AlanineDipeptide: gs.r

File gs.r, 42.8 KB (added by fgygi, at 2016-10-24T20:54:16Z)

Qbox output file for the ground state calculation

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> a70bad7e-9a2b-11e6-87e8-002590a1b3a0 </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> c38.local </nodename>
25<start_time> 2016-10-24T20:51:35Z </start_time>
26<mpi_processes count="64">
27<process id="0"> c38.local </process>
28<process id="1"> c38.local </process>
29<process id="2"> c38.local </process>
30<process id="3"> c38.local </process>
31<process id="4"> c38.local </process>
32<process id="5"> c38.local </process>
33<process id="6"> c38.local </process>
34<process id="7"> c38.local </process>
35<process id="8"> c43.local </process>
36<process id="9"> c43.local </process>
37<process id="10"> c43.local </process>
38<process id="11"> c43.local </process>
39<process id="12"> c43.local </process>
40<process id="13"> c43.local </process>
41<process id="14"> c43.local </process>
42<process id="15"> c43.local </process>
43<process id="16"> c28.local </process>
44<process id="17"> c28.local </process>
45<process id="18"> c28.local </process>
46<process id="19"> c28.local </process>
47<process id="20"> c28.local </process>
48<process id="21"> c28.local </process>
49<process id="22"> c28.local </process>
50<process id="23"> c28.local </process>
51<process id="24"> c23.local </process>
52<process id="25"> c23.local </process>
53<process id="26"> c23.local </process>
54<process id="27"> c23.local </process>
55<process id="28"> c23.local </process>
56<process id="29"> c23.local </process>
57<process id="30"> c23.local </process>
58<process id="31"> c23.local </process>
59<process id="32"> c39.local </process>
60<process id="33"> c39.local </process>
61<process id="34"> c39.local </process>
62<process id="35"> c39.local </process>
63<process id="36"> c39.local </process>
64<process id="37"> c39.local </process>
65<process id="38"> c39.local </process>
66<process id="39"> c39.local </process>
67<process id="40"> c44.local </process>
68<process id="41"> c44.local </process>
69<process id="42"> c44.local </process>
70<process id="43"> c44.local </process>
71<process id="44"> c44.local </process>
72<process id="45"> c44.local </process>
73<process id="46"> c44.local </process>
74<process id="47"> c44.local </process>
75<process id="48"> c25.local </process>
76<process id="49"> c25.local </process>
77<process id="50"> c25.local </process>
78<process id="51"> c25.local </process>
79<process id="52"> c25.local </process>
80<process id="53"> c25.local </process>
81<process id="54"> c25.local </process>
82<process id="55"> c25.local </process>
83<process id="56"> c02.local </process>
84<process id="57"> c02.local </process>
85<process id="58"> c02.local </process>
86<process id="59"> c02.local </process>
87<process id="60"> c02.local </process>
88<process id="61"> c02.local </process>
89<process id="62"> c02.local </process>
90<process id="63"> c02.local </process>
91</mpi_processes>
92[qbox] <cmd>ala2.i</cmd>
93[qbox][ala2.i] <cmd># Ala2</cmd>
94[qbox][ala2.i] <cmd>set cell 25 0 0  0 25 0  0 0 25</cmd>
95<unit_cell
96    a="25.00000000  0.00000000   0.00000000  "
97    b="0.00000000   25.00000000  0.00000000  "
98    c="0.00000000   0.00000000   25.00000000 " />
99[qbox][ala2.i] <cmd>species carbon    C_ONCV_PBE-1.0.xml</cmd>
100  SpeciesCmd: defining species carbon as C_ONCV_PBE-1.0.xml
101
102 species carbon:
103<species name="carbon">
104 <description>
105
106
107 This pseudopotential file has been produced using the code
108 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
109 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
110 The code is available through a link at URL www.mat-simresearch.com.
111 Documentation with the package provides a full discription of the
112 input data below.
113
114
115 While it is not required under the terms of the GNU GPL, it is
116 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
117 in any publication using these pseudopotentials.
