecoul>
1300  <exc>       -319.02617688 </exc>
1301  <esr>         43.77294951 </esr>
1302  <eself>     1117.03838512 </eself>
1303  <ets>          0.00000000 </ets>
1304  <eexf>         0.00000000 </eexf>
1305  <etotal>   -2239.71102552 </etotal>
1306  <epv>          0.00000000 </epv>
1307  <eefield>      0.00000000 </eefield>
1308  <enthalpy> -2239.71102552 </enthalpy>
1309<atomset>
1310<unit_cell
1311    a=" 15.62312590   0.00000000   0.00000000"
1312    b="  0.00000000   9.02069480   0.00000000"
1313    c="  0.00000000   0.00000000  24.62072826" />
1314  <atom name="Al1_000" species="aluminum">
1315    <position> -3.90579150 -2.25517371 8.67340403 </position>
1316    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1317    <force> -0.00000845 0.00000402 -0.00066139 </force>
1318  </atom>
1319  <atom name="Al1_100" species="aluminum">
1320    <position> 3.90579148 2.25517370 8.67340403 </position>
1321    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1322    <force> -0.00001371 0.00000470 -0.00066150 </force>
1323  </atom>
1324  <atom name="Al2_000" species="aluminum">
1325    <position> -3.90579148 -2.25517370 3.63698016 </position>
1326    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1327    <force> 0.00001371 0.00000470 0.00066408 </force>
1328  </atom>
1329  <atom name="Al2_100" species="aluminum">
1330    <position> 3.90579150 2.25517370 3.63698015 </position>
1331    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1332    <force> 0.00000844 0.00000402 0.00066397 </force>
1333  </atom>
1334  <atom name="Al3_000" species="aluminum">
1335    <position> -3.90579148 -2.25517370 -8.67340398 </position>
1336    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1337    <force> 0.00001371 -0.00000470 0.00067522 </force>
1338  </atom>
1339  <atom name="Al3_100" species="aluminum">
1340    <position> 3.90579150 2.25517370 -8.67340398 </position>
1341    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1342    <force> 0.00000844 -0.00000402 0.00067511 </force>
1343  </atom>
1344  <atom name="Al4_000" species="aluminum">
1345    <position> -3.90579150 -2.25517369 -3.63694000 </position>
1346    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1347    <force> -0.00000845 -0.00000402 -0.00065874 </force>
1348  </atom>
1349  <atom name="Al4_100" species="aluminum">
1350    <position> 3.90579148 2.25517370 -3.63694001 </position>
1351    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1352    <force> -0.00001371 -0.00000469 -0.00065885 </force>
1353  </atom>
1354  <atom name="Al5_000" species="aluminum">
1355    <position> -1.30193384 2.25517370 -7.74042814 </position>
1356    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1357    <force> -0.00000935 0.00000410 -0.00065758 </force>
1358  </atom>
1359  <atom name="Al5_100" species="aluminum">
1360    <position> 6.50964914 -2.25517370 -7.74042814 </position>
1361    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1362    <force> -0.00001356 0.00000476 -0.00065785 </force>
1363  </atom>
1364  <atom name="Al6_000" species="aluminum">
1365    <position> -1.30193383 2.25517370 11.84391630 </position>
1366    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1367    <force> 0.00001190 0.00000418 0.00066246 </force>
1368  </atom>
1369  <atom name="Al6_100" species="aluminum">
1370    <position> 6.50964915 -2.25517370 11.84391631 </position>
1371    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1372    <force> 0.00000728 0.00000451 0.00066268 </force>
1373  </atom>
1374  <atom name="Al7_000" species="aluminum">
1375    <position> -1.30193383 2.25517370 -0.46647786 </position>
1376    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1377    <force> 0.00001190 -0.00000418 0.00066994 </force>
1378  </atom>
1379  <atom name="Al7_100" species="aluminum">
1380    <position> 6.50964915 -2.25517369 -0.46647786 </position>
1381    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1382    <force> 0.00000728 -0.00000451 0.00067017 </force>
1383  </atom>
1384  <atom name="Al8_000" species="aluminum">
1385    <position> -1.30193384 2.25517370 4.56993592 </position>
1386    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1387    <force> -0.00000935 -0.00000410 -0.00066831 </force>
1388  </atom>
1389  <atom name="Al8_100" species="aluminum">
1390    <position> 6.50964914 -2.25517370 4.56993592 </position>
1391    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1392    <force> -0.00001356 -0.00000476 -0.00066859 </force>
1393  </atom>
1394  <atom name="Al9_000" species="aluminum">
1395    <position> -6.50964916 2.25517370 0.46654805 </position>
1396    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1397    <force> -0.00000728 0.00000451 -0.00067423 </force>
1398  </atom>
1399  <atom name="Al9_100" species="aluminum">
1400    <position> 1.30193384 -2.25517370 0.46654806 </position>
1401    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1402    <force> -0.00001190 0.00000417 -0.00067401 </force>
1403  </atom>
1404  <atom name="Al10_000" species="aluminum">
1405    <position> -6.50964915 2.25517370 -4.56993586 </position>
1406    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1407    <force> 0.00001357 0.00000477 0.00068102 </force>
1408  </atom>
1409  <atom name="Al10_100" species="aluminum">
1410    <position> 1.30193385 -2.25517371 -4.56993586 </position>
1411    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1412    <force> 0.00000935 0.00000410 0.00068074 </force>
1413  </atom>
1414  <atom name="Al11_000" species="aluminum">
1415    <position> -6.50964915 2.25517370 7.74044825 </position>
1416    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1417    <force> 0.00001357 -0.00000477 0.00067067 </force>
1418  </atom>
1419  <atom name="Al11_100" species="aluminum">
1420    <position> 1.30193385 -2.25517369 7.74044825 </position>
1421    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1422    <force> 0.00000935 -0.00000410 0.00067039 </force>
1423  </atom>
1424  <atom name="Al12_000" species="aluminum">
1425    <position> -6.50964916 2.25517370 12.77691218 </position>
1426    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1427    <force> -0.00000728 -0.00000451 -0.00067629 </force>
1428  </atom>
1429  <atom name="Al12_100" species="aluminum">
1430    <position> 1.30193384 -2.25517369 12.77691218 </position>
1431    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1432    <force> -0.00001190 -0.00000417 -0.00067607 </force>
1433  </atom>
1434  <atom name="O1_000" species="oxygen">
1435    <position> -1.51232654 -0.87320517 6.15519209 </position>
1436    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1437    <force> -0.00086149 -0.00047628 -0.00000261 </force>
1438  </atom>
1439  <atom name="O1_100" species="oxygen">
1440    <position> 6.29925645 3.63714223 6.15519208 </position>
1441    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1442    <force> -0.00086413 -0.00047592 -0.00000388 </force>
1443  </atom>
1444  <atom name="O2_000" species="oxygen">
1445    <position> -6.29925645 -0.87320516 6.15519213 </position>
1446    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1447    <force> 0.00086525 -0.00047399 0.00001417 </force>
1448  </atom>
1449  <atom name="O2_100" species="oxygen">
1450    <position> 1.51232655 3.63714224 6.15519212 </position>
1451    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1452    <force> 0.00086260 -0.00047436 0.00001289 </force>
1453  </atom>
1454  <atom name="O3_000" species="oxygen">
1455    <position> -3.90579151 4.00158330 6.15519211 </position>
1456    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1457    <force> -0.00000100 0.00078232 0.00000560 </force>
1458  </atom>
1459  <atom name="O3_100" species="oxygen">
1460    <position> 3.90579150 -0.50876410 6.15519210 </position>
1461    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1462    <force> -0.00000121 0.00078232 0.00000473 </force>
1463  </atom>
1464  <atom name="O4_000" species="oxygen">
1465    <position> -6.29925646 -3.63714223 -6.15513191 </position>
1466    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1467    <force> 0.00086379 0.00047701 0.00000376 </force>
1468  </atom>
1469  <atom name="O4_100" species="oxygen">
1470    <position> 1.51232655 0.87320517 -6.15513192 </position>
1471    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1472    <force> 0.00086114 0.00047737 0.00000248 </force>
1473  </atom>
1474  <atom name="O5_000" species="oxygen">
1475    <position> -1.51232655 -3.63714224 -6.15513195 </position>
1476    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1477    <force> -0.00086336 0.00047351 -0.00001302 </force>
1478  </atom>
1479  <atom name="O5_100" species="oxygen">
1480    <position> 6.29925645 0.87320516 -6.15513196 </position>
1481    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1482    <force> -0.00086600 0.00047314 -0.00001429 </force>
1483  </atom>
1484  <atom name="O6_000" species="oxygen">
1485    <position> -3.90579149 0.50876409 -6.15513193 </position>
1486    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1487    <force> 0.00000236 -0.00078256 -0.00000473 </force>
1488  </atom>
1489  <atom name="O6_100" species="oxygen">
1490    <position> 3.90579151 -4.00158330 -6.15513194 </position>
1491    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1492    <force> 0.00000215 -0.00078256 -0.00000560 </force>
1493  </atom>
1494  <atom name="O7_000" species="oxygen">
1495    <position> 1.09153112 3.63714223 -10.25862005 </position>
1496    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1497    <force> -0.00086129 -0.00047721 -0.00000119 </force>
1498  </atom>
1499  <atom name="O7_100" species="oxygen">
1500    <position> -6.72002182 -0.87320517 -10.25862005 </position>
1501    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1502    <force> -0.00086439 -0.00047685 -0.00000249 </force>
1503  </atom>
1504  <atom name="O8_000" species="oxygen">
1505    <position> -3.69538877 3.63714224 -10.25862001 </position>
1506    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1507    <force> 0.00086270 -0.00047462 0.00001431 </force>
1508  </atom>
1509  <atom name="O8_100" species="oxygen">
1510    <position> 4.11618421 -0.87320516 -10.25862001 </position>
1511    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1512    <force> 0.00086426 -0.00047460 0.00001499 </force>
1513  </atom>
1514  <atom name="O9_000" species="oxygen">
1515    <position> -1.30193384 -0.50876409 -10.25862003 </position>
1516    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1517    <force> -0.00000054 0.00078342 0.00000631 </force>
1518  </atom>
1519  <atom name="O9_100" species="oxygen">
1520    <position> 6.50964915 4.00158331 -10.25862003 </position>
1521    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1522    <force> -0.00000325 0.00078368 0.00000717 </force>
1523  </atom>
1524  <atom name="O10_000" species="oxygen">
1525    <position> -3.69538877 0.87320516 2.05174411 </position>
1526    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1527    <force> 0.00086263 0.00047426 0.00001369 </force>
1528  </atom>
1529  <atom name="O10_100" species="oxygen">
1530    <position> 4.11618421 -3.63714224 2.05174411 </position>
1531    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1532    <force> 0.00086419 0.00047425 0.00001437 </force>
1533  </atom>
1534  <atom name="O11_000" species="oxygen">
1535    <position> 1.09153112 0.87320517 2.05174408 </position>
1536    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1537    <force> -0.00086094 0.00047733 -0.00000181 </force>
1538  </atom>
1539  <atom name="O11_100" species="oxygen">
1540    <position> -6.72002182 -3.63714223 2.05174407 </position>
1541    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1542    <force> -0.00086404 0.00047697 -0.00000311 </force>
1543  </atom>
1544  <atom name="O12_000" species="oxygen">
1545    <position> -1.30193384 -4.00158331 2.05174409 </position>
1546    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1547    <force> -0.00000081 -0.00078318 0.00000569 </force>
1548  </atom>
1549  <atom name="O12_100" species="oxygen">
1550    <position> 6.50964915 0.50876409 2.05174410 </position>
1551    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1552    <force> -0.00000353 -0.00078344 0.00000655 </force>
1553  </atom>
1554  <atom name="O13_000" species="oxygen">
1555    <position> -4.11618422 3.63714225 -2.05164383 </position>
1556    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1557    <force> -0.00086486 -0.00047234 -0.00001778 </force>
1558  </atom>
1559  <atom name="O13_100" species="oxygen">
1560    <position> 3.69538877 -0.87320515 -2.05164383 </position>
1561    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1562    <force> -0.00086330 -0.00047236 -0.00001709 </force>
1563  </atom>
1564  <atom name="O14_000" species="oxygen">
1565    <position> 6.72002180 3.63714222 -2.05164379 </position>
1566    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1567    <force> 0.00086275 -0.00047851 -0.00000029 </force>
1568  </atom>
1569  <atom name="O14_100" species="oxygen">
1570    <position> -1.09153112 -0.87320518 -2.05164380 </position>
1571    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1572    <force> 0.00085965 -0.00047887 -0.00000159 </force>
1573  </atom>
1574  <atom name="O15_000" species="oxygen">
1575    <position> -6.50964914 -0.50876409 -2.05164381 </position>
1576    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1577    <force> 0.00000556 0.00078308 -0.00000974 </force>
1578  </atom>
1579  <atom name="O15_100" species="oxygen">
1580    <position> 1.30193386 4.00158331 -2.05164381 </position>
1581    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1582    <force> 0.00000284 0.00078282 -0.00000888 </force>
1583  </atom>
1584  <atom name="O16_000" species="oxygen">
1585    <position> 6.72002180 0.87320518 10.25872033 </position>
1586    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1587    <force> 0.00086230 0.00047798 0.00000052 </force>
1588  </atom>
1589  <atom name="O16_100" species="oxygen">
1590    <position> -1.09153112 -3.63714222 10.25872032 </position>
1591    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1592    <force> 0.00085920 0.00047834 -0.00000078 </force>
1593  </atom>
1594  <atom name="O17_000" species="oxygen">
1595    <position> -4.11618421 0.87320515 10.25872029 </position>
1596    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1597    <force> -0.00086417 0.00047222 -0.00001696 </force>
1598  </atom>
1599  <atom name="O17_100" species="oxygen">
1600    <position> 3.69538877 -3.63714225 10.25872029 </position>
1601    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1602    <force> -0.00086261 0.00047223 -0.00001628 </force>
1603  </atom>
1604  <atom name="O18_000" species="oxygen">
1605    <position> -6.50964914 -4.00158330 10.25872030 </position>
1606    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1607    <force> 0.00000533 -0.00078242 -0.00000893 </force>
1608  </atom>
1609  <atom name="O18_100" species="oxygen">
1610    <position> 1.30193386 0.50876410 10.25872031 </position>
1611    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1612    <force> 0.00000261 -0.00078216 -0.00000807 </force>
1613  </atom>
1614</atomset>
1615<unit_cell_a_norm> 15.623126 </unit_cell_a_norm>
1616<unit_cell_b_norm> 9.020695 </unit_cell_b_norm>
1617<unit_cell_c_norm> 24.620728 </unit_cell_c_norm>
1618<unit_cell_alpha>  90.000 </unit_cell_alpha>
1619<unit_cell_beta>   90.000 </unit_cell_beta>
1620<unit_cell_gamma>  90.000 </unit_cell_gamma>
1621<unit_cell_volume> 3469.835 </unit_cell_volume>
1622  <econst> -2239.71102552 </econst>
1623  <ekin_ion> 0.00000000 </ekin_ion>
1624  <temp_ion> 0.00000000 </temp_ion>
1625 <stress_tensor unit="GPa">
1626   <sigma_eks_xx>   3.99472930 </sigma_eks_xx>
1627   <sigma_eks_yy>   4.13772867 </sigma_eks_yy>
1628   <sigma_eks_zz>   3.77600785 </sigma_eks_zz>
1629   <sigma_eks_xy>   0.00000002 </sigma_eks_xy>
1630   <sigma_eks_yz>   0.00000014 </sigma_eks_yz>
1631   <sigma_eks_xz>  -0.00137867 </sigma_eks_xz>
1632
1633   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
1634   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
1635   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
1636   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
1637   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
1638   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
1639
1640   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
1641   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
1642   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
1643   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
1644   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
1645   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
1646
1647   <sigma_xx>   3.99472930 </sigma_xx>
1648   <sigma_yy>   4.13772867 </sigma_yy>
1649   <sigma_zz>   3.77600785 </sigma_zz>
1650   <sigma_xy>   0.00000002 </sigma_xy>
1651   <sigma_yz>   0.00000014 </sigma_yz>
1652   <sigma_xz>  -0.00137867 </sigma_xz>
1653 </stress_tensor>
1654  CGCellStepper: alpha = 0.00882000
1655  BOSampleStepper: start scf iteration
1656  total_electronic_charge: 480.00000000
1657  <eigenvalue_sum>  -433.53059615 </eigenvalue_sum>
1658  <eigenvalue_sum>  -433.55440362 </eigenvalue_sum>
1659  <eigenvalue_sum>  -433.55582055 </eigenvalue_sum>
1660  <eigenvalue_sum>  -433.55606221 </eigenvalue_sum>
1661  <eigenvalue_sum>  -433.55613157 </eigenvalue_sum>
1662  <etotal_int>   -2239.72779750 </etotal_int>
1663  BOSampleStepper: end scf iteration
1664  BOSampleStepper: start scf iteration
1665  total_electronic_charge: 480.00000000
1666  <eigenvalue_sum>  -432.29667157 </eigenvalue_sum>
1667  <eigenvalue_sum>  -432.29825178 </eigenvalue_sum>
1668  <etotal_int>   -2239.71535738 </etotal_int>
1669  BOSampleStepper: end scf iteration
1670  BOSampleStepper: start scf iteration
1671  total_electronic_charge: 480.00000000
1672 AndersonMixer: theta = -0.27555446
1673  <eigenvalue_sum>  -431.84374015 </eigenvalue_sum>
1674  <eigenvalue_sum>  -431.84387682 </eigenvalue_sum>
1675  <etotal_int>   -2239.71435912 </etotal_int>
1676  BOSampleStepper: end scf iteration
1677  BOSampleStepper: start scf iteration
1678  total_electronic_charge: 480.00000000
1679 AndersonMixer: theta = -0.44258722 0.06612465
1680  <eigenvalue_sum>  -431.74588142 </eigenvalue_sum>
1681  <eigenvalue_sum>  -431.74589481 </eigenvalue_sum>
1682  <etotal_int>   -2239.71430019 </etotal_int>
1683  BOSampleStepper: end scf iteration
1684  BOSampleStepper: start scf iteration
1685  total_electronic_charge: 480.00000000
1686 AndersonMixer: theta = -0.73250736 0.26245793 -0.04327915
1687  <eigenvalue_sum>  -431.73864208 </eigenvalue_sum>
1688  <eigenvalue_sum>  -431.73864229 </eigenvalue_sum>
1689  <etotal_int>   -2239.71430229 </etotal_int>
1690  BOSampleStepper: end scf iteration
1691  BOSampleStepper: start scf iteration
1692  total_electronic_charge: 480.00000000
1693 AndersonMixer: theta = -0.37534866 -0.00164463 0.00104554
1694  <eigenvalue_sum>  -431.73684065 </eigenvalue_sum>
1695  <eigenvalue_sum>  -431.73684069 </eigenvalue_sum>
1696  <etotal_int>   -2239.71430245 </etotal_int>
1697  BOSampleStepper: end scf iteration
1698  BOSampleStepper: start scf iteration
1699  total_electronic_charge: 480.00000000
1700 AndersonMixer: theta = -0.40241758 0.15342479 -0.00581971
1701  <eigenvalue_sum>  -431.73747670 </eigenvalue_sum>
1702  <eigenvalue_sum>  -431.73747670 </eigenvalue_sum>
1703  <etotal_int>   -2239.71430247 </etotal_int>
1704  BOSampleStepper: end scf iteration
1705  BOSampleStepper: start scf iteration
1706  total_electronic_charge: 480.00000000
1707 AndersonMixer: theta = 0.43501717 -0.71678738 0.18675321
1708  <eigenvalue_sum>  -431.73798143 </eigenvalue_sum>
1709  <eigenvalue_sum>  -431.73798143 </eigenvalue_sum>
1710  <etotal_int>   -2239.71430247 </etotal_int>
1711  BOSampleStepper: end scf iteration
1712  BOSampleStepper: start scf iteration
1713  total_electronic_charge: 480.00000000
1714 AndersonMixer: theta = -0.66374517 0.40812589 0.01576814