118
119
120 Copyright 2015 The Regents of the University of California
121 
122 This work is licensed under the Creative Commons Attribution-ShareAlike
123 4.0 International License. To view a copy of this license, visit
124 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
125 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
126 
127 This pseudopotential is part of the Schlipf-Gygi norm-conserving
128 pseudopotential library. Its construction parameters were tuned to
129 reproduce materials of a training set with very high accuracy and
130 should be suitable as a general purpose pseudopotential to treat a
131 variety of different compounds. For details of the construction and
132 testing of the pseudopotential please refer to:
133 
134 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
135 http://dx.doi.org/10.1016/j.cpc.2015.05.011
136 
137 We kindly ask that you include this reference in all publications
138 associated to this pseudopotential.
139
140
141Input file for PP generation:
142
143# ATOM AND REFERENCE CONFIGURATION
144# atsym  z    nc    nv    iexc   psfile
145  C  6.00     1     2     4      fpmd
146#
147#   n    l    f        energy (Ha)
148    1    0    2.00
149    2    0    2.00
150    2    1    2.00
151#
152# PSEUDOPOTENTIAL AND OPTIMIZATION
153# lmax
154    1
155#
156#   l,   rc,     ep,   ncon, nbas, qcut
157    0   1.42330  -0.50533    5    8   6.97628
158    1   1.38975  -0.19424    5    8   8.59046
159#
160# LOCAL POTENTIAL
161# lloc, lpopt,  rc(5),   dvloc0
162    4    5   0.82223      0.00000
163#
164# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
165# l, nproj, debl
166    0    2   1.09624
167    1    2   1.27170
168#
169# MODEL CORE CHARGE
170# icmod, fcfact
171    0   0.00000
172#
173# LOG DERIVATIVE ANALYSIS
174# epsh1, epsh2, depsh
175   -5.00    3.00    0.02
176#
177# OUTPUT GRID
178# rlmax, drl
179    6.00    0.01
180#
181# TEST CONFIGURATIONS
182# ncnf
183    0
184# nvcnf
185#   n    l    f
186 </description>
187 <symbol>C</symbol>
188 <atomic_number>6</atomic_number>
189 <mass>12.01099968</mass>
190 <norm_conserving_semilocal_pseudopotential>
191 <valence_charge>4</valence_charge>
192 <mesh_spacing>0.01000000</mesh_spacing>
193 </norm_conserving_semilocal_pseudopotential>
194</species>
195 SLPP semilocal potential
196 rcps_ =   1.50000000
197[qbox][ala2.i] <cmd>species nitrogen  N_ONCV_PBE-1.0.xml</cmd>
198  SpeciesCmd: defining species nitrogen as N_ONCV_PBE-1.0.xml
199
200 species nitrogen:
201<species name="nitrogen">
202 <description>
203
204
205 This pseudopotential file has been produced using the code
206 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
207 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
208 The code is available through a link at URL www.mat-simresearch.com.
209 Documentation with the package provides a full discription of the
210 input data below.
211
212
213 While it is not required under the terms of the GNU GPL, it is
214 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
215 in any publication using these pseudopotentials.
216
217
218 Copyright 2015 The Regents of the University of California
219 
220 This work is licensed under the Creative Commons Attribution-ShareAlike
221 4.0 International License. To view a copy of this license, visit
222 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
223 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
224 
225 This pseudopotential is part of the Schlipf-Gygi norm-conserving
226 pseudopotential library. Its construction parameters were tuned to
227 reproduce materials of a training set with very high accuracy and
228 should be suitable as a general purpose pseudopotential to treat a
229 variety of different compounds. For details of the construction and
230 testing of the pseudopotential please refer to:
231 
232 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
233 http://dx.doi.org/10.1016/j.cpc.2015.05.011
234 
235 We kindly ask that you include this reference in all publications
236 associated to this pseudopotential.
237
238
239Input file for PP generation:
240
241# ATOM AND REFERENCE CONFIGURATION
242# atsym  z    nc    nv    iexc   psfile
243  N  7.00     1     2     4      fpmd
244#
245#   n    l    f        energy (Ha)
246    1    0    2.00
247    2    0    2.00
248    2    1    3.00
249#
250# PSEUDOPOTENTIAL AND OPTIMIZATION
251# lmax
252    1
253#
254#   l,   rc,     ep,   ncon, nbas, qcut
255    0   1.60510  -0.68291    5    8   8.23432
256    1   1.51217  -0.26055    5    8   9.22597
257#
258# LOCAL POTENTIAL
259# lloc, lpopt,  rc(5),   dvloc0
260    4    5   1.10894      0.00000
261#
262# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
263# l, nproj, debl
264    0    2   2.24547
265    1    2   2.62189
266#
267# MODEL CORE CHARGE
268# icmod, fcfact
269    0   0.00000
270#
271# LOG DERIVATIVE ANALYSIS
272# epsh1, epsh2, depsh
273   -5.00    3.00    0.02
274#
275# OUTPUT GRID
276# rlmax, drl
277    6.00    0.01
278#
279# TEST CONFIGURATIONS
280# ncnf
281    0
282# nvcnf
283#   n    l    f
284 </description>
285 <symbol>N</symbol>
286 <atomic_number>7</atomic_number>
287 <mass>14.00699997</mass>
288 <norm_conserving_semilocal_pseudopotential>
289 <valence_charge>5</valence_charge>
290 <mesh_spacing>0.01000000</mesh_spacing>
291 </norm_conserving_semilocal_pseudopotential>
292</species>
293 SLPP semilocal potential
294 rcps_ =   1.50000000
295[qbox][ala2.i] <cmd>species oxygen    O_ONCV_PBE-1.0.xml</cmd>
296  SpeciesCmd: defining species oxygen as O_ONCV_PBE-1.0.xml
297
298 species oxygen:
299<species name="oxygen">
300 <description>
301
302
303 This pseudopotential file has been produced using the code
304 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
305 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
306 The code is available through a link at URL www.mat-simresearch.com.
307 Documentation with the package provides a full discription of the
308 input data below.
309
310
311 While it is not required under the terms of the GNU GPL, it is
312 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
313 in any publication using these pseudopotentials.
314
315
316 Copyright 2015 The Regents of the University of California
317 
318 This work is licensed under the Creative Commons Attribution-ShareAlike
319 4.0 International License. To view a copy of this license, visit
320 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
321 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
322 
323 This pseudopotential is part of the Schlipf-Gygi norm-conserving
324 pseudopotential library. Its construction parameters were tuned to
325 reproduce materials of a training set with very high accuracy and
326 should be suitable as a general purpose pseudopotential to treat a
327 variety of different compounds. For details of the construction and
328 testing of the pseudopotential please refer to:
329 
330 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
331 http://dx.doi.org/10.1016/j.cpc.2015.05.011
332 
333 We kindly ask that you include this reference in all publications
334 associated to this pseudopotential.
335
336
337Input file for PP generation:
338
339# ATOM AND REFERENCE CONFIGURATION
340# atsym  z    nc    nv    iexc   psfile
341  O  8.00     1     2     4      fpmd
342#
343#   n    l    f        energy (Ha)
344    1    0    2.00
345    2    0    2.00
346    2    1    4.00
347#
348# PSEUDOPOTENTIAL AND OPTIMIZATION
349# lmax
350    1
351#
352#   l,   rc,     ep,   ncon, nbas, qcut
353    0   1.29195  -0.88057    5    8   8.98916
354    1   1.47310  -0.33187    5    8   9.14990
355#
356# LOCAL POTENTIAL
357# lloc, lpopt,  rc(5),   dvloc0
358    4    5   0.90330      0.00000
359#
360# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
361# l, nproj, debl
362    0    2   1.51851
363    1    2   1.53631
364#
365# MODEL CORE CHARGE
366# icmod, fcfact
367    0   0.00000
368#
369# LOG DERIVATIVE ANALYSIS
370# epsh1, epsh2, depsh
371   -5.00    3.00    0.02
372#
373# OUTPUT GRID
374# rlmax, drl
375    6.00    0.01
376#
377# TEST CONFIGURATIONS
378# ncnf
379    0
380# nvcnf
381#   n    l    f
382 </description>
383 <symbol>O</symbol>
384 <atomic_number>8</atomic_number>
385 <mass>15.99899960</mass>
386 <norm_conserving_semilocal_pseudopotential>
387 <valence_charge>6</valence_charge>
388 <mesh_spacing>0.01000000</mesh_spacing>
389 </norm_conserving_semilocal_pseudopotential>
390</species>
391 SLPP semilocal potential
392 rcps_ =   1.50000000
393[qbox][ala2.i] <cmd>species hydrogen  H_ONCV_PBE-1.0.xml</cmd>
394  SpeciesCmd: defining species hydrogen as H_ONCV_PBE-1.0.xml
395
396 species hydrogen:
397<species name="hydrogen">
398 <description>
399
400
401 This pseudopotential file has been produced using the code
402 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
403 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
404 The code is available through a link at URL www.mat-simresearch.com.
405 Documentation with the package provides a full discription of the
406 input data below.
407
408
409 While it is not required under the terms of the GNU GPL, it is
410 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
411 in any publication using these pseudopotentials.
412
413
414 Copyright 2015 The Regents of the University of California
415 
416 This work is licensed under the Creative Commons Attribution-ShareAlike
417 4.0 International License. To view a copy of this license, visit
418 http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
419 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
420 
421 This pseudopotential is part of the Schlipf-Gygi norm-conserving
422 pseudopotential library. Its construction parameters were tuned to
423 reproduce materials of a training set with very high accuracy and
424 should be suitable as a general purpose pseudopotential to treat a
425 variety of different compounds. For details of the construction and
426 testing of the pseudopotential please refer to:
427 
428 M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
429 http://dx.doi.org/10.1016/j.cpc.2015.05.011
430 
431 We kindly ask that you include this reference in all publications
432 associated to this pseudopotential.
433
434
435Input file for PP generation:
436
437# ATOM AND REFERENCE CONFIGURATION
438# atsym  z    nc    nv    iexc   psfile
439  H  1.00     0     1     4      fpmd
440#
441#   n    l    f        energy (Ha)
442    1    0    1.00
443#
444# PSEUDOPOTENTIAL AND OPTIMIZATION
445# lmax
446    0
447#
448#   l,   rc,     ep,   ncon, nbas, qcut
449    0   1.13748  -0.23860    5    8   9.72141
450#
451# LOCAL POTENTIAL
452# lloc, lpopt,  rc(5),   dvloc0
453    4    5   0.49352      0.00000
454#
455# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
456# l, nproj, debl
457    0    2   1.27464
458#
459# MODEL CORE CHARGE
460# icmod, fcfact
461    0   0.00000
462#
463# LOG DERIVATIVE ANALYSIS
464# epsh1, epsh2, depsh
465   -5.00    3.00    0.02
466#
467# OUTPUT GRID
468# rlmax, drl
469    6.00    0.01
470#
471# TEST CONFIGURATIONS
472# ncnf
473    0
474# nvcnf
475#   n    l    f
476 </description>
477 <symbol>H</symbol>
478 <atomic_number>1</atomic_number>
479 <mass>1.00800002</mass>
480 <norm_conserving_semilocal_pseudopotential>
481 <valence_charge>1</valence_charge>
482 <mesh_spacing>0.01000000</mesh_spacing>
483 </norm_conserving_semilocal_pseudopotential>
484</species>
485 SLPP semilocal potential
486 rcps_ =   1.50000000
487[qbox][ala2.i] <cmd>atom C1 carbon    -6.579400    -3.078900     0.423100</cmd>
488[qbox][ala2.i] <cmd>atom C2 carbon    -4.511500    -1.253100    -0.225200</cmd>
489[qbox][ala2.i] <cmd>atom H1 hydrogen  -8.413100    -2.443100    -0.377900</cmd>