1715  <eigenvalue_sum>  -431.73781390 </eigenvalue_sum>
1716  <eigenvalue_sum>  -431.73781390 </eigenvalue_sum>
1717  <etotal_int>   -2239.71430247 </etotal_int>
1718  BOSampleStepper: end scf iteration
1719  <timing name="iteration" min="127.671" max="127.682"/>
1720</iteration>
1721<iteration count="4">
1722  total_electronic_charge: 480.00000000
1723  <ekin>      1123.29191375 </ekin>
1724  <econf>        0.12650986 </econf>
1725  <eps>      -1788.61396651 </eps>
1726  <enl>       -392.37739921 </enl>
1727  <ecoul>     -863.33347602 </ecoul>
1728  <exc>       -318.80788435 </exc>
1729  <esr>         42.61537521 </esr>
1730  <eself>     1117.03838512 </eself>
1731  <ets>          0.00000000 </ets>
1732  <eexf>         0.00000000 </eexf>
1733  <etotal>   -2239.71430247 </etotal>
1734  <epv>          0.00000000 </epv>
1735  <eefield>      0.00000000 </eefield>
1736  <enthalpy> -2239.71430247 </enthalpy>
1737<atomset>
1738<unit_cell
1739    a=" 15.67782439   0.00000000   0.00000000"
1740    b="  0.00000000   9.05300708   0.00000000"
1741    c="  0.00000000   0.00000000  24.69918934" />
1742  <atom name="Al1_000" species="aluminum">
1743    <position> -3.91946615 -2.26325178 8.70104044 </position>
1744    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1745    <force> -0.00001800 0.00000924 -0.00047907 </force>
1746  </atom>
1747  <atom name="Al1_100" species="aluminum">
1748    <position> 3.91946612 2.26325176 8.70104044 </position>
1749    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1750    <force> -0.00002316 0.00000988 -0.00047915 </force>
1751  </atom>
1752  <atom name="Al2_000" species="aluminum">
1753    <position> -3.91946612 -2.26325178 3.64857435 </position>
1754    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1755    <force> 0.00002316 0.00000988 0.00048177 </force>
1756  </atom>
1757  <atom name="Al2_100" species="aluminum">
1758    <position> 3.91946615 2.26325176 3.64857434 </position>
1759    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1760    <force> 0.00001800 0.00000924 0.00048169 </force>
1761  </atom>
1762  <atom name="Al3_000" species="aluminum">
1763    <position> -3.91946611 -2.26325177 -8.70104034 </position>
1764    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1765    <force> 0.00002316 -0.00000988 0.00049255 </force>
1766  </atom>
1767  <atom name="Al3_100" species="aluminum">
1768    <position> 3.91946615 2.26325178 -8.70104034 </position>
1769    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1770    <force> 0.00001800 -0.00000924 0.00049248 </force>
1771  </atom>
1772  <atom name="Al4_000" species="aluminum">
1773    <position> -3.91946615 -2.26325176 -3.64853403 </position>
1774    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1775    <force> -0.00001800 -0.00000924 -0.00047666 </force>
1776  </atom>
1777  <atom name="Al4_100" species="aluminum">
1778    <position> 3.91946611 2.26325177 -3.64853404 </position>
1779    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1780    <force> -0.00002316 -0.00000987 -0.00047674 </force>
1781  </atom>
1782  <atom name="Al5_000" species="aluminum">
1783    <position> -1.30649206 2.26325176 -7.76509912 </position>
1784    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1785    <force> -0.00001891 0.00000932 -0.00047550 </force>
1786  </atom>
1787  <atom name="Al5_100" species="aluminum">
1788    <position> 6.53244019 -2.26325177 -7.76509912 </position>
1789    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1790    <force> -0.00002298 0.00000994 -0.00047572 </force>
1791  </atom>
1792  <atom name="Al6_000" species="aluminum">
1793    <position> -1.30649204 2.26325176 11.88166426 </position>
1794    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1795    <force> 0.00002138 0.00000940 0.00048019 </force>
1796  </atom>
1797  <atom name="Al6_100" species="aluminum">
1798    <position> 6.53244022 -2.26325178 11.88166426 </position>
1799    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1800    <force> 0.00001689 0.00000969 0.00048037 </force>
1801  </atom>
1802  <atom name="Al7_000" species="aluminum">
1803    <position> -1.30649204 2.26325178 -0.46796048 </position>
1804    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1805    <force> 0.00002138 -0.00000940 0.00048740 </force>
1806  </atom>
1807  <atom name="Al7_100" species="aluminum">
1808    <position> 6.53244022 -2.26325176 -0.46796047 </position>
1809    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1810    <force> 0.00001689 -0.00000970 0.00048758 </force>
1811  </atom>
1812  <atom name="Al8_000" species="aluminum">
1813    <position> -1.30649206 2.26325178 4.58449540 </position>
1814    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1815    <force> -0.00001891 -0.00000932 -0.00048595 </force>
1816  </atom>
1817  <atom name="Al8_100" species="aluminum">
1818    <position> 6.53244019 -2.26325177 4.58449540 </position>
1819    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1820    <force> -0.00002298 -0.00000994 -0.00048617 </force>
1821  </atom>
1822  <atom name="Al9_000" species="aluminum">
1823    <position> -6.53244024 2.26325176 0.46803089 </position>
1824    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1825    <force> -0.00001689 0.00000969 -0.00049179 </force>
1826  </atom>
1827  <atom name="Al9_100" species="aluminum">
1828    <position> 1.30649206 -2.26325178 0.46803090 </position>
1829    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1830    <force> -0.00002139 0.00000940 -0.00049160 </force>
1831  </atom>
1832  <atom name="Al10_000" species="aluminum">
1833    <position> -6.53244021 2.26325176 -4.58449528 </position>
1834    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1835    <force> 0.00002298 0.00000995 0.00049815 </force>
1836  </atom>
1837  <atom name="Al10_100" species="aluminum">
1838    <position> 1.30649208 -2.26325178 -4.58449529 </position>
1839    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1840    <force> 0.00001890 0.00000933 0.00049793 </force>
1841  </atom>
1842  <atom name="Al11_000" species="aluminum">
1843    <position> -6.53244022 2.26325178 7.76511936 </position>
1844    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1845    <force> 0.00002298 -0.00000994 0.00048823 </force>
1846  </atom>
1847  <atom name="Al11_100" species="aluminum">
1848    <position> 1.30649209 -2.26325176 7.76511935 </position>
1849    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1850    <force> 0.00001890 -0.00000933 0.00048801 </force>
1851  </atom>
1852  <atom name="Al12_000" species="aluminum">
1853    <position> -6.53244024 2.26325178 12.81762555 </position>
1854    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1855    <force> -0.00001689 -0.00000969 -0.00049378 </force>
1856  </atom>
1857  <atom name="Al12_100" species="aluminum">
1858    <position> 1.30649206 -2.26325176 12.81762555 </position>
1859    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1860    <force> -0.00002138 -0.00000940 -0.00049360 </force>
1861  </atom>
1862  <atom name="O1_000" species="oxygen">
1863    <position> -1.51762476 -0.87633487 6.17480739 </position>
1864    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1865    <force> -0.00100352 -0.00055667 -0.00000646 </force>
1866  </atom>
1867  <atom name="O1_100" species="oxygen">
1868    <position> 6.32130753 3.65016868 6.17480738 </position>
1869    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1870    <force> -0.00100606 -0.00055635 -0.00000767 </force>
1871  </atom>
1872  <atom name="O2_000" species="oxygen">
1873    <position> -6.32130753 -0.87633485 6.17480746 </position>
1874    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1875    <force> 0.00100717 -0.00055445 0.00001794 </force>
1876  </atom>
1877  <atom name="O2_100" species="oxygen">
1878    <position> 1.51762478 3.65016868 6.17480745 </position>
1879    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1880    <force> 0.00100462 -0.00055476 0.00001673 </force>
1881  </atom>
1882  <atom name="O3_000" species="oxygen">
1883    <position> -3.91946617 4.01591996 6.17480742 </position>
1884    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1885    <force> -0.00000100 0.00094489 0.00000559 </force>
1886  </atom>
1887  <atom name="O3_100" species="oxygen">
1888    <position> 3.91946615 -0.51058358 6.17480742 </position>
1889    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1890    <force> -0.00000119 0.00094489 0.00000473 </force>
1891  </atom>
1892  <atom name="O4_000" species="oxygen">
1893    <position> -6.32130754 -3.65016867 -6.17474702 </position>
1894    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1895    <force> 0.00100573 0.00055730 0.00000764 </force>
1896  </atom>
1897  <atom name="O4_100" species="oxygen">
1898    <position> 1.51762477 0.87633488 -6.17474703 </position>
1899    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1900    <force> 0.00100319 0.00055762 0.00000643 </force>
1901  </atom>
1902  <atom name="O5_000" species="oxygen">
1903    <position> -1.51762477 -3.65016869 -6.17474710 </position>
1904    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1905    <force> -0.00100527 0.00055399 -0.00001676 </force>
1906  </atom>
1907  <atom name="O5_100" species="oxygen">
1908    <position> 6.32130751 0.87633484 -6.17474711 </position>
1909    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1910    <force> -0.00100781 0.00055368 -0.00001797 </force>
1911  </atom>
1912  <atom name="O6_000" species="oxygen">
1913    <position> -3.91946614 0.51058358 -6.17474706 </position>
1914    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1915    <force> 0.00000222 -0.00094507 -0.00000463 </force>
1916  </atom>
1917  <atom name="O6_100" species="oxygen">
1918    <position> 3.91946617 -4.01591996 -6.17474707 </position>
1919    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1920    <force> 0.00000202 -0.00094507 -0.00000549 </force>
1921  </atom>
1922  <atom name="O7_000" species="oxygen">
1923    <position> 1.09534933 3.65016866 -10.29131210 </position>
1924    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1925    <force> -0.00100330 -0.00055754 -0.00000512 </force>
1926  </atom>
1927  <atom name="O7_100" species="oxygen">
1928    <position> -6.74355284 -0.87633487 -10.29131211 </position>
1929    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1930    <force> -0.00100634 -0.00055723 -0.00000637 </force>
1931  </atom>
1932  <atom name="O8_000" species="oxygen">
1933    <position> -3.70832339 3.65016869 -10.29131203 </position>
1934    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1935    <force> 0.00100468 -0.00055504 0.00001807 </force>
1936  </atom>
1937  <atom name="O8_100" species="oxygen">
1938    <position> 4.13059887 -0.87633485 -10.29131203 </position>
1939    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1940    <force> 0.00100620 -0.00055502 0.00001873 </force>
1941  </atom>
1942  <atom name="O9_000" species="oxygen">
1943    <position> -1.30649207 -0.51058357 -10.29131207 </position>
1944    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1945    <force> -0.00000052 0.00094596 0.00000624 </force>
1946  </atom>
1947  <atom name="O9_100" species="oxygen">
1948    <position> 6.53244021 4.01591997 -10.29131206 </position>
1949    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1950    <force> -0.00000314 0.00094616 0.00000704 </force>
1951  </atom>
1952  <atom name="O10_000" species="oxygen">
1953    <position> -3.70832339 0.87633485 2.05828263 </position>
1954    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1955    <force> 0.00100459 0.00055470 0.00001748 </force>
1956  </atom>
1957  <atom name="O10_100" species="oxygen">
1958    <position> 4.13059887 -3.65016869 2.05828264 </position>
1959    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1960    <force> 0.00100612 0.00055468 0.00001814 </force>
1961  </atom>
1962  <atom name="O11_000" species="oxygen">
1963    <position> 1.09534933 0.87633488 2.05828257 </position>
1964    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1965    <force> -0.00100296 0.00055764 -0.00000571 </force>
1966  </atom>
1967  <atom name="O11_100" species="oxygen">
1968    <position> -6.74355283 -3.65016866 2.05828255 </position>
1969    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1970    <force> -0.00100600 0.00055732 -0.00000696 </force>
1971  </atom>
1972  <atom name="O12_000" species="oxygen">
1973    <position> -1.30649207 -4.01591997 2.05828260 </position>
1974    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1975    <force> -0.00000077 -0.00094571 0.00000565 </force>
1976  </atom>
1977  <atom name="O12_100" species="oxygen">
1978    <position> 6.53244021 0.51058357 2.05828261 </position>
1979    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1980    <force> -0.00000339 -0.00094591 0.00000645 </force>
1981  </atom>
1982  <atom name="O13_000" species="oxygen">
1983    <position> -4.13059888 3.65016871 -2.05818204 </position>
1984    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1985    <force> -0.00100669 -0.00055286 -0.00002140 </force>
1986  </atom>
1987  <atom name="O13_100" species="oxygen">
1988    <position> 3.70832339 -0.87633483 -2.05818204 </position>
1989    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1990    <force> -0.00100517 -0.00055288 -0.00002073 </force>
1991  </atom>
1992  <atom name="O14_000" species="oxygen">
1993    <position> 6.74355281 3.65016865 -2.05818195 </position>
1994    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1995    <force> 0.00100474 -0.00055874 0.00000371 </force>
1996  </atom>
1997  <atom name="O14_100" species="oxygen">
1998    <position> -1.09534933 -0.87633489 -2.05818197 </position>
1999    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2000    <force> 0.00100170 -0.00055905 0.00000245 </force>
2001  </atom>
2002  <atom name="O15_000" species="oxygen">
2003    <position> -6.53244020 -0.51058357 -2.05818201 </position>
2004    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2005    <force> 0.00000531 0.00094551 -0.00000949 </force>
2006  </atom>
2007  <atom name="O15_100" species="oxygen">
2008    <position> 1.30649211 4.01591996 -2.05818200 </position>
2009    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2010    <force> 0.00000269 0.00094531 -0.00000869 </force>
2011  </atom>
2012  <atom name="O16_000" species="oxygen">
2013    <position> 6.74355280 0.87633489 10.29141269 </position>
2014    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2015    <force> 0.00100434 0.00055825 0.00000460 </force>
2016  </atom>
2017  <atom name="O16_100" species="oxygen">
2018    <position> -1.09534934 -3.65016865 10.29141268 </position>
2019    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2020    <force> 0.00100129 0.00055856 0.00000335 </force>
2021  </atom>
2022  <atom name="O17_000" species="oxygen">
2023    <position> -4.13059887 0.87633483 10.29141261 </position>
2024    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2025    <force> -0.00100606 0.00055276 -0.00002050 </force>
2026  </atom>
2027  <atom name="O17_100" species="oxygen">
2028    <position> 3.70832339 -3.65016871 10.29141260 </position>
2029    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2030    <force> -0.00100454 0.00055278 -0.00001984 </force>
2031  </atom>
2032  <atom name="O18_000" species="oxygen">
2033    <position> -6.53244020 -4.01591996 10.29141264 </position>
2034    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2035    <force> 0.00000508 -0.00094492 -0.00000860 </force>
2036  </atom>
2037  <atom name="O18_100" species="oxygen">
2038    <position> 1.30649211 0.51058358 10.29141265 </position>
2039    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2040    <force> 0.00000246 -0.00094472 -0.00000780 </force>
2041  </atom>
2042</atomset>
2043<unit_cell_a_norm> 15.677824 </unit_cell_a_norm>
2044<unit_cell_b_norm> 9.053007 </unit_cell_b_norm>
2045<unit_cell_c_norm> 24.699189 </unit_cell_c_norm>
2046<unit_cell_alpha>  90.000 </unit_cell_alpha>
2047<unit_cell_beta>   90.000 </unit_cell_beta>
2048<unit_cell_gamma>  90.000 </unit_cell_gamma>
2049<unit_cell_volume> 3505.592 </unit_cell_volume>
2050  <econst> -2239.71430247 </econst>
2051  <ekin_ion> 0.00000000 </ekin_ion>
2052  <temp_ion> 0.00000000 </temp_ion>
2053 <stress_tensor unit="GPa">
2054   <sigma_eks_xx>   1.34071408 </sigma_eks_xx>
2055   <sigma_eks_yy>   1.47729748 </sigma_eks_yy>
2056   <sigma_eks_zz>   1.49742635 </sigma_eks_zz>
2057   <sigma_eks_xy>   0.00000002 </sigma_eks_xy>
2058   <sigma_eks_yz>   0.00000019 </sigma_eks_yz>
2059   <sigma_eks_xz>  -0.00203057 </sigma_eks_xz>
2060
2061   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
2062   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
2063   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
2064   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
2065   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
2066   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
2067
2068   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
2069   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
2070   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
2071   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
2072   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
2073   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
2074
2075   <sigma_xx>   1.34071408 </sigma_xx>
2076   <sigma_yy>   1.47729748 </sigma_yy>
2077   <sigma_zz>   1.49742635 </sigma_zz>
2078   <sigma_xy>   0.00000002 </sigma_xy>
2079   <sigma_yz>   0.00000019 </sigma_yz>
2080   <sigma_xz>  -0.00203057 </sigma_xz>
2081 </stress_tensor>
2082  CGCellStepper: alpha = 0.00882000
2083  BOSampleStepper: start scf iteration
2084  total_electronic_charge: 480.00000000
2085  <eigenvalue_sum>  -431.81861041 </eigenvalue_sum>
2086  <eigenvalue_sum>  -431.81888433 </eigenvalue_sum>
2087  <eigenvalue_sum>  -431.81890524 </eigenvalue_sum>
2088  <eigenvalue_sum>  -431.81890868 </eigenvalue_sum>
2089  <eigenvalue_sum>  -431.81890963 </eigenvalue_sum>
2090  <etotal_int>   -2239.71461609 </etotal_int>
2091  BOSampleStepper: end scf iteration
2092  BOSampleStepper: start scf iteration
2093  total_electronic_charge: 480.00000000
2094  <eigenvalue_sum>  -431.68936184 </eigenvalue_sum>
2095  <eigenvalue_sum>  -431.68937821 </eigenvalue_sum>
2096  <etotal_int>   -2239.71448133 </etotal_int>
2097  BOSampleStepper: end scf iteration
2098  BOSampleStepper: start scf iteration
2099  total_electronic_charge: 480.00000000
2100 AndersonMixer: theta = -0.29180401
2101  <eigenvalue_sum>  -431.64126460 </eigenvalue_sum>
2102  <eigenvalue_sum>  -431.64126615 </eigenvalue_sum>
2103  <etotal_int>   -2239.71447022 </etotal_int>
2104  BOSampleStepper: end scf iteration
2105  BOSampleStepper: start scf iteration
2106  total_electronic_charge: 480.00000000
2107 AndersonMixer: theta = -0.46783394 0.07808668
2108  <eigenvalue_sum>  -431.63176347 </eigenvalue_sum>
2109  <eigenvalue_sum>  -431.63176361 </eigenvalue_sum>
2110  <etotal_int>   -2239.71446959 </etotal_int>
2111  BOSampleStepper: end scf iteration
2112  BOSampleStepper: start scf iteration
2113  total_electronic_charge: 480.00000000
2114 AndersonMixer: theta = -0.74067248 0.27106978 -0.04857607
2115  <eigenvalue_sum>  -431.63108646 </eigenvalue_sum>
2116  <eigenvalue_sum>  -431.63108647 </eigenvalue_sum>
2117  <etotal_int>   -2239.71446962 </etotal_int>
2118  BOSampleStepper: end scf iteration
2119  BOSampleStepper: start scf iteration
2120  total_electronic_charge: 480.00000000
2121 AndersonMixer: theta = -0.39462189 0.01274153 -0.00107809
2122  <eigenvalue_sum>  -431.63093317 </eigenvalue_sum>
2123  <eigenvalue_sum>  -431.63093317 </eigenvalue_sum>
2124  <etotal_int>   -2239.71446962 </etotal_int>
2125  BOSampleStepper: end scf iteration
2126  BOSampleStepper: start scf iteration
2127  total_electronic_charge: 480.00000000
2128 AndersonMixer: theta = -0.02969009 0.03425744 -0.00442706
2129  <eigenvalue_sum>  -431.63098256 </eigenvalue_sum>
2130  <eigenvalue_sum>  -431.63098256 </eigenvalue_sum>
2131  <etotal_int>   -2239.71446962 </etotal_int>
2132  BOSampleStepper: end scf iteration
2133  <timing name="iteration" min="102.624" max="102.635"/>
2134</iteration>
2135<iteration count="5">
2136  total_electronic_charge: 480.00000000
2137  <ekin>      1123.19550945 </ekin>
2138  <econf>        0.12648512 </econf>
2139  <eps>      -1788.45892123 </eps>
2140  <enl>       -392.35434827 </enl>
2141  <ecoul>     -863.43741961 </ecoul>
2142  <exc>       -318.78577508 </exc>
2143  <esr>         42.49984309 </esr>
2144  <eself>     1117.03838512 </eself>
2145  <ets>          0.00000000 </ets>
2146  <eexf>         0.00000000 </eexf>
2147  <etotal>   -2239.71446962 </etotal>
2148  <epv>          0.00000000 </epv>
2149  <eefield>      0.00000000 </eefield>
2150  <enthalpy> -2239.71446962 </enthalpy>
2151<atomset>
2152<unit_cell
2153    a=" 15.68132425   0.00000000   0.00000000"
2154    b="  0.00000000   9.05607149   0.00000000"
2155    c="  0.00000000   0.00000000  24.71136718" />
2156  <atom name="Al1_000" species="aluminum">
2157    <position> -3.92034128 -2.26401780 8.70532754 </position>
2158    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2159    <force> -0.00003248 0.00001644 -0.00049032 </force>
2160  </atom>
2161  <atom name="Al1_100" species="aluminum">
2162    <position> 3.92034089 2.26401795 8.70532754 </position>
2163    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2164    <force> -0.00003761 0.00001707 -0.00049040 </force>
2165  </atom>
2166  <atom name="Al2_000" species="aluminum">
2167    <position> -3.92034089 -2.26401779 3.65037620 </position>
2168    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2169    <force> 0.00003761 0.00001708 0.00049303 </force>
2170  </atom>
2171  <atom name="Al2_100" species="aluminum">
2172    <position> 3.92034128 2.26401795 3.65037619 </position>
2173    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2174    <force> 0.00003248 0.00001644 0.00049296 </force>
2175  </atom>
2176  <atom name="Al3_000" species="aluminum">
2177    <position> -3.92034089 -2.26401796 -8.70532734 </position>
2178    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2179    <force> 0.00003761 -0.00001708 0.00050376 </force>
2180  </atom>
2181  <atom name="Al3_100" species="aluminum">
2182    <position> 3.92034128 2.26401780 -8.70532734 </position>
2183    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2184    <force> 0.00003248 -0.00001645 0.00050369 </force>
2185  </atom>
2186  <atom name="Al4_000" species="aluminum">
2187    <position> -3.92034128 -2.26401794 -3.65033583 </position>
2188    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2189    <force> -0.00003248 -0.00001644 -0.00048796 </force>
2190  </atom>
2191  <atom name="Al4_100" species="aluminum">
2192    <position> 3.92034088 2.26401779 -3.65033584 </position>
2193    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2194    <force> -0.00003761 -0.00001707 -0.00048803 </force>
2195  </atom>
2196  <atom name="Al5_000" species="aluminum">
2197    <position> -1.30678389 2.26401795 -7.76893056 </position>
2198    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2199    <force> -0.00003338 0.00001652 -0.00048679 </force>
2200  </atom>
2201  <atom name="Al5_100" species="aluminum">
2202    <position> 6.53389828 -2.26401779 -7.76893057 </position>
2203    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2204    <force> -0.00003743 0.00001713 -0.00048700 </force>
2205  </atom>
2206  <atom name="Al6_000" species="aluminum">
2207    <position> -1.30678351 2.26401795 11.88752539 </position>
2208    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2209    <force> 0.00003584 0.00001660 0.00049148 </force>
2210  </atom>
2211  <atom name="Al6_100" species="aluminum">
2212    <position> 6.53389865 -2.26401779 11.88752540 </position>
2213    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2214    <force> 0.00003137 0.00001689 0.00049165 </force>
2215  </atom>
2216  <atom name="Al7_000" species="aluminum">
2217    <position> -1.30678351 2.26401780 -0.46818824 </position>
2218    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2219    <force> 0.00003584 -0.00001661 0.00049862 </force>
2220  </atom>
2221  <atom name="Al7_100" species="aluminum">
2222    <position> 6.53389865 -2.26401795 -0.46818823 </position>
2223    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2224    <force> 0.00003137 -0.00001690 0.00049880 </force>
2225  </atom>
2226  <atom name="Al8_000" species="aluminum">
2227    <position> -1.30678389 2.26401780 4.58675281 </position>
2228    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2229    <force> -0.00003338 -0.00001652 -0.00049719 </force>
2230  </atom>
2231  <atom name="Al8_100" species="aluminum">
2232    <position> 6.53389828 -2.26401796 4.58675280 </position>
2233    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2234    <force> -0.00003743 -0.00001713 -0.00049740 </force>
2235  </atom>
2236  <atom name="Al9_000" species="aluminum">
2237    <position> -6.53389867 2.26401795 0.46825865 </position>
2238    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2239    <force> -0.00003137 0.00001689 -0.00050301 </force>
2240  </atom>
2241  <atom name="Al9_100" species="aluminum">
2242    <position> 1.30678353 -2.26401780 0.46825865 </position>
2243    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2244    <force> -0.00003585 0.00001660 -0.00050284 </force>
2245  </atom>
2246  <atom name="Al10_000" species="aluminum">
2247    <position> -6.53389830 2.26401795 -4.58675261 </position>
2248    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2249    <force> 0.00003744 0.00001715 0.00050930 </force>
2250  </atom>
2251  <atom name="Al10_100" species="aluminum">
2252    <position> 1.30678391 -2.26401780 -4.58675261 </position>
2253    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2254    <force> 0.00003338 0.00001653 0.00050908 </force>
2255  </atom>
2256  <atom name="Al11_000" species="aluminum">
2257    <position> -6.53389830 2.26401779 7.76895090 </position>
2258    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2259    <force> 0.00003744 -0.00001714 0.00049945 </force>
2260  </atom>
2261  <atom name="Al11_100" species="aluminum">
2262    <position> 1.30678391 -2.26401794 7.76895090 </position>
2263    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2264    <force> 0.00003338 -0.00001653 0.00049923 </force>
2265  </atom>
2266  <atom name="Al12_000" species="aluminum">
2267    <position> -6.53389867 2.26401779 12.82394221 </position>
2268    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2269    <force> -0.00003137 -0.00001689 -0.00050497 </force>
2270  </atom>
2271  <atom name="Al12_100" species="aluminum">
2272    <position> 1.30678353 -2.26401795 12.82394221 </position>
2273    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2274    <force> -0.00003585 -0.00001660 -0.00050480 </force>
2275  </atom>
2276  <atom name="O1_000" species="oxygen">
2277    <position> -1.51797126 -0.87663579 6.17785180 </position>
2278    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2279    <force> -0.00100716 -0.00055818 -0.00001140 </force>
2280  </atom>
2281  <atom name="O1_100" species="oxygen">
2282    <position> 6.32271094 3.65139997 6.17785178 </position>
2283    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2284    <force> -0.00100970 -0.00055787 -0.00001261 </force>
2285  </atom>
2286  <atom name="O2_000" species="oxygen">
2287    <position> -6.32271094 -0.87663575 6.17785207 </position>
2288    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2289    <force> 0.00101079 -0.00055598 0.00002285 </force>
2290  </atom>
2291  <atom name="O2_100" species="oxygen">
2292    <position> 1.51797129 3.65139999 6.17785206 </position>
2293    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2294    <force> 0.00100826 -0.00055629 0.00002165 </force>
2295  </atom>
2296  <atom name="O3_000" species="oxygen">
2297    <position> -3.92034114 4.01728669 6.17785193 </position>
2298    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2299    <force> -0.00000099 0.00095209 0.00000557 </force>
2300  </atom>
2301  <atom name="O3_100" species="oxygen">
2302    <position> 3.92034111 -0.51074906 6.17785192 </position>
2303    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2304    <force> -0.00000119 0.00095209 0.00000472 </force>
2305  </atom>
2306  <atom name="O4_000" species="oxygen">
2307    <position> -6.32271096 -3.65139995 -6.17779138 </position>
2308    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2309    <force> 0.00100937 0.00055881 0.00001259 </force>
2310  </atom>
2311  <atom name="O4_100" species="oxygen">
2312    <position> 1.51797127 0.87663580 -6.17779140 </position>
2313    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2314    <force> 0.00100683 0.00055912 0.00001139 </force>
2315  </atom>
2316  <atom name="O5_000" species="oxygen">
2317    <position> -1.51797129 -3.65140000 -6.17779167 </position>
2318    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2319    <force> -0.00100890 0.00055553 -0.00002166 </force>
2320  </atom>
2321  <atom name="O5_100" species="oxygen">
2322    <position> 6.32271092 0.87663574 -6.17779169 </position>
2323    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2324    <force> -0.00101143 0.00055522 -0.00002286 </force>
2325  </atom>
2326  <atom name="O6_000" species="oxygen">
2327    <position> -3.92034109 0.51074905 -6.17779153 </position>
2328    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2329    <force> 0.00000220 -0.00095226 -0.00000460 </force>
2330  </atom>
2331  <atom name="O6_100" species="oxygen">
2332    <position> 3.92034116 -4.01728669 -6.17779154 </position>
2333    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2334    <force> 0.00000200 -0.00095226 -0.00000546 </force>
2335  </atom>
2336  <atom name="O7_000" species="oxygen">
2337    <position> 1.09558614 3.65139994 -10.29638624 </position>
2338    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2339    <force> -0.00100694 -0.00055905 -0.00001007 </force>
2340  </atom>
2341  <atom name="O7_100" species="oxygen">
2342    <position> -6.74506598 -0.87663580 -10.29638626 </position>
2343    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2344    <force> -0.00100997 -0.00055874 -0.00001131 </force>
2345  </atom>
2346  <atom name="O8_000" species="oxygen">
2347    <position> -3.70914350 3.65139999 -10.29638598 </position>
2348    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2349    <force> 0.00100832 -0.00055656 0.00002298 </force>
2350  </atom>
2351  <atom name="O8_100" species="oxygen">
2352    <position> 4.13152870 -0.87663576 -10.29638597 </position>
2353    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2354    <force> 0.00100983 -0.00055654 0.00002365 </force>
2355  </atom>
2356  <atom name="O9_000" species="oxygen">
2357    <position> -1.30678374 -0.51074904 -10.29638611 </position>
2358    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2359    <force> -0.00000052 0.00095315 0.00000623 </force>
2360  </atom>
2361  <atom name="O9_100" species="oxygen">
2362    <position> 6.53389847 4.01728671 -10.29638610 </position>
2363    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2364    <force> -0.00000313 0.00095335 0.00000702 </force>
2365  </atom>
2366  <atom name="O10_000" species="oxygen">
2367    <position> -3.70914351 0.87663576 2.05929760 </position>
2368    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2369    <force> 0.00100823 0.00055622 0.00002238 </force>
2370  </atom>
2371  <atom name="O10_100" species="oxygen">
2372    <position> 4.13152871 -3.65139999 2.05929761 </position>
2373    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2374    <force> 0.00100974 0.00055620 0.00002304 </force>
2375  </atom>
2376  <atom name="O11_000" species="oxygen">
2377    <position> 1.09558614 0.87663580 2.05929734 </position>
2378    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2379    <force> -0.00100661 0.00055914 -0.00001067 </force>
2380  </atom>
2381  <atom name="O11_100" species="oxygen">
2382    <position> -6.74506597 -3.65139995 2.05929732 </position>
2383    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2384    <force> -0.00100964 0.00055883 -0.00001191 </force>
2385  </atom>
2386  <atom name="O12_000" species="oxygen">
2387    <position> -1.30678374 -4.01728670 2.05929746 </position>
2388    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2389    <force> -0.00000076 -0.00095290 0.00000562 </force>
2390  </atom>
2391  <atom name="O12_100" species="oxygen">
2392    <position> 6.53389847 0.51074904 2.05929748 </position>
2393    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2394    <force> -0.00000337 -0.00095310 0.00000642 </force>
2395  </atom>
2396  <atom name="O13_000" species="oxygen">
2397    <position> -4.13152872 3.65140002 -2.05919699 </position>
2398    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2399    <force> -0.00101030 -0.00055440 -0.00002629 </force>
2400  </atom>
2401  <atom name="O13_100" species="oxygen">
2402    <position> 3.70914350 -0.87663572 -2.05919698 </position>
2403    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2404    <force> -0.00100880 -0.00055442 -0.00002563 </force>
2405  </atom>
2406  <atom name="O14_000" species="oxygen">
2407    <position> 6.74506594 3.65139992 -2.05919670 </position>
2408    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2409    <force> 0.00100838 -0.00056023 0.00000867 </force>
2410  </atom>
2411  <atom name="O14_100" species="oxygen">
2412    <position> -1.09558615 -0.87663583 -2.05919672 </position>
2413    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2414    <force> 0.00100535 -0.00056054 0.00000742 </force>
2415  </atom>
2416  <atom name="O15_000" species="oxygen">
2417    <position> -6.53389844 -0.51074904 -2.05919686 </position>
2418    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2419    <force> 0.00000527 0.00095270 -0.00000945 </force>
2420  </atom>
2421  <atom name="O15_100" species="oxygen">
2422    <position> 1.30678378 4.01728669 -2.05919684 </position>
2423    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2424    <force> 0.00000266 0.00095250 -0.00000866 </force>
2425  </atom>
2426  <atom name="O16_000" species="oxygen">
2427    <position> 6.74506593 0.87663582 10.29648688 </position>
2428    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2429    <force> 0.00100798 0.00055975 0.00000957 </force>
2430  </atom>
2431  <atom name="O16_100" species="oxygen">
2432    <position> -1.09558616 -3.65139992 10.29648686 </position>
2433    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2434    <force> 0.00100495 0.00056006 0.00000832 </force>
2435  </atom>
2436  <atom name="O17_000" species="oxygen">
2437    <position> -4.13152871 0.87663572 10.29648659 </position>
2438    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2439    <force> -0.00100968 0.00055430 -0.00002538 </force>
2440  </atom>
2441  <atom name="O17_100" species="oxygen">
2442    <position> 3.70914350 -3.65140002 10.29648659 </position>
2443    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2444    <force> -0.00100818 0.00055432 -0.00002472 </force>
2445  </atom>
2446  <atom name="O18_000" species="oxygen">
2447    <position> -6.53389844 -4.01728669 10.29648672 </position>
2448    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2449    <force> 0.00000505 -0.00095211 -0.00000855 </force>
2450  </atom>
2451  <atom name="O18_100" species="oxygen">
2452    <position> 1.30678378 0.51074906 10.29648673 </position>
2453    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2454    <force> 0.00000244 -0.00095191 -0.00000776 </force>
2455  </atom>
2456</atomset>
2457<unit_cell_a_norm> 15.681324 </unit_cell_a_norm>
2458<unit_cell_b_norm> 9.056071 </unit_cell_b_norm>
2459<unit_cell_c_norm> 24.711367 </unit_cell_c_norm>
2460<unit_cell_alpha>  90.000 </unit_cell_alpha>
2461<unit_cell_beta>   90.000 </unit_cell_beta>
2462<unit_cell_gamma>  90.000 </unit_cell_gamma>
2463<unit_cell_volume> 3509.291 </unit_cell_volume>
2464  <econst> -2239.71446962 </econst>
2465  <ekin_ion> 0.00000000 </ekin_ion>
2466  <temp_ion> 0.00000000 </temp_ion>
2467 <stress_tensor unit="GPa">
2468   <sigma_eks_xx>   1.13042856 </sigma_eks_xx>
2469   <sigma_eks_yy>   1.22721671 </sigma_eks_yy>
2470   <sigma_eks_zz>   1.20306267 </sigma_eks_zz>
2471   <sigma_eks_xy>   0.00000002 </sigma_eks_xy>
2472   <sigma_eks_yz>   0.00000027 </sigma_eks_yz>
2473   <sigma_eks_xz>  -0.00292256 </sigma_eks_xz>
2474
2475   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
2476   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
2477   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
2478   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
2479   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
2480   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
2481
2482   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
2483   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
2484   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
2485   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
2486   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
2487   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
2488
2489   <sigma_xx>   1.13042856 </sigma_xx>
2490   <sigma_yy>   1.22721671 </sigma_yy>
2491   <sigma_zz>   1.20306267 </sigma_zz>
2492   <sigma_xy>   0.00000002 </sigma_xy>
2493   <sigma_yz>   0.00000027 </sigma_yz>
2494   <sigma_xz>  -0.00292256 </sigma_xz>
2495 </stress_tensor>
2496  CGCellStepper: alpha = 0.01852200
2497  BOSampleStepper: start scf iteration
2498  total_electronic_charge: 480.00000000
2499  <eigenvalue_sum>  -431.71995594 </eigenvalue_sum>
2500  <eigenvalue_sum>  -431.72028713 </eigenvalue_sum>
2501  <eigenvalue_sum>  -431.72031241 </eigenvalue_sum>
2502  <eigenvalue_sum>  -431.72031659 </eigenvalue_sum>
2503  <eigenvalue_sum>  -431.72031773 </eigenvalue_sum>
2504  <etotal_int>   -2239.71479279 </etotal_int>
2505  BOSampleStepper: end scf iteration
2506  BOSampleStepper: start scf iteration
2507  total_electronic_charge: 480.00000000
2508  <eigenvalue_sum>  -431.57779508 </eigenvalue_sum>
2509  <eigenvalue_sum>  -431.57781491 </eigenvalue_sum>
2510  <etotal_int>   -2239.71462977 </etotal_int>
2511  BOSampleStepper: end scf iteration
2512  BOSampleStepper: start scf iteration
2513  total_electronic_charge: 480.00000000
2514 AndersonMixer: theta = -0.29119578
2515  <eigenvalue_sum>  -431.52495261 </eigenvalue_sum>
2516  <eigenvalue_sum>  -431.52495449 </eigenvalue_sum>
2517  <etotal_int>   -2239.71461634 </etotal_int>
2518  BOSampleStepper: end scf iteration
2519  BOSampleStepper: start scf iteration
2520  total_electronic_charge: 480.00000000
2521 AndersonMixer: theta = -0.46748796 0.07776909
2522  <eigenvalue_sum>  -431.51448270 </eigenvalue_sum>
2523  <eigenvalue_sum>  -431.51448287 </eigenvalue_sum>
2524  <etotal_int>   -2239.71461558 </etotal_int>
2525  BOSampleStepper: end scf iteration
2526  BOSampleStepper: start scf iteration
2527  total_electronic_charge: 480.00000000
2528 AndersonMixer: theta = -0.80454716 0.29330261 -0.05226792
2529  <eigenvalue_sum>  -431.51371490 </eigenvalue_sum>
2530  <eigenvalue_sum>  -431.51371491 </eigenvalue_sum>
2531  <etotal_int>   -2239.71461561 </etotal_int>
2532  BOSampleStepper: end scf iteration
2533  BOSampleStepper: start scf iteration
2534  total_electronic_charge: 480.00000000
2535 AndersonMixer: theta = -0.34774131 0.00957888 -0.00057310
2536  <eigenvalue_sum>  -431.51356882 </eigenvalue_sum>
2537  <eigenvalue_sum>  -431.51356882 </eigenvalue_sum>
2538  <etotal_int>   -2239.71461561 </etotal_int>
2539  BOSampleStepper: end scf iteration
2540  BOSampleStepper: start scf iteration
2541  total_electronic_charge: 480.00000000
2542 AndersonMixer: theta = -0.29012456 0.10182765 -0.00564692
2543  <eigenvalue_sum>  -431.51363331 </eigenvalue_sum>
2544  <eigenvalue_sum>  -431.51363331 </eigenvalue_sum>
2545  <etotal_int>   -2239.71461562 </etotal_int>
2546  BOSampleStepper: end scf iteration
2547  <timing name="iteration" min="102.060" max="102.071"/>
2548</iteration>
2549<iteration count="6">
2550  total_electronic_charge: 480.00000000
2551  <ekin>      1123.08976851 </ekin>
2552  <econf>        0.12645751 </econf>
2553  <eps>      -1788.28885944 </eps>
2554  <enl>       -392.32906605 </enl>
2555  <ecoul>     -863.55141461 </ecoul>
2556  <exc>       -318.76150155 </exc>
2557  <esr>         42.37310783 </esr>
2558  <eself>     1117.03838512 </eself>
2559  <ets>          0.00000000 </ets>
2560  <eexf>         0.00000000 </eexf>
2561  <etotal>   -2239.71461562 </etotal>
2562  <epv>          0.00000000 </epv>
2563  <eefield>      0.00000000 </eefield>
2564  <enthalpy> -2239.71461562 </enthalpy>
2565<atomset>
2566<unit_cell
2567    a=" 15.68517410   0.00000000   0.00000000"
2568    b="  0.00000000   9.05944235   0.00000000"
2569    c="  0.00000000   0.00000000  24.72476280" />
2570  <atom name="Al1_000" species="aluminum">
2571    <position> -3.92130392 -2.26486042 8.71004335 </position>
2572    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2573    <force> -0.00004844 0.00002454 -0.00050375 </force>
2574  </atom>
2575  <atom name="Al1_100" species="aluminum">
2576    <position> 3.92130314 2.26486076 8.71004335 </position>
2577    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2578    <force> -0.00005355 0.00002517 -0.00050382 </force>
2579  </atom>
2580  <atom name="Al2_000" species="aluminum">
2581    <position> -3.92130314 -2.26486041 3.65235824 </position>
2582    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2583    <force> 0.00005355 0.00002517 0.00050646 </force>
2584  </atom>
2585  <atom name="Al2_100" species="aluminum">
2586    <position> 3.92130392 2.26486075 3.65235823 </position>
2587    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2588    <force> 0.00004844 0.00002455 0.00050639 </force>
2589  </atom>
2590  <atom name="Al3_000" species="aluminum">
2591    <position> -3.92130314 -2.26486077 -8.71004304 </position>
2592    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2593    <force> 0.00005355 -0.00002518 0.00051712 </force>
2594  </atom>
2595  <atom name="Al3_100" species="aluminum">
2596    <position> 3.92130392 2.26486042 -8.71004304 </position>
2597    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2598    <force> 0.00004844 -0.00002455 0.00051705 </force>
2599  </atom>
2600  <atom name="Al4_000" species="aluminum">
2601    <position> -3.92130392 -2.26486075 -3.65231781 </position>
2602    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2603    <force> -0.00004844 -0.00002454 -0.00050141 </force>
2604  </atom>
2605  <atom name="Al4_100" species="aluminum">
2606    <position> 3.92130314 2.26486041 -3.65231782 </position>
2607    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2608    <force> -0.00005355 -0.00002517 -0.00050147 </force>
2609  </atom>
2610  <atom name="Al5_000" species="aluminum">
2611    <position> -1.30710490 2.26486075 -7.77314516 </position>
2612    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2613    <force> -0.00004934 0.00002462 -0.00050023 </force>
2614  </atom>
2615  <atom name="Al5_100" species="aluminum">
2616    <position> 6.53550218 -2.26486041 -7.77314516 </position>
2617    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2618    <force> -0.00005337 0.00002523 -0.00050044 </force>
2619  </atom>
2620  <atom name="Al6_000" species="aluminum">
2621    <position> -1.30710414 2.26486076 11.89397264 </position>
2622    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2623    <force> 0.00005179 0.00002471 0.00050490 </force>
2624  </atom>
2625  <atom name="Al6_100" species="aluminum">
2626    <position> 6.53550293 -2.26486041 11.89397265 </position>
2627    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2628    <force> 0.00004734 0.00002500 0.00050507 </force>
2629  </atom>
2630  <atom name="Al7_000" species="aluminum">
2631    <position> -1.30710414 2.26486042 -0.46843877 </position>
2632    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2633    <force> 0.00005179 -0.00002472 0.00051201 </force>
2634  </atom>
2635  <atom name="Al7_100" species="aluminum">
2636    <position> 6.53550293 -2.26486076 -0.46843876 </position>
2637    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2638    <force> 0.00004734 -0.00002500 0.00051219 </force>
2639  </atom>
2640  <atom name="Al8_000" species="aluminum">
2641    <position> -1.30710490 2.26486042 4.58923596 </position>
2642    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2643    <force> -0.00004934 -0.00002463 -0.00051057 </force>
2644  </atom>
2645  <atom name="Al8_100" species="aluminum">
2646    <position> 6.53550218 -2.26486077 4.58923595 </position>
2647    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2648    <force> -0.00005337 -0.00002523 -0.00051078 </force>
2649  </atom>
2650  <atom name="Al9_000" species="aluminum">
2651    <position> -6.53550294 2.26486076 0.46850917 </position>
2652    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2653    <force> -0.00004734 0.00002500 -0.00051638 </force>
2654  </atom>
2655  <atom name="Al9_100" species="aluminum">
2656    <position> 1.30710415 -2.26486042 0.46850918 </position>
2657    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2658    <force> -0.00005179 0.00002471 -0.00051621 </force>
2659  </atom>
2660  <atom name="Al10_000" species="aluminum">
2661    <position> -6.53550219 2.26486077 -4.58923565 </position>
2662    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2663    <force> 0.00005337 0.00002525 0.00052261 </force>
2664  </atom>
2665  <atom name="Al10_100" species="aluminum">
2666    <position> 1.30710491 -2.26486042 -4.58923566 </position>
2667    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2668    <force> 0.00004934 0.00002464 0.00052240 </force>
2669  </atom>
2670  <atom name="Al11_000" species="aluminum">
2671    <position> -6.53550219 2.26486041 7.77316561 </position>
2672    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2673    <force> 0.00005337 -0.00002524 0.00051281 </force>
2674  </atom>
2675  <atom name="Al11_100" species="aluminum">
2676    <position> 1.30710491 -2.26486075 7.77316560 </position>
2677    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2678    <force> 0.00004934 -0.00002463 0.00051260 </force>
2679  </atom>
2680  <atom name="Al12_000" species="aluminum">
2681    <position> -6.53550294 2.26486041 12.83089053 </position>
2682    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2683    <force> -0.00004734 -0.00002500 -0.00051834 </force>
2684  </atom>
2685  <atom name="Al12_100" species="aluminum">
2686    <position> 1.30710415 -2.26486075 12.83089053 </position>
2687    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2688    <force> -0.00005179 -0.00002471 -0.00051817 </force>
2689  </atom>
2690  <atom name="O1_000" species="oxygen">
2691    <position> -1.51835242 -0.87696680 6.18120065 </position>
2692    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2693    <force> -0.00101017 -0.00055970 -0.00001692 </force>
2694  </atom>
2695  <atom name="O1_100" species="oxygen">
2696    <position> 6.32425470 3.65275438 6.18120062 </position>
2697    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2698    <force> -0.00101269 -0.00055939 -0.00001811 </force>
2699  </atom>
2700  <atom name="O2_000" species="oxygen">
2701    <position> -6.32425468 -0.87696675 6.18120115 </position>
2702    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2703    <force> 0.00101379 -0.00055751 0.00002832 </force>
2704  </atom>
2705  <atom name="O2_100" species="oxygen">
2706    <position> 1.51835245 3.65275441 6.18120112 </position>
2707    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2708    <force> 0.00101126 -0.00055782 0.00002713 </force>
2709  </atom>
2710  <atom name="O3_000" species="oxygen">
2711    <position> -3.92130362 4.01879010 6.18120089 </position>
2712    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2713    <force> -0.00000098 0.00095872 0.00000555 </force>
2714  </atom>
2715  <atom name="O3_100" species="oxygen">
2716    <position> 3.92130357 -0.51093108 6.18120087 </position>
2717    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2718    <force> -0.00000119 0.00095872 0.00000470 </force>
2719  </atom>
2720  <atom name="O4_000" species="oxygen">
2721    <position> -6.32425472 -3.65275436 -6.18114019 </position>
2722    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2723    <force> 0.00101237 0.00056031 0.00001812 </force>
2724  </atom>
2725  <atom name="O4_100" species="oxygen">
2726    <position> 1.51835242 0.87696683 -6.18114022 </position>
2727    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2728    <force> 0.00100984 0.00056062 0.00001693 </force>
2729  </atom>
2730  <atom name="O5_000" species="oxygen">
2731    <position> -1.51835246 -3.65275443 -6.18114069 </position>
2732    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2733    <force> -0.00101189 0.00055707 -0.00002712 </force>
2734  </atom>
2735  <atom name="O5_100" species="oxygen">
2736    <position> 6.32425466 0.87696673 -6.18114072 </position>
2737    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2738    <force> -0.00101441 0.00055676 -0.00002831 </force>
2739  </atom>
2740  <atom name="O6_000" species="oxygen">
2741    <position> -3.92130354 0.51093107 -6.18114044 </position>
2742    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2743    <force> 0.00000218 -0.00095889 -0.00000456 </force>
2744  </atom>
2745  <atom name="O6_100" species="oxygen">
2746    <position> 3.92130364 -4.01879010 -6.18114047 </position>
2747    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2748    <force> 0.00000198 -0.00095889 -0.00000541 </force>
2749  </atom>
2750  <atom name="O7_000" species="oxygen">
2751    <position> 1.09584663 3.65275435 -10.30196779 </position>
2752    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2753    <force> -0.00100995 -0.00056056 -0.00001559 </force>
2754  </atom>
2755  <atom name="O7_100" species="oxygen">
2756    <position> -6.74673044 -0.87696682 -10.30196782 </position>
2757    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2758    <force> -0.00101297 -0.00056025 -0.00001683 </force>
2759  </atom>
2760  <atom name="O8_000" species="oxygen">
2761    <position> -3.71004562 3.65275441 -10.30196732 </position>
2762    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2763    <force> 0.00101133 -0.00055809 0.00002846 </force>
2764  </atom>
2765  <atom name="O8_100" species="oxygen">
2766    <position> 4.13255153 -0.87696676 -10.30196730 </position>
2767    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2768    <force> 0.00101282 -0.00055807 0.00002912 </force>
2769  </atom>
2770  <atom name="O9_000" species="oxygen">
2771    <position> -1.30710456 -0.51093105 -10.30196756 </position>
2772    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2773    <force> -0.00000051 0.00095978 0.00000620 </force>
2774  </atom>
2775  <atom name="O9_100" species="oxygen">
2776    <position> 6.53550256 4.01879013 -10.30196754 </position>
2777    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2778    <force> -0.00000311 0.00095997 0.00000699 </force>
2779  </atom>
2780  <atom name="O10_000" species="oxygen">
2781    <position> -3.71004563 0.87696675 2.06041406 </position>
2782    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2783    <force> 0.00101124 0.00055776 0.00002786 </force>
2784  </atom>
2785  <atom name="O10_100" species="oxygen">
2786    <position> 4.13255153 -3.65275442 2.06041408 </position>
2787    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2788    <force> 0.00101273 0.00055774 0.00002852 </force>
2789  </atom>
2790  <atom name="O11_000" species="oxygen">
2791    <position> 1.09584663 0.87696683 2.06041359 </position>
2792    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2793    <force> -0.00100962 0.00056065 -0.00001619 </force>
2794  </atom>
2795  <atom name="O11_100" species="oxygen">
2796    <position> -6.74673043 -3.65275435 2.06041356 </position>
2797    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2798    <force> -0.00101264 0.00056034 -0.00001742 </force>
2799  </atom>
2800  <atom name="O12_000" species="oxygen">
2801    <position> -1.30710457 -4.01879012 2.06041382 </position>
2802    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2803    <force> -0.00000075 -0.00095954 0.00000560 </force>
2804  </atom>
2805  <atom name="O12_100" species="oxygen">
2806    <position> 6.53550255 0.51093105 2.06041384 </position>
2807    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2808    <force> -0.00000335 -0.00095973 0.00000639 </force>
2809  </atom>
2810  <atom name="O13_000" species="oxygen">
2811    <position> -4.13255154 3.65275446 -2.06031344 </position>
2812    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2813    <force> -0.00101328 -0.00055595 -0.00003173 </force>
2814  </atom>
2815  <atom name="O13_100" species="oxygen">
2816    <position> 3.71004561 -0.87696671 -2.06031342 </position>
2817    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2818    <force> -0.00101179 -0.00055597 -0.00003108 </force>
2819  </atom>
2820  <atom name="O14_000" species="oxygen">
2821    <position> 6.74673039 3.65275432 -2.06031291 </position>
2822    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2823    <force> 0.00101138 -0.00056173 0.00001421 </force>
2824  </atom>
2825  <atom name="O14_100" species="oxygen">
2826    <position> -1.09584665 -0.87696686 -2.06031295 </position>
2827    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2828    <force> 0.00100837 -0.00056203 0.00001297 </force>
2829  </atom>
2830  <atom name="O15_000" species="oxygen">
2831    <position> -6.53550251 -0.51093106 -2.06031319 </position>
2832    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2833    <force> 0.00000524 0.00095932 -0.00000940 </force>
2834  </atom>
2835  <atom name="O15_100" species="oxygen">
2836    <position> 1.30710462 4.01879011 -2.06031317 </position>
2837    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2838    <force> 0.00000264 0.00095913 -0.00000861 </force>
2839  </atom>
2840  <atom name="O16_000" species="oxygen">
2841    <position> 6.74673038 0.87696684 10.30206848 </position>
2842    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2843    <force> 0.00101099 0.00056125 0.00001509 </force>
2844  </atom>
2845  <atom name="O16_100" species="oxygen">
2846    <position> -1.09584667 -3.65275432 10.30206845 </position>
2847    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2848    <force> 0.00100797 0.00056156 0.00001386 </force>
2849  </atom>
2850  <atom name="O17_000" species="oxygen">
2851    <position> -4.13255153 0.87696670 10.30206797 </position>
2852    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2853    <force> -0.00101267 0.00055585 -0.00003084 </force>
2854  </atom>
2855  <atom name="O17_100" species="oxygen">
2856    <position> 3.71004563 -3.65275447 10.30206798 </position>
2857    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2858    <force> -0.00101118 0.00055587 -0.00003019 </force>
2859  </atom>
2860  <atom name="O18_000" species="oxygen">
2861    <position> -6.53550251 -4.01879010 10.30206821 </position>
2862    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2863    <force> 0.00000502 -0.00095874 -0.00000851 </force>
2864  </atom>
2865  <atom name="O18_100" species="oxygen">
2866    <position> 1.30710462 0.51093108 10.30206823 </position>
2867    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2868    <force> 0.00000242 -0.00095855 -0.00000772 </force>
2869  </atom>
2870</atomset>
2871<unit_cell_a_norm> 15.685174 </unit_cell_a_norm>
2872<unit_cell_b_norm> 9.059442 </unit_cell_b_norm>
2873<unit_cell_c_norm> 24.724763 </unit_cell_c_norm>
2874<unit_cell_alpha>  90.000 </unit_cell_alpha>
2875<unit_cell_beta>   90.000 </unit_cell_beta>
2876<unit_cell_gamma>  90.000 </unit_cell_gamma>
2877<unit_cell_volume> 3513.362 </unit_cell_volume>
2878  <econst> -2239.71461562 </econst>
2879  <ekin_ion> 0.00000000 </ekin_ion>
2880  <temp_ion> 0.00000000 </temp_ion>
2881 <stress_tensor unit="GPa">
2882   <sigma_eks_xx>   0.90037857 </sigma_eks_xx>
2883   <sigma_eks_yy>   0.95387491 </sigma_eks_yy>
2884   <sigma_eks_zz>   0.88086955 </sigma_eks_zz>
2885   <sigma_eks_xy>   0.00000002 </sigma_eks_xy>
2886   <sigma_eks_yz>   0.00000036 </sigma_eks_yz>
2887   <sigma_eks_xz>  -0.00389980 </sigma_eks_xz>
2888
2889   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
2890   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
2891   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
2892   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
2893   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
2894   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
2895
2896   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
2897   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
2898   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
2899   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
2900   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
2901   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
2902
2903   <sigma_xx>   0.90037857 </sigma_xx>
2904   <sigma_yy>   0.95387491 </sigma_yy>
2905   <sigma_zz>   0.88086955 </sigma_zz>
2906   <sigma_xy>   0.00000002 </sigma_xy>
2907   <sigma_yz>   0.00000036 </sigma_yz>
2908   <sigma_xz>  -0.00389980 </sigma_xz>
2909 </stress_tensor>
2910  CGCellStepper: alpha = 0.03889620
2911  BOSampleStepper: start scf iteration
2912  total_electronic_charge: 480.00000000
2913  <eigenvalue_sum>  -431.70029124 </eigenvalue_sum>
2914  <eigenvalue_sum>  -431.70174880 </eigenvalue_sum>
2915  <eigenvalue_sum>  -431.70186021 </eigenvalue_sum>
2916  <eigenvalue_sum>  -431.70187860 </eigenvalue_sum>
2917  <eigenvalue_sum>  -431.70188366 </eigenvalue_sum>
2918  <etotal_int>   -2239.71557409 </etotal_int>
2919  BOSampleStepper: end scf iteration
2920  BOSampleStepper: start scf iteration
2921  total_electronic_charge: 480.00000000
2922  <eigenvalue_sum>  -431.40242653 </eigenvalue_sum>
2923  <eigenvalue_sum>  -431.40251417 </eigenvalue_sum>
2924  <etotal_int>   -2239.71485577 </etotal_int>
2925  BOSampleStepper: end scf iteration
2926  BOSampleStepper: start scf iteration
2927  total_electronic_charge: 480.00000000
2928 AndersonMixer: theta = -0.28991332
2929  <eigenvalue_sum>  -431.29175210 </eigenvalue_sum>
2930  <eigenvalue_sum>  -431.29176032 </eigenvalue_sum>
2931  <etotal_int>   -2239.71479671 </etotal_int>
2932  BOSampleStepper: end scf iteration
2933  BOSampleStepper: start scf iteration
2934  total_electronic_charge: 480.00000000
2935 AndersonMixer: theta = -0.46621589 0.07692535
2936  <eigenvalue_sum>  -431.26965641 </eigenvalue_sum>
2937  <eigenvalue_sum>  -431.26965718 </eigenvalue_sum>
2938  <etotal_int>   -2239.71479337 </etotal_int>
2939  BOSampleStepper: end scf iteration
2940  BOSampleStepper: start scf iteration
2941  total_electronic_charge: 480.00000000
2942 AndersonMixer: theta = -0.83709013 0.30419913 -0.05378970
2943  <eigenvalue_sum>  -431.26800919 </eigenvalue_sum>
2944  <eigenvalue_sum>  -431.26800921 </eigenvalue_sum>
2945  <etotal_int>   -2239.71479350 </etotal_int>
2946  BOSampleStepper: end scf iteration
2947  BOSampleStepper: start scf iteration
2948  total_electronic_charge: 480.00000000
2949 AndersonMixer: theta = -0.32346972 0.00736717 -0.00020081
2950  <eigenvalue_sum>  -431.26772787 </eigenvalue_sum>
2951  <eigenvalue_sum>  -431.26772787 </eigenvalue_sum>
2952  <etotal_int>   -2239.71479351 </etotal_int>
2953  BOSampleStepper: end scf iteration
2954  BOSampleStepper: start scf iteration
2955  total_electronic_charge: 480.00000000
2956 AndersonMixer: theta = -0.50748088 0.15300588 -0.00661512
2957  <eigenvalue_sum>  -431.26788368 </eigenvalue_sum>
2958  <eigenvalue_sum>  -431.26788368 </eigenvalue_sum>
2959  <etotal_int>   -2239.71479351 </etotal_int>
2960  BOSampleStepper: end scf iteration
2961  BOSampleStepper: start scf iteration
2962  total_electronic_charge: 480.00000000
2963 AndersonMixer: theta = 0.19722497 -0.62609056 0.13847637
2964  <eigenvalue_sum>  -431.26802425 </eigenvalue_sum>
2965  <eigenvalue_sum>  -431.26802425 </eigenvalue_sum>
2966  <etotal_int>   -2239.71479351 </etotal_int>
2967  BOSampleStepper: end scf iteration
2968  <timing name="iteration" min="113.994" max="114.008"/>
2969</iteration>
2970<iteration count="7">
2971  total_electronic_charge: 480.00000000
2972  <ekin>      1122.86847786 </ekin>
2973  <econf>        0.12639712 </econf>
2974  <eps>      -1787.93318569 </eps>
2975  <enl>       -392.27611660 </enl>
2976  <ecoul>     -863.78971294 </ecoul>
2977  <exc>       -318.71065325 </exc>
2978  <esr>         42.10815306 </esr>
2979  <eself>     1117.03838512 </eself>
2980  <ets>          0.00000000 </ets>
2981  <eexf>         0.00000000 </eexf>
2982  <etotal>   -2239.71479351 </etotal>
2983  <epv>          0.00000000 </epv>
2984  <eefield>      0.00000000 </eefield>
2985  <enthalpy> -2239.71479351 </enthalpy>
2986<atomset>
2987<unit_cell
2988    a=" 15.69325879   0.00000000   0.00000000"
2989    b="  0.00000000   9.06652114   0.00000000"
2990    c="  0.00000000   0.00000000  24.75289360" />
2991  <atom name="Al1_000" species="aluminum">
2992    <position> -3.92332547 -2.26662993 8.71994654 </position>
2993    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2994    <force> -0.00008191 0.00004139 -0.00053219 </force>
2995  </atom>
2996  <atom name="Al1_100" species="aluminum">
2997    <position> 3.92332386 2.26663067 8.71994654 </position>
2998    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
2999    <force> -0.00008696 0.00004201 -0.00053225 </force>
3000  </atom>
3001  <atom name="Al2_000" species="aluminum">
3002    <position> -3.92332386 -2.26662990 3.65652053 </position>
3003    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3004    <force> 0.00008696 0.00004203 0.00053488 </force>
3005  </atom>
3006  <atom name="Al2_100" species="aluminum">
3007    <position> 3.92332547 2.26663064 3.65652052 </position>
3008    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3009    <force> 0.00008191 0.00004141 0.00053482 </force>
3010  </atom>
3011  <atom name="Al3_000" species="aluminum">
3012    <position> -3.92332386 -2.26663067 -8.71994599 </position>
3013    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3014    <force> 0.00008696 -0.00004204 0.00054542 </force>
3015  </atom>
3016  <atom name="Al3_100" species="aluminum">
3017    <position> 3.92332547 2.26662993 -8.71994600 </position>
3018    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3019    <force> 0.00008191 -0.00004142 0.00054536 </force>
3020  </atom>
3021  <atom name="Al4_000" species="aluminum">
3022    <position> -3.92332547 -2.26663064 -3.65647998 </position>
3023    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3024    <force> -0.00008191 -0.00004139 -0.00052988 </force>
3025  </atom>
3026  <atom name="Al4_100" species="aluminum">
3027    <position> 3.92332386 2.26662990 -3.65647998 </position>
3028    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3029    <force> -0.00008696 -0.00004201 -0.00052994 </force>
3030  </atom>
3031  <atom name="Al5_000" species="aluminum">
3032    <position> -1.30777902 2.26663065 -7.78199581 </position>
3033    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3034    <force> -0.00008280 0.00004148 -0.00052867 </force>
3035  </atom>
3036  <atom name="Al5_100" species="aluminum">
3037    <position> 6.53887036 -2.26662990 -7.78199582 </position>
3038    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3039    <force> -0.00008678 0.00004207 -0.00052887 </force>
3040  </atom>
3041  <atom name="Al6_000" species="aluminum">
3042    <position> -1.30777744 2.26663065 11.90751188 </position>
3043    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3044    <force> 0.00008522 0.00004158 0.00053331 </force>
3045  </atom>
3046  <atom name="Al6_100" species="aluminum">
3047    <position> 6.53887192 -2.26662991 11.90751189 </position>
3048    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3049    <force> 0.00008082 0.00004185 0.00053348 </force>
3050  </atom>
3051  <atom name="Al7_000" species="aluminum">
3052    <position> -1.30777744 2.26662992 -0.46896486 </position>
3053    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3054    <force> 0.00008522 -0.00004158 0.00054035 </force>
3055  </atom>
3056  <atom name="Al7_100" species="aluminum">
3057    <position> 6.53887192 -2.26663066 -0.46896485 </position>
3058    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3059    <force> 0.00008082 -0.00004186 0.00054052 </force>
3060  </atom>
3061  <atom name="Al8_000" species="aluminum">
3062    <position> -1.30777902 2.26662992 4.59445055 </position>
3063    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3064    <force> -0.00008280 -0.00004149 -0.00053891 </force>
3065  </atom>
3066  <atom name="Al8_100" species="aluminum">
3067    <position> 6.53887036 -2.26663067 4.59445054 </position>
3068    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3069    <force> -0.00008678 -0.00004208 -0.00053911 </force>
3070  </atom>
3071  <atom name="Al9_000" species="aluminum">
3072    <position> -6.53887192 2.26663066 0.46903527 </position>
3073    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3074    <force> -0.00008083 0.00004185 -0.00054469 </force>
3075  </atom>
3076  <atom name="Al9_100" species="aluminum">
3077    <position> 1.30777745 -2.26662992 0.46903528 </position>
3078    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3079    <force> -0.00008522 0.00004157 -0.00054452 </force>
3080  </atom>
3081  <atom name="Al10_000" species="aluminum">
3082    <position> -6.53887036 2.26663067 -4.59445005 </position>
3083    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3084    <force> 0.00008678 0.00004211 0.00055080 </force>
3085  </atom>
3086  <atom name="Al10_100" species="aluminum">
3087    <position> 1.30777902 -2.26662993 -4.59445006 </position>
3088    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3089    <force> 0.00008280 0.00004151 0.00055060 </force>
3090  </atom>
3091  <atom name="Al11_000" species="aluminum">
3092    <position> -6.53887036 2.26662990 7.78201650 </position>
3093    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3094    <force> 0.00008678 -0.00004209 0.00054111 </force>
3095  </atom>
3096  <atom name="Al11_100" species="aluminum">
3097    <position> 1.30777902 -2.26663065 7.78201649 </position>
3098    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3099    <force> 0.00008280 -0.00004150 0.00054091 </force>
3100  </atom>
3101  <atom name="Al12_000" species="aluminum">
3102    <position> -6.53887192 2.26662991 12.84548199 </position>
3103    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3104    <force> -0.00008083 -0.00004185 -0.00054664 </force>
3105  </atom>
3106  <atom name="Al12_100" species="aluminum">
3107    <position> 1.30777745 -2.26663065 12.84548199 </position>
3108    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3109    <force> -0.00008522 -0.00004157 -0.00054647 </force>
3110  </atom>
3111  <atom name="O1_000" species="oxygen">
3112    <position> -1.51915287 -0.87766194 6.18823323 </position>
3113    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3114    <force> -0.00101623 -0.00056335 -0.00002820 </force>
3115  </atom>
3116  <atom name="O1_100" species="oxygen">
3117    <position> 6.32749658 3.65559864 6.18823318 </position>
3118    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3119    <force> -0.00101874 -0.00056305 -0.00002937 </force>
3120  </atom>
3121  <atom name="O2_000" species="oxygen">
3122    <position> -6.32749653 -0.87766185 6.18823420 </position>
3123    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3124    <force> 0.00101982 -0.00056119 0.00003950 </force>
3125  </atom>
3126  <atom name="O2_100" species="oxygen">
3127    <position> 1.51915291 3.65559870 6.18823415 </position>
3128    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3129    <force> 0.00101731 -0.00056149 0.00003832 </force>
3130  </atom>
3131  <atom name="O3_000" species="oxygen">
3132    <position> -3.92332482 4.02194727 6.18823371 </position>
3133    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3134    <force> -0.00000096 0.00097146 0.00000551 </force>
3135  </atom>
3136  <atom name="O3_100" species="oxygen">
3137    <position> 3.92332473 -0.51131330 6.18823367 </position>
3138    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3139    <force> -0.00000118 0.00097146 0.00000467 </force>
3140  </atom>
3141  <atom name="O4_000" species="oxygen">
3142    <position> -6.32749659 -3.65559860 -6.18817268 </position>
3143    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3144    <force> 0.00101842 0.00056394 0.00002942 </force>
3145  </atom>
3146  <atom name="O4_100" species="oxygen">
3147    <position> 1.51915286 0.87766198 -6.18817273 </position>
3148    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3149    <force> 0.00101592 0.00056423 0.00002825 </force>
3150  </atom>
3151  <atom name="O5_000" species="oxygen">
3152    <position> -1.51915294 -3.65559874 -6.18817365 </position>
3153    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3154    <force> -0.00101791 0.00056076 -0.00003828 </force>
3155  </atom>
3156  <atom name="O5_100" species="oxygen">
3157    <position> 6.32749650 0.87766182 -6.18817370 </position>
3158    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3159    <force> -0.00102042 0.00056047 -0.00003945 </force>
3160  </atom>
3161  <atom name="O6_000" species="oxygen">
3162    <position> -3.92332468 0.51131329 -6.18817317 </position>
3163    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3164    <force> 0.00000214 -0.00097162 -0.00000449 </force>
3165  </atom>
3166  <atom name="O6_100" species="oxygen">
3167    <position> 3.92332486 -4.02194728 -6.18817321 </position>
3168    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3169    <force> 0.00000193 -0.00097162 -0.00000532 </force>
3170  </atom>
3171  <atom name="O7_000" species="oxygen">
3172    <position> 1.09639363 3.65559859 -10.31368905 </position>
3173    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3174    <force> -0.00101603 -0.00056419 -0.00002688 </force>
3175  </atom>
3176  <atom name="O7_100" species="oxygen">
3177    <position> -6.75022581 -0.87766197 -10.31368911 </position>
3178    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3179    <force> -0.00101901 -0.00056389 -0.00002809 </force>
3180  </atom>
3181  <atom name="O8_000" species="oxygen">
3182    <position> -3.71194006 3.65559869 -10.31368814 </position>
3183    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3184    <force> 0.00101738 -0.00056176 0.00003966 </force>
3185  </atom>
3186  <atom name="O8_100" species="oxygen">
3187    <position> 4.13469947 -0.87766188 -10.31368811 </position>
3188    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3189    <force> 0.00101884 -0.00056174 0.00004030 </force>
3190  </atom>
3191  <atom name="O9_000" species="oxygen">
3192    <position> -1.30777830 -0.51131326 -10.31368861 </position>
3193    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3194    <force> -0.00000049 0.00097251 0.00000616 </force>
3195  </atom>
3196  <atom name="O9_100" species="oxygen">
3197    <position> 6.53887114 4.02194732 -10.31368857 </position>
3198    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3199    <force> -0.00000307 0.00097269 0.00000694 </force>
3200  </atom>
3201  <atom name="O10_000" species="oxygen">
3202    <position> -3.71194007 0.87766186 2.06275864 </position>
3203    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3204    <force> 0.00101729 0.00056144 0.00003905 </force>
3205  </atom>
3206  <atom name="O10_100" species="oxygen">
3207    <position> 4.13469947 -3.65559871 2.06275867 </position>
3208    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3209    <force> 0.00101876 0.00056142 0.00003970 </force>
3210  </atom>
3211  <atom name="O11_000" species="oxygen">
3212    <position> 1.09639365 0.87766199 2.06275772 </position>
3213    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3214    <force> -0.00101570 0.00056427 -0.00002748 </force>
3215  </atom>
3216  <atom name="O11_100" species="oxygen">
3217    <position> -6.75022580 -3.65559860 2.06275767 </position>
3218    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3219    <force> -0.00101868 0.00056398 -0.00002870 </force>
3220  </atom>
3221  <atom name="O12_000" species="oxygen">
3222    <position> -1.30777831 -4.02194731 2.06275817 </position>
3223    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3224    <force> -0.00000073 -0.00097227 0.00000556 </force>
3225  </atom>
3226  <atom name="O12_100" species="oxygen">
3227    <position> 6.53887113 0.51131326 2.06275820 </position>
3228    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3229    <force> -0.00000330 -0.00097244 0.00000633 </force>
3230  </atom>
3231  <atom name="O13_000" species="oxygen">
3232    <position> -4.13469949 3.65559878 -2.06265797 </position>
3233    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3234    <force> -0.00101929 -0.00055966 -0.00004287 </force>
3235  </atom>
3236  <atom name="O13_100" species="oxygen">
3237    <position> 3.71194005 -0.87766179 -2.06265794 </position>
3238    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3239    <force> -0.00101783 -0.00055968 -0.00004222 </force>
3240  </atom>
3241  <atom name="O14_000" species="oxygen">
3242    <position> 6.75022575 3.65559854 -2.06265697 </position>
3243    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3244    <force> 0.00101744 -0.00056533 0.00002552 </force>
3245  </atom>
3246  <atom name="O14_100" species="oxygen">
3247    <position> -1.09639370 -0.87766204 -2.06265702 </position>
3248    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3249    <force> 0.00101445 -0.00056563 0.00002431 </force>
3250  </atom>
3251  <atom name="O15_000" species="oxygen">
3252    <position> -6.53887105 -0.51131327 -2.06265749 </position>
3253    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3254    <force> 0.00000516 0.00097203 -0.00000929 </force>
3255  </atom>
3256  <atom name="O15_100" species="oxygen">
3257    <position> 1.30777840 4.02194729 -2.06265746 </position>
3258    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3259    <force> 0.00000259 0.00097185 -0.00000852 </force>
3260  </atom>
3261  <atom name="O16_000" species="oxygen">
3262    <position> 6.75022573 0.87766201 10.31378986 </position>
3263    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3264    <force> 0.00101706 0.00056487 0.00002639 </force>
3265  </atom>
3266  <atom name="O16_100" species="oxygen">
3267    <position> -1.09639371 -3.65559855 10.31378981 </position>
3268    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3269    <force> 0.00101407 0.00056517 0.00002517 </force>
3270  </atom>
3271  <atom name="O17_000" species="oxygen">
3272    <position> -4.13469946 0.87766178 10.31378886 </position>
3273    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3274    <force> -0.00101869 0.00055956 -0.00004200 </force>
3275  </atom>
3276  <atom name="O17_100" species="oxygen">
3277    <position> 3.71194007 -3.65559879 10.31378889 </position>
3278    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3279    <force> -0.00101723 0.00055958 -0.00004135 </force>
3280  </atom>
3281  <atom name="O18_000" species="oxygen">
3282    <position> -6.53887106 -4.02194727 10.31378933 </position>
3283    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3284    <force> 0.00000495 -0.00097147 -0.00000843 </force>
3285  </atom>
3286  <atom name="O18_100" species="oxygen">
3287    <position> 1.30777839 0.51131331 10.31378937 </position>
3288    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3289    <force> 0.00000238 -0.00097129 -0.00000765 </force>
3290  </atom>
3291</atomset>
3292<unit_cell_a_norm> 15.693259 </unit_cell_a_norm>
3293<unit_cell_b_norm> 9.066521 </unit_cell_b_norm>
3294<unit_cell_c_norm> 24.752894 </unit_cell_c_norm>
3295<unit_cell_alpha>  90.000 </unit_cell_alpha>
3296<unit_cell_beta>   90.000 </unit_cell_beta>
3297<unit_cell_gamma>  90.000 </unit_cell_gamma>
3298<unit_cell_volume> 3521.922 </unit_cell_volume>
3299  <econst> -2239.71479351 </econst>
3300  <ekin_ion> 0.00000000 </ekin_ion>
3301  <temp_ion> 0.00000000 </temp_ion>
3302 <stress_tensor unit="GPa">
3303   <sigma_eks_xx>   0.42119325 </sigma_eks_xx>
3304   <sigma_eks_yy>   0.38498001 </sigma_eks_yy>
3305   <sigma_eks_zz>   0.20803426 </sigma_eks_zz>
3306   <sigma_eks_xy>   0.00000001 </sigma_eks_xy>
3307   <sigma_eks_yz>   0.00000053 </sigma_eks_yz>
3308   <sigma_eks_xz>  -0.00596895 </sigma_eks_xz>
3309
3310   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
3311   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
3312   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
3313   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
3314   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
3315   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
3316
3317   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
3318   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
3319   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
3320   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
3321   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
3322   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
3323
3324   <sigma_xx>   0.42119325 </sigma_xx>
3325   <sigma_yy>   0.38498001 </sigma_yy>
3326   <sigma_zz>   0.20803426 </sigma_zz>
3327   <sigma_xy>   0.00000001 </sigma_xy>
3328   <sigma_yz>   0.00000053 </sigma_yz>
3329   <sigma_xz>  -0.00596895 </sigma_xz>
3330 </stress_tensor>
3331  CGCellStepper: alpha = 0.03889620
3332  BOSampleStepper: start scf iteration
3333  total_electronic_charge: 480.00000000
3334  <eigenvalue_sum>  -431.55595225 </eigenvalue_sum>
3335  <eigenvalue_sum>  -431.55981425 </eigenvalue_sum>
3336  <eigenvalue_sum>  -431.56012708 </eigenvalue_sum>
3337  <eigenvalue_sum>  -431.56017906 </eigenvalue_sum>
3338  <eigenvalue_sum>  -431.56019298 </eigenvalue_sum>
3339  <etotal_int>   -2239.71671929 </etotal_int>
3340  BOSampleStepper: end scf iteration
3341  BOSampleStepper: start scf iteration
3342  total_electronic_charge: 480.00000000
3343  <eigenvalue_sum>  -431.08561545 </eigenvalue_sum>
3344  <eigenvalue_sum>  -431.08583292 </eigenvalue_sum>
3345  <etotal_int>   -2239.71489352 </etotal_int>
3346  BOSampleStepper: end scf iteration
3347  BOSampleStepper: start scf iteration
3348  total_electronic_charge: 480.00000000
3349 AndersonMixer: theta = -0.29935116
3350  <eigenvalue_sum>  -430.90858202 </eigenvalue_sum>
3351  <eigenvalue_sum>  -430.90860352 </eigenvalue_sum>
3352  <etotal_int>   -2239.71473846 </etotal_int>
3353  BOSampleStepper: end scf iteration
3354  BOSampleStepper: start scf iteration
3355  total_electronic_charge: 480.00000000
3356 AndersonMixer: theta = -0.46883040 0.08012089
3357  <eigenvalue_sum>  -430.87512438 </eigenvalue_sum>
3358  <eigenvalue_sum>  -430.87512635 </eigenvalue_sum>
3359  <etotal_int>   -2239.71473025 </etotal_int>
3360  BOSampleStepper: end scf iteration
3361  BOSampleStepper: start scf iteration
3362  total_electronic_charge: 480.00000000
3363 AndersonMixer: theta = -0.75064013 0.27556814 -0.05065357
3364  <eigenvalue_sum>  -430.87300632 </eigenvalue_sum>
3365  <eigenvalue_sum>  -430.87300635 </eigenvalue_sum>
3366  <etotal_int>   -2239.71473058 </etotal_int>
3367  BOSampleStepper: end scf iteration
3368  BOSampleStepper: start scf iteration
3369  total_electronic_charge: 480.00000000
3370 AndersonMixer: theta = -0.37815531 0.00781454 0.00015484
3371  <eigenvalue_sum>  -430.87270180 </eigenvalue_sum>
3372  <eigenvalue_sum>  -430.87270181 </eigenvalue_sum>
3373  <etotal_int>   -2239.71473060 </etotal_int>
3374  BOSampleStepper: end scf iteration
3375  BOSampleStepper: start scf iteration
3376  total_electronic_charge: 480.00000000
3377 AndersonMixer: theta = -0.53362638 0.18364315 -0.00934906
3378  <eigenvalue_sum>  -430.87294670 </eigenvalue_sum>
3379  <eigenvalue_sum>  -430.87294670 </eigenvalue_sum>
3380  <etotal_int>   -2239.71473061 </etotal_int>
3381  BOSampleStepper: end scf iteration
3382  BOSampleStepper: start scf iteration
3383  total_electronic_charge: 480.00000000
3384 AndersonMixer: theta = 0.24519496 -0.61635691 0.15279897
3385  <eigenvalue_sum>  -430.87316986 </eigenvalue_sum>
3386  <eigenvalue_sum>  -430.87316986 </eigenvalue_sum>
3387  <etotal_int>   -2239.71473061 </etotal_int>
3388  BOSampleStepper: end scf iteration
3389  <timing name="iteration" min="114.828" max="114.839"/>
3390</iteration>
3391<iteration count="8">
3392  total_electronic_charge: 480.00000000
3393  <ekin>      1122.50762922 </ekin>
3394  <econf>        0.12633411 </econf>
3395  <eps>      -1787.35063174 </eps>
3396  <enl>       -392.18873556 </enl>
3397  <ecoul>     -864.18118093 </ecoul>
3398  <exc>       -318.62814571 </exc>
3399  <esr>         41.67371488 </esr>
3400  <eself>     1117.03838512 </eself>
3401  <ets>          0.00000000 </ets>
3402  <eexf>         0.00000000 </eexf>
3403  <etotal>   -2239.71473061 </etotal>
3404  <epv>          0.00000000 </epv>
3405  <eefield>      0.00000000 </eefield>
3406  <enthalpy> -2239.71473061 </enthalpy>
3407<atomset>
3408<unit_cell
3409    a=" 15.72112273   0.00000000   0.00000000"
3410    b="  0.00000000   9.08029391   0.00000000"
3411    c="  0.00000000   0.00000000  24.76735702" />
3412  <atom name="Al1_000" species="aluminum">
3413    <position> -3.93029454 -2.27007157 8.72502323 </position>
3414    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3415    <force> -0.00004747 0.00002419 -0.00034783 </force>
3416  </atom>
3417  <atom name="Al1_100" species="aluminum">
3418    <position> 3.93028662 2.27007543 8.72502323 </position>
3419    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3420    <force> -0.00005239 0.00002478 -0.00034787 </force>
3421  </atom>
3422  <atom name="Al2_000" species="aluminum">
3423    <position> -3.93028662 -2.27007152 3.65867564 </position>
3424    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3425    <force> 0.00005239 0.00002479 0.00035035 </force>
3426  </atom>
3427  <atom name="Al2_100" species="aluminum">
3428    <position> 3.93029454 2.27007539 3.65867564 </position>
3429    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3430    <force> 0.00004747 0.00002420 0.00035030 </force>
3431  </atom>
3432  <atom name="Al3_000" species="aluminum">
3433    <position> -3.93028662 -2.27007543 -8.72502225 </position>
3434    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3435    <force> 0.00005239 -0.00002480 0.00036076 </force>
3436  </atom>
3437  <atom name="Al3_100" species="aluminum">
3438    <position> 3.93029454 2.27007157 -8.72502225 </position>
3439    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3440    <force> 0.00004747 -0.00002420 0.00036071 </force>
3441  </atom>
3442  <atom name="Al4_000" species="aluminum">
3443    <position> -3.93029454 -2.27007538 -3.65863490 </position>
3444    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3445    <force> -0.00004747 -0.00002419 -0.00034545 </force>
3446  </atom>
3447  <atom name="Al4_100" species="aluminum">
3448    <position> 3.93028662 2.27007152 -3.65863491 </position>
3449    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3450    <force> -0.00005239 -0.00002479 -0.00034550 </force>
3451  </atom>
3452  <atom name="Al5_000" species="aluminum">
3453    <position> -1.31010412 2.27007539 -7.78656128 </position>
3454    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3455    <force> -0.00004834 0.00002427 -0.00034420 </force>
3456  </atom>
3457  <atom name="Al5_100" species="aluminum">
3458    <position> 6.55047712 -2.27007152 -7.78656130 </position>
3459    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3460    <force> -0.00005221 0.00002484 -0.00034438 </force>
3461  </atom>
3462  <atom name="Al6_000" species="aluminum">
3463    <position> -1.31009627 2.27007540 11.91448810 </position>
3464    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3465    <force> 0.00005069 0.00002436 0.00034879 </force>
3466  </atom>
3467  <atom name="Al6_100" species="aluminum">
3468    <position> 6.55048494 -2.27007154 11.91448811 </position>
3469    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3470    <force> 0.00004640 0.00002462 0.00034894 </force>
3471  </atom>
3472  <atom name="Al7_000" species="aluminum">
3473    <position> -1.31009627 2.27007156 -0.46922013 </position>
3474    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3475    <force> 0.00005069 -0.00002437 0.00035575 </force>
3476  </atom>
3477  <atom name="Al7_100" species="aluminum">
3478    <position> 6.55048495 -2.27007542 -0.46922012 </position>
3479    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3480    <force> 0.00004640 -0.00002463 0.00035590 </force>
3481  </atom>
3482  <atom name="Al8_000" species="aluminum">
3483    <position> -1.31010412 2.27007156 4.59711644 </position>
3484    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3485    <force> -0.00004834 -0.00002428 -0.00035434 </force>
3486  </atom>
3487  <atom name="Al8_100" species="aluminum">
3488    <position> 6.55047712 -2.27007544 4.59711642 </position>
3489    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3490    <force> -0.00005221 -0.00002485 -0.00035452 </force>
3491  </atom>
3492  <atom name="Al9_000" species="aluminum">
3493    <position> -6.55048495 2.27007542 0.46929044 </position>
3494    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3495    <force> -0.00004640 0.00002462 -0.00035997 </force>
3496  </atom>
3497  <atom name="Al9_100" species="aluminum">
3498    <position> 1.31009628 -2.27007156 0.46929045 </position>
3499    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3500    <force> -0.00005069 0.00002436 -0.00035981 </force>
3501  </atom>
3502  <atom name="Al10_000" species="aluminum">
3503    <position> -6.55047713 2.27007543 -4.59711554 </position>
3504    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3505    <force> 0.00005222 0.00002486 0.00036599 </force>
3506  </atom>
3507  <atom name="Al10_100" species="aluminum">
3508    <position> 1.31010413 -2.27007156 -4.59711556 </position>
3509    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3510    <force> 0.00004834 0.00002429 0.00036581 </force>
3511  </atom>
3512  <atom name="Al11_000" species="aluminum">
3513    <position> -6.55047713 2.27007152 7.78658240 </position>
3514    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3515    <force> 0.00005222 -0.00002486 0.00035635 </force>
3516  </atom>
3517  <atom name="Al11_100" species="aluminum">
3518    <position> 1.31010413 -2.27007539 7.78658238 </position>
3519    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3520    <force> 0.00004834 -0.00002428 0.00035617 </force>
3521  </atom>
3522  <atom name="Al12_000" species="aluminum">
3523    <position> -6.55048495 2.27007154 12.85296880 </position>
3524    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3525    <force> -0.00004640 -0.00002462 -0.00036191 </force>
3526  </atom>
3527  <atom name="Al12_100" species="aluminum">
3528    <position> 1.31009627 -2.27007540 12.85296882 </position>
3529    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3530    <force> -0.00005069 -0.00002436 -0.00036176 </force>
3531  </atom>
3532  <atom name="O1_000" species="oxygen">
3533    <position> -1.52188386 -0.87901384 6.19184804 </position>
3534    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3535    <force> -0.00109275 -0.00060894 -0.00001638 </force>
3536  </atom>
3537  <atom name="O1_100" species="oxygen">
3538    <position> 6.33869750 3.66113314 6.19184795 </position>
3539    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3540    <force> -0.00109521 -0.00060868 -0.00001751 </force>
3541  </atom>
3542  <atom name="O2_000" species="oxygen">
3543    <position> -6.33869742 -0.87901368 6.19185148 </position>
3544    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3545    <force> 0.00109626 -0.00060686 0.00002738 </force>
3546  </atom>
3547  <atom name="O2_100" species="oxygen">
3548    <position> 1.52188394 3.66113325 6.19185140 </position>
3549    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3550    <force> 0.00109381 -0.00060713 0.00002625 </force>
3551  </atom>
3552  <atom name="O3_000" species="oxygen">
3553    <position> -3.93029085 4.02808913 6.19184975 </position>
3554    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3555    <force> -0.00000093 0.00105281 0.00000537 </force>
3556  </atom>
3557  <atom name="O3_100" species="oxygen">
3558    <position> 3.93029069 -0.51205782 6.19184969 </position>
3559    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3560    <force> -0.00000116 0.00105281 0.00000455 </force>
3561  </atom>
3562  <atom name="O4_000" species="oxygen">
3563    <position> -6.33869753 -3.66113307 -6.19178741 </position>
3564    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3565    <force> 0.00109490 0.00060949 0.00001764 </force>
3566  </atom>
3567  <atom name="O4_100" species="oxygen">
3568    <position> 1.52188384 0.87901391 -6.19178750 </position>
3569    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3570    <force> 0.00109245 0.00060976 0.00001650 </force>
3571  </atom>
3572  <atom name="O5_000" species="oxygen">
3573    <position> -1.52188398 -3.66113331 -6.19179087 </position>
3574    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3575    <force> -0.00109435 0.00060645 -0.00002613 </force>
3576  </atom>
3577  <atom name="O5_100" species="oxygen">
3578    <position> 6.33869737 0.87901363 -6.19179095 </position>
3579    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3580    <force> -0.00109681 0.00060618 -0.00002726 </force>
3581  </atom>
3582  <atom name="O6_000" species="oxygen">
3583    <position> -3.93029061 0.51205781 -6.19178914 </position>
3584    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3585    <force> 0.00000205 -0.00105295 -0.00000429 </force>
3586  </atom>
3587  <atom name="O6_100" species="oxygen">
3588    <position> 3.93029092 -4.02808915 -6.19178921 </position>
3589    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3590    <force> 0.00000183 -0.00105295 -0.00000512 </force>
3591  </atom>
3592  <atom name="O7_000" species="oxygen">
3593    <position> 1.09830664 3.66113305 -10.31971648 </position>
3594    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3595    <force> -0.00109255 -0.00060976 -0.00001500 </force>
3596  </atom>
3597  <atom name="O7_100" species="oxygen">
3598    <position> -6.76224485 -0.87901388 -10.31971657 </position>
3599    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3600    <force> -0.00109548 -0.00060949 -0.00001619 </force>
3601  </atom>
3602  <atom name="O8_000" species="oxygen">
3603    <position> -3.71849702 3.66113323 -10.31971312 </position>
3604    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3605    <force> 0.00109386 -0.00060741 0.00002763 </force>
3606  </atom>
3607  <atom name="O8_100" species="oxygen">
3608    <position> 4.14207454 -0.87901372 -10.31971307 </position>
3609    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3610    <force> 0.00109528 -0.00060739 0.00002826 </force>
3611  </atom>
3612  <atom name="O9_000" species="oxygen">
3613    <position> -1.31010033 -0.51205774 -10.31971482 </position>
3614    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3615    <force> -0.00000047 0.00105383 0.00000609 </force>
3616  </atom>
3617  <atom name="O9_100" species="oxygen">
3618    <position> 6.55048103 4.02808923 -10.31971476 </position>
3619    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3620    <force> -0.00000299 0.00105398 0.00000684 </force>
3621  </atom>
3622  <atom name="O10_000" species="oxygen">
3623    <position> -3.71849703 0.87901370 2.06396535 </position>
3624    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3625    <force> 0.00109377 0.00060710 0.00002699 </force>
3626  </atom>
3627  <atom name="O10_100" species="oxygen">
3628    <position> 4.14207454 -3.66113326 2.06396540 </position>
3629    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3630    <force> 0.00109519 0.00060708 0.00002762 </force>
3631  </atom>
3632  <atom name="O11_000" species="oxygen">
3633    <position> 1.09830667 0.87901391 2.06396199 </position>
3634    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3635    <force> -0.00109223 0.00060983 -0.00001564 </force>
3636  </atom>
3637  <atom name="O11_100" species="oxygen">
3638    <position> -6.76224483 -3.66113306 2.06396189 </position>
3639    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3640    <force> -0.00109516 0.00060956 -0.00001683 </force>
3641  </atom>
3642  <atom name="O12_000" species="oxygen">
3643    <position> -1.31010034 -4.02808919 2.06396365 </position>
3644    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3645    <force> -0.00000069 -0.00105360 0.00000545 </force>
3646  </atom>
3647  <atom name="O12_100" species="oxygen">
3648    <position> 6.55048101 0.51205775 2.06396371 </position>
3649    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3650    <force> -0.00000321 -0.00105375 0.00000620 </force>
3651  </atom>
3652  <atom name="O13_000" species="oxygen">
3653    <position> -4.14207458 3.66113339 -2.06386474 </position>
3654    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3655    <force> -0.00109569 -0.00060537 -0.00003068 </force>
3656  </atom>
3657  <atom name="O13_100" species="oxygen">
3658    <position> 3.71849699 -0.87901357 -2.06386469 </position>
3659    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3660    <force> -0.00109427 -0.00060539 -0.00003005 </force>
3661  </atom>
3662  <atom name="O14_000" species="oxygen">
3663    <position> 6.76224473 3.66113296 -2.06386124 </position>
3664    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3665    <force> 0.00109395 -0.00061086 0.00001376 </force>
3666  </atom>
3667  <atom name="O14_100" species="oxygen">
3668    <position> -1.09830676 -0.87901402 -2.06386133 </position>
3669    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3670    <force> 0.00109102 -0.00061113 0.00001258 </force>
3671  </atom>
3672  <atom name="O15_000" species="oxygen">
3673    <position> -6.55048087 -0.51205778 -2.06386304 </position>
3674    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3675    <force> 0.00000500 0.00105333 -0.00000905 </force>
3676  </atom>
3677  <atom name="O15_100" species="oxygen">
3678    <position> 1.31010049 4.02808916 -2.06386298 </position>
3679    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3680    <force> 0.00000248 0.00105318 -0.00000830 </force>
3681  </atom>
3682  <atom name="O16_000" species="oxygen">
3683    <position> 6.76224470 0.87901396 10.31981732 </position>
3684    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3685    <force> 0.00109358 0.00061042 0.00001450 </force>
3686  </atom>
3687  <atom name="O16_100" species="oxygen">
3688    <position> -1.09830679 -3.66113297 10.31981723 </position>
3689    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3690    <force> 0.00109065 0.00061069 0.00001331 </force>
3691  </atom>
3692  <atom name="O17_000" species="oxygen">
3693    <position> -4.14207453 0.87901356 10.31981382 </position>
3694    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3695    <force> -0.00109513 0.00060527 -0.00002994 </force>
3696  </atom>
3697  <atom name="O17_100" species="oxygen">
3698    <position> 3.71849703 -3.66113340 10.31981387 </position>
3699    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3700    <force> -0.00109371 0.00060530 -0.00002931 </force>
3701  </atom>
3702  <atom name="O18_000" species="oxygen">
3703    <position> -6.55048089 -4.02808913 10.31981553 </position>
3704    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3705    <force> 0.00000481 -0.00105280 -0.00000832 </force>
3706  </atom>
3707  <atom name="O18_100" species="oxygen">
3708    <position> 1.31010047 0.51205783 10.31981558 </position>
3709    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3710    <force> 0.00000229 -0.00105264 -0.00000757 </force>
3711  </atom>
3712</atomset>
3713<unit_cell_a_norm> 15.721123 </unit_cell_a_norm>
3714<unit_cell_b_norm> 9.080294 </unit_cell_b_norm>
3715<unit_cell_c_norm> 24.767357 </unit_cell_c_norm>
3716<unit_cell_alpha>  90.000 </unit_cell_alpha>
3717<unit_cell_beta>   90.000 </unit_cell_beta>
3718<unit_cell_gamma>  90.000 </unit_cell_gamma>
3719<unit_cell_volume> 3535.600 </unit_cell_volume>
3720  <econst> -2239.71473061 </econst>
3721  <ekin_ion> 0.00000000 </ekin_ion>
3722  <temp_ion> 0.00000000 </temp_ion>
3723 <stress_tensor unit="GPa">
3724   <sigma_eks_xx>  -0.72548256 </sigma_eks_xx>
3725   <sigma_eks_yy>  -0.65751637 </sigma_eks_yy>
3726   <sigma_eks_zz>  -0.38692819 </sigma_eks_zz>
3727   <sigma_eks_xy>   0.00000001 </sigma_eks_xy>
3728   <sigma_eks_yz>   0.00000036 </sigma_eks_yz>
3729   <sigma_eks_xz>  -0.00424553 </sigma_eks_xz>
3730
3731   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
3732   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
3733   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
3734   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
3735   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
3736   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
3737
3738   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
3739   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
3740   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
3741   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
3742   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
3743   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
3744
3745   <sigma_xx>  -0.72548256 </sigma_xx>
3746   <sigma_yy>  -0.65751637 </sigma_yy>
3747   <sigma_zz>  -0.38692819 </sigma_zz>
3748   <sigma_xy>   0.00000001 </sigma_xy>
3749   <sigma_yz>   0.00000036 </sigma_yz>
3750   <sigma_xz>  -0.00424553 </sigma_xz>
3751 </stress_tensor>
3752  CGCellStepper: alpha = 0.01288462
3753  BOSampleStepper: start scf iteration
3754  total_electronic_charge: 480.00000000
3755  <eigenvalue_sum>  -430.67614639 </eigenvalue_sum>
3756  <eigenvalue_sum>  -430.67787923 </eigenvalue_sum>
3757  <eigenvalue_sum>  -430.67801906 </eigenvalue_sum>
3758  <eigenvalue_sum>  -430.67804237 </eigenvalue_sum>
3759  <eigenvalue_sum>  -430.67804863 </eigenvalue_sum>
3760  <etotal_int>   -2239.71571551 </etotal_int>
3761  BOSampleStepper: end scf iteration
3762  BOSampleStepper: start scf iteration
3763  total_electronic_charge: 480.00000000
3764  <eigenvalue_sum>  -430.99470571 </eigenvalue_sum>
3765  <eigenvalue_sum>  -430.99480279 </eigenvalue_sum>
3766  <etotal_int>   -2239.71489823 </etotal_int>
3767  BOSampleStepper: end scf iteration
3768  BOSampleStepper: start scf iteration
3769  total_electronic_charge: 480.00000000
3770 AndersonMixer: theta = -0.30088242
3771  <eigenvalue_sum>  -431.11346591 </eigenvalue_sum>
3772  <eigenvalue_sum>  -431.11347558 </eigenvalue_sum>
3773  <etotal_int>   -2239.71482889 </etotal_int>
3774  BOSampleStepper: end scf iteration
3775  BOSampleStepper: start scf iteration
3776  total_electronic_charge: 480.00000000
3777 AndersonMixer: theta = -0.47184404 0.08160360
3778  <eigenvalue_sum>  -431.13560693 </eigenvalue_sum>
3779  <eigenvalue_sum>  -431.13560781 </eigenvalue_sum>
3780  <etotal_int>   -2239.71482525 </etotal_int>
3781  BOSampleStepper: end scf iteration
3782  BOSampleStepper: start scf iteration
3783  total_electronic_charge: 480.00000000
3784 AndersonMixer: theta = -0.93547748 0.34198661 -0.06300823
3785  <eigenvalue_sum>  -431.13711262 </eigenvalue_sum>
3786  <eigenvalue_sum>  -431.13711264 </eigenvalue_sum>
3787  <etotal_int>   -2239.71482540 </etotal_int>
3788  BOSampleStepper: end scf iteration
3789  BOSampleStepper: start scf iteration
3790  total_electronic_charge: 480.00000000
3791 AndersonMixer: theta = -0.25516807 0.00113859 0.00113188
3792  <eigenvalue_sum>  -431.13719655 </eigenvalue_sum>
3793  <eigenvalue_sum>  -431.13719655 </eigenvalue_sum>
3794  <etotal_int>   -2239.71482541 </etotal_int>
3795  BOSampleStepper: end scf iteration
3796  BOSampleStepper: start scf iteration
3797  total_electronic_charge: 480.00000000
3798 AndersonMixer: theta = -0.75239696 0.17897323 -0.00676517
3799  <eigenvalue_sum>  -431.13699994 </eigenvalue_sum>
3800  <eigenvalue_sum>  -431.13699994 </eigenvalue_sum>
3801  <etotal_int>   -2239.71482541 </etotal_int>
3802  BOSampleStepper: end scf iteration
3803  BOSampleStepper: start scf iteration
3804  total_electronic_charge: 480.00000000
3805 AndersonMixer: theta = 0.41911960 -0.55421670 0.10509541
3806  <eigenvalue_sum>  -431.13689360 </eigenvalue_sum>
3807  <eigenvalue_sum>  -431.13689360 </eigenvalue_sum>
3808  <etotal_int>   -2239.71482541 </etotal_int>
3809  BOSampleStepper: end scf iteration
3810  <timing name="iteration" min="114.353" max="114.363"/>
3811</iteration>
3812<iteration count="9">
3813  total_electronic_charge: 480.00000000
3814  <ekin>      1122.74827041 </ekin>
3815  <econf>        0.12637594 </econf>
3816  <eps>      -1787.73920849 </eps>
3817  <enl>       -392.24708171 </enl>
3818  <ecoul>     -863.91997832 </ecoul>
3819  <exc>       -318.68320325 </exc>
3820  <esr>         41.96376915 </esr>
3821  <eself>     1117.03838512 </eself>
3822  <ets>          0.00000000 </ets>
3823  <eexf>         0.00000000 </eexf>
3824  <etotal>   -2239.71482542 </etotal>
3825  <epv>          0.00000000 </epv>
3826  <eefield>      0.00000000 </eefield>
3827  <enthalpy> -2239.71482542 </enthalpy>
3828<atomset>
3829<unit_cell
3830    a=" 15.70248891   0.00000000   0.00000000"
3831    b="  0.00000000   9.07108346   0.00000000"
3832    c="  0.00000000   0.00000000  24.75768470" />
3833  <atom name="Al1_000" species="aluminum">
3834    <position> -3.92563402 -2.26777000 8.72162823 </position>
3835    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3836    <force> -0.00007054 0.00003555 -0.00047113 </force>
3837  </atom>
3838  <atom name="Al1_100" species="aluminum">
3839    <position> 3.92563033 2.26777177 8.72162823 </position>
3840    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3841    <force> -0.00007559 0.00003617 -0.00047119 </force>
3842  </atom>
3843  <atom name="Al2_000" species="aluminum">
3844    <position> -3.92563033 -2.26776996 3.65723442 </position>
3845    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3846    <force> 0.00007559 0.00003618 0.00047401 </force>
3847  </atom>
3848  <atom name="Al2_100" species="aluminum">
3849    <position> 3.92563402 2.26777174 3.65723442 </position>
3850    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3851    <force> 0.00007054 0.00003557 0.00047395 </force>
3852  </atom>
3853  <atom name="Al3_000" species="aluminum">
3854    <position> -3.92563032 -2.26777177 -8.72162754 </position>
3855    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3856    <force> 0.00007559 -0.00003619 0.00048430 </force>
3857  </atom>
3858  <atom name="Al3_100" species="aluminum">
3859    <position> 3.92563402 2.26777000 -8.72162754 </position>
3860    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3861    <force> 0.00007054 -0.00003558 0.00048424 </force>
3862  </atom>
3863  <atom name="Al4_000" species="aluminum">
3864    <position> -3.92563402 -2.26777174 -3.65719381 </position>
3865    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3866    <force> -0.00007054 -0.00003556 -0.00046906 </force>
3867  </atom>
3868  <atom name="Al4_100" species="aluminum">
3869    <position> 3.92563032 2.26776996 -3.65719382 </position>
3870    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3871    <force> -0.00007559 -0.00003617 -0.00046911 </force>
3872  </atom>
3873  <atom name="Al5_000" species="aluminum">
3874    <position> -1.30854922 2.26777174 -7.78350815 </position>
3875    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3876    <force> -0.00007143 0.00003564 -0.00046781 </force>
3877  </atom>
3878  <atom name="Al5_100" species="aluminum">
3879    <position> 6.54271518 -2.26776996 -7.78350816 </position>
3880    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3881    <force> -0.00007540 0.00003623 -0.00046801 </force>
3882  </atom>
3883  <atom name="Al6_000" species="aluminum">
3884    <position> -1.30854557 2.26777174 11.90982280 </position>
3885    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3886    <force> 0.00007385 0.00003573 0.00047235 </force>
3887  </atom>
3888  <atom name="Al6_100" species="aluminum">
3889    <position> 6.54271881 -2.26776997 11.90982281 </position>
3890    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3891    <force> 0.00006947 0.00003601 0.00047251 </force>
3892  </atom>
3893  <atom name="Al7_000" species="aluminum">
3894    <position> -1.30854557 2.26776999 -0.46904942 </position>
3895    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3896    <force> 0.00007385 -0.00003574 0.00047930 </force>
3897  </atom>
3898  <atom name="Al7_100" species="aluminum">
3899    <position> 6.54271881 -2.26777176 -0.46904941 </position>
3900    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3901    <force> 0.00006947 -0.00003601 0.00047946 </force>
3902  </atom>
3903  <atom name="Al8_000" species="aluminum">
3904    <position> -1.30854922 2.26776999 4.59533365 </position>
3905    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3906    <force> -0.00007143 -0.00003565 -0.00047778 </force>
3907  </atom>
3908  <atom name="Al8_100" species="aluminum">
3909    <position> 6.54271518 -2.26777177 4.59533363 </position>
3910    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3911    <force> -0.00007540 -0.00003623 -0.00047797 </force>
3912  </atom>
3913  <atom name="Al9_000" species="aluminum">
3914    <position> -6.54271881 2.26777176 0.46911980 </position>
3915    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3916    <force> -0.00006947 0.00003600 -0.00048366 </force>
3917  </atom>
3918  <atom name="Al9_100" species="aluminum">
3919    <position> 1.30854558 -2.26776999 0.46911981 </position>
3920    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3921    <force> -0.00007385 0.00003573 -0.00048350 </force>
3922  </atom>
3923  <atom name="Al10_000" species="aluminum">
3924    <position> -6.54271518 2.26777177 -4.59533301 </position>
3925    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3926    <force> 0.00007541 0.00003626 0.00048959 </force>
3927  </atom>
3928  <atom name="Al10_100" species="aluminum">
3929    <position> 1.30854923 -2.26776999 -4.59533302 </position>
3930    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3931    <force> 0.00007143 0.00003567 0.00048939 </force>
3932  </atom>
3933  <atom name="Al11_000" species="aluminum">
3934    <position> -6.54271518 2.26776996 7.78352898 </position>
3935    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3936    <force> 0.00007540 -0.00003624 0.00048019 </force>
3937  </atom>
3938  <atom name="Al11_100" species="aluminum">
3939    <position> 1.30854923 -2.26777174 7.78352897 </position>
3940    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3941    <force> 0.00007143 -0.00003566 0.00048000 </force>
3942  </atom>
3943  <atom name="Al12_000" species="aluminum">
3944    <position> -6.54271881 2.26776997 12.84796205 </position>
3945    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3946    <force> -0.00006947 -0.00003600 -0.00048560 </force>
3947  </atom>
3948  <atom name="Al12_100" species="aluminum">
3949    <position> 1.30854558 -2.26777174 12.84796206 </position>
3950    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3951    <force> -0.00007385 -0.00003573 -0.00048543 </force>
3952  </atom>
3953  <atom name="O1_000" species="oxygen">
3954    <position> -1.52005751 -0.87810976 6.18943066 </position>
3955    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3956    <force> -0.00104260 -0.00057919 -0.00002422 </force>
3957  </atom>
3958  <atom name="O1_100" species="oxygen">
3959    <position> 6.33120697 3.65743198 6.18943060 </position>
3960    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3961    <force> -0.00104510 -0.00057891 -0.00002538 </force>
3962  </atom>
3963  <atom name="O2_000" species="oxygen">
3964    <position> -6.33120692 -0.87810965 6.18943245 </position>
3965    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3966    <force> 0.00104617 -0.00057706 0.00003560 </force>
3967  </atom>
3968  <atom name="O2_100" species="oxygen">
3969    <position> 1.52005757 3.65743207 6.18943238 </position>
3970    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3971    <force> 0.00104367 -0.00057734 0.00003444 </force>
3972  </atom>
3973  <atom name="O3_000" species="oxygen">
3974    <position> -3.92563236 4.02398179 6.18943154 </position>
3975    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3976    <force> -0.00000095 0.00099939 0.00000555 </force>
3977  </atom>
3978  <atom name="O3_100" species="oxygen">
3979    <position> 3.92563225 -0.51155994 6.18943150 </position>
3980    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3981    <force> -0.00000119 0.00099939 0.00000472 </force>
3982  </atom>
3983  <atom name="O4_000" species="oxygen">
3984    <position> -6.33120699 -3.65743194 -6.18937009 </position>
3985    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3986    <force> 0.00104478 0.00057977 0.00002546 </force>
3987  </atom>
3988  <atom name="O4_100" species="oxygen">
3989    <position> 1.52005750 0.87810981 -6.18937015 </position>
3990    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3991    <force> 0.00104228 0.00058005 0.00002430 </force>
3992  </atom>
3993  <atom name="O5_000" species="oxygen">
3994    <position> -1.52005760 -3.65743210 -6.18937188 </position>
3995    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
3996    <force> -0.00104425 0.00057663 -0.00003436 </force>
3997  </atom>
3998  <atom name="O5_100" species="oxygen">
3999    <position> 6.33120688 0.87810961 -6.18937194 </position>
4000    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4001    <force> -0.00104675 0.00057635 -0.00003552 </force>
4002  </atom>
4003  <atom name="O6_000" species="oxygen">
4004    <position> -3.92563219 0.51155993 -6.18937099 </position>
4005    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4006    <force> 0.00000213 -0.00099954 -0.00000451 </force>
4007  </atom>
4008  <atom name="O6_100" species="oxygen">
4009    <position> 3.92563241 -4.02398180 -6.18937103 </position>
4010    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4011    <force> 0.00000188 -0.00099954 -0.00000534 </force>
4012  </atom>
4013  <atom name="O7_000" species="oxygen">
4014    <position> 1.09702734 3.65743192 -10.31568568 </position>
4015    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4016    <force> -0.00104240 -0.00058002 -0.00002301 </force>
4017  </atom>
4018  <atom name="O7_100" species="oxygen">
4019    <position> -6.75420719 -0.87810979 -10.31568574 </position>
4020    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4021    <force> -0.00104536 -0.00057974 -0.00002421 </force>
4022  </atom>
4023  <atom name="O8_000" species="oxygen">
4024    <position> -3.71411211 3.65743205 -10.31568395 </position>
4025    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4026    <force> 0.00104375 -0.00057762 0.00003566 </force>
4027  </atom>
4028  <atom name="O8_100" species="oxygen">
4029    <position> 4.13714250 -0.87810968 -10.31568392 </position>
4030    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4031    <force> 0.00104518 -0.00057760 0.00003630 </force>
4032  </atom>
4033  <atom name="O9_000" species="oxygen">
4034    <position> -1.30854749 -0.51155988 -10.31568483 </position>
4035    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4036    <force> -0.00000048 0.00100044 0.00000610 </force>
4037  </atom>
4038  <atom name="O9_100" species="oxygen">
4039    <position> 6.54271699 4.02398186 -10.31568479 </position>
4040    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4041    <force> -0.00000305 0.00100060 0.00000687 </force>
4042  </atom>
4043  <atom name="O10_000" species="oxygen">
4044    <position> -3.71411212 0.87810966 2.06315837 </position>
4045    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4046    <force> 0.00104366 0.00057730 0.00003511 </force>
4047  </atom>
4048  <atom name="O10_100" species="oxygen">
4049    <position> 4.13714249 -3.65743207 2.06315840 </position>
4050    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4051    <force> 0.00104509 0.00057728 0.00003575 </force>
4052  </atom>
4053  <atom name="O11_000" species="oxygen">
4054    <position> 1.09702736 0.87810981 2.06315664 </position>
4055    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4056    <force> -0.00104208 0.00058011 -0.00002355 </force>
4057  </atom>
4058  <atom name="O11_100" species="oxygen">
4059    <position> -6.75420717 -3.65743193 2.06315658 </position>
4060    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4061    <force> -0.00104504 0.00057982 -0.00002476 </force>
4062  </atom>
4063  <atom name="O12_000" species="oxygen">
4064    <position> -1.30854750 -4.02398184 2.06315749 </position>
4065    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4066    <force> -0.00000071 -0.00100019 0.00000555 </force>
4067  </atom>
4068  <atom name="O12_100" species="oxygen">
4069    <position> 6.54271698 0.51155989 2.06315753 </position>
4070    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4071    <force> -0.00000328 -0.00100036 0.00000632 </force>
4072  </atom>
4073  <atom name="O13_000" species="oxygen">
4074    <position> -4.13714252 3.65743216 -2.06305772 </position>
4075    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4076    <force> -0.00104561 -0.00057554 -0.00003891 </force>
4077  </atom>
4078  <atom name="O13_100" species="oxygen">
4079    <position> 3.71411209 -0.87810957 -2.06305768 </position>
4080    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4081    <force> -0.00104419 -0.00057556 -0.00003827 </force>
4082  </atom>
4083  <atom name="O14_000" species="oxygen">
4084    <position> 6.75420710 3.65743186 -2.06305589 </position>
4085    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4086    <force> 0.00104380 -0.00058116 0.00002160 </force>
4087  </atom>
4088  <atom name="O14_100" species="oxygen">
4089    <position> -1.09702742 -0.87810989 -2.06305596 </position>
4090    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4091    <force> 0.00104084 -0.00058144 0.00002039 </force>
4092  </atom>
4093  <atom name="O15_000" species="oxygen">
4094    <position> -6.54271688 -0.51155991 -2.06305684 </position>
4095    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4096    <force> 0.00000511 0.00099994 -0.00000927 </force>
4097  </atom>
4098  <atom name="O15_100" species="oxygen">
4099    <position> 1.30854760 4.02398181 -2.06305680 </position>
4100    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4101    <force> 0.00000255 0.00099978 -0.00000850 </force>
4102  </atom>
4103  <atom name="O16_000" species="oxygen">
4104    <position> 6.75420708 0.87810985 10.31578650 </position>
4105    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4106    <force> 0.00104342 0.00058070 0.00002253 </force>
4107  </atom>
4108  <atom name="O16_100" species="oxygen">
4109    <position> -1.09702744 -3.65743187 10.31578643 </position>
4110    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4111    <force> 0.00104046 0.00058099 0.00002132 </force>
4112  </atom>
4113  <atom name="O17_000" species="oxygen">
4114    <position> -4.13714249 0.87810956 10.31578467 </position>
4115    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4116    <force> -0.00104503 0.00057544 -0.00003797 </force>
4117  </atom>
4118  <atom name="O17_100" species="oxygen">
4119    <position> 3.71411212 -3.65743217 10.31578470 </position>
4120    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4121    <force> -0.00104360 0.00057546 -0.00003733 </force>
4122  </atom>
4123  <atom name="O18_000" species="oxygen">
4124    <position> -6.54271689 -4.02398179 10.31578555 </position>
4125    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4126    <force> 0.00000491 -0.00099939 -0.00000833 </force>
4127  </atom>
4128  <atom name="O18_100" species="oxygen">
4129    <position> 1.30854759 0.51155995 10.31578559 </position>
4130    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4131    <force> 0.00000234 -0.00099922 -0.00000757 </force>
4132  </atom>
4133</atomset>
4134<unit_cell_a_norm> 15.702489 </unit_cell_a_norm>
4135<unit_cell_b_norm> 9.071083 </unit_cell_b_norm>
4136<unit_cell_c_norm> 24.757685 </unit_cell_c_norm>
4137<unit_cell_alpha>  90.000 </unit_cell_alpha>
4138<unit_cell_beta>   90.000 </unit_cell_beta>
4139<unit_cell_gamma>  90.000 </unit_cell_gamma>
4140<unit_cell_volume> 3526.450 </unit_cell_volume>
4141  <econst> -2239.71482542 </econst>
4142  <ekin_ion> 0.00000000 </ekin_ion>
4143  <temp_ion> 0.00000000 </temp_ion>
4144 <stress_tensor unit="GPa">
4145   <sigma_eks_xx>   0.03771234 </sigma_eks_xx>
4146   <sigma_eks_yy>   0.03625344 </sigma_eks_yy>
4147   <sigma_eks_zz>   0.00848564 </sigma_eks_zz>
4148   <sigma_eks_xy>   0.00000001 </sigma_eks_xy>
4149   <sigma_eks_yz>   0.00000047 </sigma_eks_yz>
4150   <sigma_eks_xz>  -0.00539041 </sigma_eks_xz>
4151
4152   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
4153   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
4154   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
4155   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
4156   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
4157   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
4158
4159   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
4160   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
4161   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
4162   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
4163   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
4164   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
4165
4166   <sigma_xx>   0.03771234 </sigma_xx>
4167   <sigma_yy>   0.03625344 </sigma_yy>
4168   <sigma_zz>   0.00848564 </sigma_zz>
4169   <sigma_xy>   0.00000001 </sigma_xy>
4170   <sigma_yz>   0.00000047 </sigma_yz>
4171   <sigma_xz>  -0.00539041 </sigma_xz>
4172 </stress_tensor>
4173  CGCellStepper: alpha = 0.01288462
4174  BOSampleStepper: start scf iteration
4175  total_electronic_charge: 480.00000000
4176  <eigenvalue_sum>  -431.13927691 </eigenvalue_sum>
4177  <eigenvalue_sum>  -431.13927737 </eigenvalue_sum>
4178  <eigenvalue_sum>  -431.13927741 </eigenvalue_sum>
4179  <eigenvalue_sum>  -431.13927742 </eigenvalue_sum>
4180  <eigenvalue_sum>  -431.13927742 </eigenvalue_sum>
4181  <etotal_int>   -2239.71482636 </etotal_int>
4182  BOSampleStepper: end scf iteration
4183  BOSampleStepper: start scf iteration
4184  total_electronic_charge: 480.00000000
4185  <eigenvalue_sum>  -431.13583598 </eigenvalue_sum>
4186  <eigenvalue_sum>  -431.13583600 </eigenvalue_sum>
4187  <etotal_int>   -2239.71482616 </etotal_int>
4188  BOSampleStepper: end scf iteration
4189  BOSampleStepper: start scf iteration
4190  total_electronic_charge: 480.00000000
4191 AndersonMixer: theta = -0.42849519
4192  <eigenvalue_sum>  -431.13428857 </eigenvalue_sum>
4193  <eigenvalue_sum>  -431.13428857 </eigenvalue_sum>
4194  <etotal_int>   -2239.71482615 </etotal_int>
4195  BOSampleStepper: end scf iteration
4196  BOSampleStepper: start scf iteration
4197  total_electronic_charge: 480.00000000
4198 AndersonMixer: theta = -0.66640190 0.20782988
4199  <eigenvalue_sum>  -431.13425846 </eigenvalue_sum>
4200  <eigenvalue_sum>  -431.13425846 </eigenvalue_sum>
4201  <etotal_int>   -2239.71482615 </etotal_int>
4202  BOSampleStepper: end scf iteration
4203  BOSampleStepper: start scf iteration
4204  total_electronic_charge: 480.00000000
4205 AndersonMixer: theta = -0.85473122 0.43447176 -0.13711535
4206  <eigenvalue_sum>  -431.13422968 </eigenvalue_sum>
4207  <eigenvalue_sum>  -431.13422968 </eigenvalue_sum>
4208  <etotal_int>   -2239.71482615 </etotal_int>
4209  BOSampleStepper: end scf iteration
4210  <timing name="iteration" min="77.774" max="77.782"/>
4211</iteration>
4212<iteration count="10">
4213  total_electronic_charge: 480.00000000
4214  <ekin>      1122.74599866 </ekin>
4215  <econf>        0.12637592 </econf>
4216  <eps>      -1787.73540686 </eps>
4217  <enl>       -392.24649647 </enl>
4218  <ecoul>     -863.92261554 </ecoul>
4219  <exc>       -318.68268186 </exc>
4220  <esr>         41.96079082 </esr>
4221  <eself>     1117.03838512 </eself>
4222  <ets>          0.00000000 </ets>
4223  <eexf>         0.00000000 </eexf>
4224  <etotal>   -2239.71482615 </etotal>
4225  <epv>          0.00000000 </epv>
4226  <eefield>      0.00000000 </eefield>
4227  <enthalpy> -2239.71482615 </enthalpy>
4228<atomset>
4229<unit_cell
4230    a=" 15.70267458   0.00000000   0.00000000"
4231    b="  0.00000000   9.07123032   0.00000000"
4232    c="  0.00000000   0.00000000  24.75763199" />
4233  <atom name="Al1_000" species="aluminum">
4234    <position> -3.92568127 -2.26780629 8.72160407 </position>
4235    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4236    <force> -0.00007049 0.00003568 -0.00046564 </force>
4237  </atom>
4238  <atom name="Al1_100" species="aluminum">
4239    <position> 3.92567585 2.26780891 8.72160407 </position>
4240    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4241    <force> -0.00007556 0.00003629 -0.00046570 </force>
4242  </atom>
4243  <atom name="Al2_000" species="aluminum">
4244    <position> -3.92567586 -2.26780625 3.65723226 </position>
4245    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4246    <force> 0.00007556 0.00003630 0.00046811 </force>
4247  </atom>
4248  <atom name="Al2_100" species="aluminum">
4249    <position> 3.92568127 2.26780887 3.65723226 </position>
4250    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4251    <force> 0.00007049 0.00003570 0.00046806 </force>
4252  </atom>
4253  <atom name="Al3_000" species="aluminum">
4254    <position> -3.92567585 -2.26780891 -8.72160322 </position>
4255    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4256    <force> 0.00007556 -0.00003631 0.00047873 </force>
4257  </atom>
4258  <atom name="Al3_100" species="aluminum">
4259    <position> 3.92568127 2.26780629 -8.72160322 </position>
4260    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4261    <force> 0.00007049 -0.00003571 0.00047868 </force>
4262  </atom>
4263  <atom name="Al4_000" species="aluminum">
4264    <position> -3.92568127 -2.26780887 -3.65719159 </position>
4265    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4266    <force> -0.00007049 -0.00003568 -0.00046311 </force>
4267  </atom>
4268  <atom name="Al4_100" species="aluminum">
4269    <position> 3.92567585 2.26780625 -3.65719160 </position>
4270    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4271    <force> -0.00007556 -0.00003629 -0.00046316 </force>
4272  </atom>
4273  <atom name="Al5_000" species="aluminum">
4274    <position> -1.30856554 2.26780888 -7.78349713 </position>
4275    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4276    <force> -0.00007139 0.00003577 -0.00046188 </force>
4277  </atom>
4278  <atom name="Al5_100" species="aluminum">
4279    <position> 6.54279166 -2.26780625 -7.78349715 </position>
4280    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4281    <force> -0.00007536 0.00003635 -0.00046206 </force>
4282  </atom>
4283  <atom name="Al6_000" species="aluminum">
4284    <position> -1.30856017 2.26780888 11.90980305 </position>
4285    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4286    <force> 0.00007382 0.00003587 0.00046655 </force>
4287  </atom>
4288  <atom name="Al6_100" species="aluminum">
4289    <position> 6.54279699 -2.26780626 11.90980306 </position>
4290    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4291    <force> 0.00006943 0.00003613 0.00046670 </force>
4292  </atom>
4293  <atom name="Al7_000" species="aluminum">
4294    <position> -1.30856017 2.26780628 -0.46904274 </position>
4295    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4296    <force> 0.00007382 -0.00003587 0.00047361 </force>
4297  </atom>
4298  <atom name="Al7_100" species="aluminum">
4299    <position> 6.54279699 -2.26780890 -0.46904272 </position>
4300    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4301    <force> 0.00006944 -0.00003614 0.00047376 </force>
4302  </atom>
4303  <atom name="Al8_000" species="aluminum">
4304    <position> -1.30856554 2.26780629 4.59531819 </position>
4305    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4306    <force> -0.00007139 -0.00003578 -0.00047223 </force>
4307  </atom>
4308  <atom name="Al8_100" species="aluminum">
4309    <position> 6.54279165 -2.26780891 4.59531818 </position>
4310    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4311    <force> -0.00007536 -0.00003636 -0.00047242 </force>
4312  </atom>
4313  <atom name="Al9_000" species="aluminum">
4314    <position> -6.54279700 2.26780890 0.46911306 </position>
4315    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4316    <force> -0.00006943 0.00003613 -0.00047788 </force>
4317  </atom>
4318  <atom name="Al9_100" species="aluminum">
4319    <position> 1.30856018 -2.26780628 0.46911307 </position>
4320    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4321    <force> -0.00007383 0.00003586 -0.00047772 </force>
4322  </atom>
4323  <atom name="Al10_000" species="aluminum">
4324    <position> -6.54279166 2.26780891 -4.59531741 </position>
4325    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4326    <force> 0.00007536 0.00003638 0.00048403 </force>
4327  </atom>
4328  <atom name="Al10_100" species="aluminum">
4329    <position> 1.30856554 -2.26780629 -4.59531743 </position>
4330    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4331    <force> 0.00007139 0.00003580 0.00048385 </force>
4332  </atom>
4333  <atom name="Al11_000" species="aluminum">
4334    <position> -6.54279166 2.26780625 7.78351811 </position>
4335    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4336    <force> 0.00007536 -0.00003637 0.00047416 </force>
4337  </atom>
4338  <atom name="Al11_100" species="aluminum">
4339    <position> 1.30856554 -2.26780887 7.78351810 </position>
4340    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4341    <force> 0.00007139 -0.00003579 0.00047398 </force>
4342  </atom>
4343  <atom name="Al12_000" species="aluminum">
4344    <position> -6.54279700 2.26780626 12.84792893 </position>
4345    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4346    <force> -0.00006943 -0.00003613 -0.00047984 </force>
4347  </atom>
4348  <atom name="Al12_100" species="aluminum">
4349    <position> 1.30856018 -2.26780888 12.84792894 </position>
4350    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4351    <force> -0.00007383 -0.00003586 -0.00047969 </force>
4352  </atom>
4353  <atom name="O1_000" species="oxygen">
4354    <position> -1.52008805 -0.87813096 6.18941720 </position>
4355    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4356    <force> -0.00103903 -0.00057753 -0.00002436 </force>
4357  </atom>
4358  <atom name="O1_100" species="oxygen">
4359    <position> 6.33126924 3.65748422 6.18941712 </position>
4360    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4361    <force> -0.00104155 -0.00057725 -0.00002551 </force>
4362  </atom>
4363  <atom name="O2_000" species="oxygen">
4364    <position> -6.33126918 -0.87813082 6.18941969 </position>
4365    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4366    <force> 0.00104260 -0.00057543 0.00003535 </force>
4367  </atom>
4368  <atom name="O2_100" species="oxygen">
4369    <position> 1.52008812 3.65748432 6.18941962 </position>
4370    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4371    <force> 0.00104008 -0.00057570 0.00003420 </force>
4372  </atom>
4373  <atom name="O3_000" species="oxygen">
4374    <position> -3.92567879 4.02405899 6.18941843 </position>
4375    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4376    <force> -0.00000090 0.00099629 0.00000536 </force>
4377  </atom>
4378  <atom name="O3_100" species="oxygen">
4379    <position> 3.92567865 -0.51155618 6.18941838 </position>
4380    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4381    <force> -0.00000120 0.00099629 0.00000453 </force>
4382  </atom>
4383  <atom name="O4_000" species="oxygen">
4384    <position> -6.33126927 -3.65748416 -6.18935661 </position>
4385    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4386    <force> 0.00104123 0.00057811 0.00002562 </force>
4387  </atom>
4388  <atom name="O4_100" species="oxygen">
4389    <position> 1.52008803 0.87813102 -6.18935669 </position>
4390    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4391    <force> 0.00103871 0.00057839 0.00002447 </force>
4392  </atom>
4393  <atom name="O5_000" species="oxygen">
4394    <position> -1.52008816 -3.65748437 -6.18935911 </position>
4395    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4396    <force> -0.00104067 0.00057499 -0.00003408 </force>
4397  </atom>
4398  <atom name="O5_100" species="oxygen">
4399    <position> 6.33126913 0.87813077 -6.18935918 </position>
4400    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4401    <force> -0.00104319 0.00057472 -0.00003523 </force>
4402  </atom>
4403  <atom name="O6_000" species="oxygen">
4404    <position> -3.92567859 0.51155617 -6.18935786 </position>
4405    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4406    <force> 0.00000214 -0.00099644 -0.00000429 </force>
4407  </atom>
4408  <atom name="O6_100" species="oxygen">
4409    <position> 3.92567885 -4.02405900 -6.18935792 </position>
4410    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4411    <force> 0.00000184 -0.00099644 -0.00000511 </force>
4412  </atom>
4413  <atom name="O7_000" species="oxygen">
4414    <position> 1.09702776 3.65748415 -10.31566399 </position>
4415    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4416    <force> -0.00103886 -0.00057836 -0.00002293 </force>
4417  </atom>
4418  <atom name="O7_100" species="oxygen">
4419    <position> -6.75429965 -0.87813100 -10.31566407 </position>
4420    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4421    <force> -0.00104178 -0.00057808 -0.00002413 </force>
4422  </atom>
4423  <atom name="O8_000" species="oxygen">
4424    <position> -3.71414346 3.65748430 -10.31566157 </position>
4425    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4426    <force> 0.00104021 -0.00057598 0.00003563 </force>
4427  </atom>
4428  <atom name="O8_100" species="oxygen">
4429    <position> 4.13720401 -0.87813086 -10.31566153 </position>
4430    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4431    <force> 0.00104158 -0.00057596 0.00003627 </force>
4432  </atom>
4433  <atom name="O9_000" species="oxygen">
4434    <position> -1.30856297 -0.51155611 -10.31566279 </position>
4435    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4436    <force> -0.00000046 0.00099733 0.00000613 </force>
4437  </atom>
4438  <atom name="O9_100" species="oxygen">
4439    <position> 6.54279432 4.02405907 -10.31566274 </position>
4440    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4441    <force> -0.00000304 0.00099750 0.00000689 </force>
4442  </atom>
4443  <atom name="O10_000" species="oxygen">
4444    <position> -3.71414346 0.87813084 2.06315439 </position>
4445    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4446    <force> 0.00104012 0.00057567 0.00003495 </force>
4447  </atom>
4448  <atom name="O10_100" species="oxygen">
4449    <position> 4.13720401 -3.65748433 2.06315443 </position>
4450    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4451    <force> 0.00104149 0.00057564 0.00003559 </force>
4452  </atom>
4453  <atom name="O11_000" species="oxygen">
4454    <position> 1.09702778 0.87813102 2.06315197 </position>
4455    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4456    <force> -0.00103853 0.00057844 -0.00002361 </force>
4457  </atom>
4458  <atom name="O11_100" species="oxygen">
4459    <position> -6.75429963 -3.65748416 2.06315189 </position>
4460    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4461    <force> -0.00104146 0.00057816 -0.00002480 </force>
4462  </atom>
4463  <atom name="O12_000" species="oxygen">
4464    <position> -1.30856298 -4.02405904 2.06315317 </position>
4465    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4466    <force> -0.00000069 -0.00099709 0.00000545 </force>
4467  </atom>
4468  <atom name="O12_100" species="oxygen">
4469    <position> 6.54279430 0.51155611 2.06315322 </position>
4470    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4471    <force> -0.00000327 -0.00099726 0.00000621 </force>
4472  </atom>
4473  <atom name="O13_000" species="oxygen">
4474    <position> -4.13720404 3.65748444 -2.06305379 </position>
4475    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4476    <force> -0.00104201 -0.00057391 -0.00003870 </force>
4477  </atom>
4478  <atom name="O13_100" species="oxygen">
4479    <position> 3.71414343 -0.87813072 -2.06305375 </position>
4480    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4481    <force> -0.00104064 -0.00057393 -0.00003807 </force>
4482  </atom>
4483  <atom name="O14_000" species="oxygen">
4484    <position> 6.75429955 3.65748407 -2.06305125 </position>
4485    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4486    <force> 0.00104024 -0.00057949 0.00002169 </force>
4487  </atom>
4488  <atom name="O14_100" species="oxygen">
4489    <position> -1.09702785 -0.87813111 -2.06305133 </position>
4490    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4491    <force> 0.00103731 -0.00057977 0.00002049 </force>
4492  </atom>
4493  <atom name="O15_000" species="oxygen">
4494    <position> -6.54279419 -0.51155614 -2.06305256 </position>
4495    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4496    <force> 0.00000509 0.00099685 -0.00000911 </force>
4497  </atom>
4498  <atom name="O15_100" species="oxygen">
4499    <position> 1.30856311 4.02405901 -2.06305251 </position>
4500    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4501    <force> 0.00000251 0.00099668 -0.00000835 </force>
4502  </atom>
4503  <atom name="O16_000" species="oxygen">
4504    <position> 6.75429952 0.87813106 10.31576480 </position>
4505    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4506    <force> 0.00103986 0.00057904 0.00002238 </force>
4507  </atom>
4508  <atom name="O16_100" species="oxygen">
4509    <position> -1.09702788 -3.65748408 10.31576472 </position>
4510    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4511    <force> 0.00103693 0.00057932 0.00002118 </force>
4512  </atom>
4513  <atom name="O17_000" species="oxygen">
4514    <position> -4.13720400 0.87813071 10.31576226 </position>
4515    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4516    <force> -0.00104143 0.00057381 -0.00003801 </force>
4517  </atom>
4518  <atom name="O17_100" species="oxygen">
4519    <position> 3.71414346 -3.65748445 10.31576230 </position>
4520    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4521    <force> -0.00104006 0.00057383 -0.00003737 </force>
4522  </atom>
4523  <atom name="O18_000" species="oxygen">
4524    <position> -6.54279420 -4.02405899 10.31576349 </position>
4525    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4526    <force> 0.00000489 -0.00099630 -0.00000842 </force>
4527  </atom>
4528  <atom name="O18_100" species="oxygen">
4529    <position> 1.30856309 0.51155619 10.31576354 </position>
4530    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
4531    <force> 0.00000231 -0.00099612 -0.00000766 </force>
4532  </atom>
4533</atomset>
4534<unit_cell_a_norm> 15.702675 </unit_cell_a_norm>
4535<unit_cell_b_norm> 9.071230 </unit_cell_b_norm>
4536<unit_cell_c_norm> 24.757632 </unit_cell_c_norm>
4537<unit_cell_alpha>  90.000 </unit_cell_alpha>
4538<unit_cell_beta>   90.000 </unit_cell_beta>
4539<unit_cell_gamma>  90.000 </unit_cell_gamma>
4540<unit_cell_volume> 3526.541 </unit_cell_volume>
4541  <econst> -2239.71482615 </econst>
4542  <ekin_ion> 0.00000000 </ekin_ion>
4543  <temp_ion> 0.00000000 </temp_ion>
4544 <stress_tensor unit="GPa">
4545   <sigma_eks_xx>   0.03039663 </sigma_eks_xx>
4546   <sigma_eks_yy>   0.02755605 </sigma_eks_yy>
4547   <sigma_eks_zz>   0.00744353 </sigma_eks_zz>
4548   <sigma_eks_xy>   0.00000001 </sigma_eks_xy>
4549   <sigma_eks_yz>   0.00000048 </sigma_eks_yz>
4550   <sigma_eks_xz>  -0.00546917 </sigma_eks_xz>
4551
4552   <sigma_kin_xx>   0.00000000 </sigma_kin_xx>
4553   <sigma_kin_yy>   0.00000000 </sigma_kin_yy>
4554   <sigma_kin_zz>   0.00000000 </sigma_kin_zz>
4555   <sigma_kin_xy>   0.00000000 </sigma_kin_xy>
4556   <sigma_kin_yz>   0.00000000 </sigma_kin_yz>
4557   <sigma_kin_xz>   0.00000000 </sigma_kin_xz>
4558
4559   <sigma_ext_xx>   0.00000000 </sigma_ext_xx>
4560   <sigma_ext_yy>   0.00000000 </sigma_ext_yy>
4561   <sigma_ext_zz>   0.00000000 </sigma_ext_zz>
4562   <sigma_ext_xy>   0.00000000 </sigma_ext_xy>
4563   <sigma_ext_yz>   0.00000000 </sigma_ext_yz>
4564   <sigma_ext_xz>   0.00000000 </sigma_ext_xz>
4565
4566   <sigma_xx>   0.03039663 </sigma_xx>
4567   <sigma_yy>   0.02755605 </sigma_yy>
4568   <sigma_zz>   0.00744353 </sigma_zz>
4569   <sigma_xy>   0.00000001 </sigma_xy>
4570   <sigma_yz>   0.00000048 </sigma_yz>
4571   <sigma_xz>  -0.00546917 </sigma_xz>
4572 </stress_tensor>
4573  CGCellStepper: alpha = 0.02705771
4574  BOSampleStepper: start scf iteration
4575  total_electronic_charge: 480.00000000
4576  <eigenvalue_sum>  -431.13680222 </eigenvalue_sum>
4577  <eigenvalue_sum>  -431.13680279 </eigenvalue_sum>
4578  <eigenvalue_sum>  -431.13680283 </eigenvalue_sum>
4579  <eigenvalue_sum>  -431.13680284 </eigenvalue_sum>
4580  <eigenvalue_sum>  -431.13680285 </eigenvalue_sum>
4581  <etotal_int>   -2239.71482718 </etotal_int>
4582  BOSampleStepper: end scf iteration
4583  BOSampleStepper: start scf iteration
4584  total_electronic_charge: 480.00000000
4585  <eigenvalue_sum>  -431.13306277 </eigenvalue_sum>
4586  <eigenvalue_sum>  -431.13306280 </eigenvalue_sum>
4587  <etotal_int>   -2239.71482694 </etotal_int>
4588  BOSampleStepper: end scf iteration
4589  BOSampleStepper: start scf iteration
4590  total_electronic_charge: 480.00000000
4591 AndersonMixer: theta = -0.43906412
4592  <eigenvalue_sum>  -431.13135121 </eigenvalue_sum>
4593  <eigenvalue_sum>  -431.13135122 </eigenvalue_sum>
4594  <etotal_int>   -2239.71482692 </etotal_int>
4595  BOSampleStepper: end scf iteration
4596  BOSampleStepper: start scf iteration
4597  total_electronic_charge: 480.00000000
4598 AndersonMixer: theta = -0.65931343 0.20923061
4599  <eigenvalue_sum>  -431.13132435 </eigenvalue_sum>
4600  <eigenvalue_sum>  -431.13132435 </eigenvalue_sum>
4601  <etotal_int>   -2239.71482692 </etotal_int>
4602  BOSampleStepper: end scf iteration
4603  BOSampleStepper: start scf iteration
4604  total_electronic_charge: 480.00000000
4605 AndersonMixer: theta = -0.67959769 0.34303356 -0.10967186
4606  <eigenvalue_sum>  -431.13129875 </eigenvalue_sum>
4607  <eigenvalue_sum>  -431.13129875 </eigenvalue_sum>
4608  <etotal_int>   -2239.71482692 </etotal_int>
4609  BOSampleStepper: end scf iteration
4610  <timing name="iteration" min="78.692" max="78.702"/>
4611</iteration>
4612<timing name="charge" min="43.481" max="44.300"/>
4613<timing name="energy" min="208.307" max="210.576"/>
4614<timing name="jd_blocks" min="480.719" max="483.333"/>
4615<timing name="jd_compute_z" min="74.101" max="76.416"/>
4616<timing name="jd_gemm" min="81.237" max="139.745"/>
4617<timing name="jd_getsub" min="16.199" max="74.663"/>
4618<timing name="jd_heev" min="324.391" max="325.090"/>
4619<timing name="jd_hz" min="198.769" max="200.524"/>
4620<timing name="jd_residual" min="44.143" max="46.149"/>
4621<timing name="update_vhxc" min="1.727" max="1.758"/>
4622<timing name="wf_update" min="803.412" max="805.483"/>
4623<timing name="ekin" min="1.437" max="5.034"/>
4624<timing name="exc" min="1.584" max="1.616"/>
4625<timing name="hpsi" min="309.801" max="310.438"/>
4626<timing name="nonlocal" min="95.271" max="95.378"/>
4627<timing name="charge_compute" min="42.099" max="42.857"/>
4628<timing name="charge_integral" min="0.026" max="0.056"/>
4629<timing name="charge_rowsum" min="1.192" max="1.222"/>
4630<timing name="charge_vft" min="0.130" max="0.195"/>
4631[qbox] <cmd>save relax.xml </cmd>
4632 SampleWriter: write time: 22.389 s
4633 SampleWriter: file size: 2093310918
4634 SampleWriter: aggregate write rate: 89.17 MB/s
4635[qbox]  End of command stream
4636<real_time> 1114.73 </real_time>
4637<end_time> 2017-02-08T01:18:01Z </end_time>
4638</fpmd:simulation>