490[qbox][ala2.i] <cmd>atom H2 hydrogen  -6.765500    -3.219500     2.507900</cmd>
491[qbox][ala2.i] <cmd>atom H3 hydrogen  -6.120300    -4.970600    -0.359000</cmd>
492[qbox][ala2.i] <cmd>atom O1 oxygen    -5.005800     0.613000    -1.495200</cmd>
493[qbox][ala2.i] <cmd>atom N1 nitrogen  -2.104100    -1.704800     0.574900</cmd>
494[qbox][ala2.i] <cmd>atom C3 carbon     0.000000     0.000000     0.000000</cmd>
495[qbox][ala2.i] <cmd>atom H4 hydrogen  -1.779900    -3.342200     1.579200</cmd>
496[qbox][ala2.i] <cmd>atom C4 carbon    -0.381900     2.556000     1.339600</cmd>
497[qbox][ala2.i] <cmd>atom H5 hydrogen  -2.167500     3.479100     0.756300</cmd>
498[qbox][ala2.i] <cmd>atom H6 hydrogen   1.166700     3.891900     0.879600</cmd>
499[qbox][ala2.i] <cmd>atom H7 hydrogen  -0.430800     2.277300     3.420300</cmd>
500[qbox][ala2.i] <cmd>atom C5 carbon     2.546000    -1.110900     0.778300</cmd>
501[qbox][ala2.i] <cmd>atom H8 hydrogen   0.070900     0.285900    -2.081500</cmd>
502[qbox][ala2.i] <cmd>atom O2 oxygen     2.640700    -3.138700     1.886300</cmd>
503[qbox][ala2.i] <cmd>atom N2 nitrogen   4.721200     0.150600     0.206800</cmd>
504[qbox][ala2.i] <cmd>atom C6 carbon     7.208000    -0.783700     0.879500</cmd>
505[qbox][ala2.i] <cmd>atom H9 hydrogen   4.620700     1.839000    -0.758500</cmd>
506[qbox][ala2.i] <cmd>atom H10 hydrogen  7.139400    -2.611600     1.907100</cmd>
507[qbox][ala2.i] <cmd>atom H11 hydrogen  8.167200     0.623300     2.104200</cmd>
508[qbox][ala2.i] <cmd>atom H12 hydrogen  8.342700    -1.050000    -0.864300</cmd>
509[qbox][ala2.i]  End of command stream
510[qbox] <cmd>set ecut 60</cmd>
511[qbox] <cmd>set xc PBE</cmd>
512[qbox] <cmd>set wf_dyn PSDA</cmd>
513[qbox] <cmd>set scf_tol 1.e-8</cmd>
514[qbox] <cmd>run -atomic_density 0 30 10 </cmd>
515  EnergyFunctional: np0v,np1v,np2v: 128 128 128
516  EnergyFunctional: vft->np012(): 2097152
517<wavefunction ecut="30.00000000" nspin="1" nel="58" nempty="0">
518<cell a="25.000000 0.000000 0.000000"
519      b="0.000000 25.000000 0.000000"
520      c="0.000000 0.000000 25.000000"/>
521 reciprocal lattice vectors
522 0.251327 0.000000 0.000000
523 0.000000 0.251327 0.000000
524 0.000000 0.000000 0.251327
525<refcell a="0.000000 0.000000 0.000000"
526         b="0.000000 0.000000 0.000000"
527         c="0.000000 0.000000 0.000000"/>
528<grid nx="64" ny="64" nz="64"/>
529 kpoint: 0.000000 0.000000 0.000000 weight: 1.000000
530<slater_determinant kpoint="0.000000 0.000000 0.000000" size="29">
531 sdcontext: 32x2
532 basis size: 61233
533 c dimensions: 62240x29   (1945x15 blocks)
534 <density_matrix form="diagonal" size="29">
535 </density_matrix>
536</slater_determinant>
537</wavefunction>
538<iteration count="1">
539  BOSampleStepper: start scf iteration
540  <eigenvalue_sum>  0.819602 </eigenvalue_sum>
541  <eigenvalue_sum>  -3.498417 </eigenvalue_sum>
542  Anderson extrapolation: theta=-0.722836 (-0.722836)
543  <eigenvalue_sum>  -5.879960 </eigenvalue_sum>
544  Anderson extrapolation: theta=-0.436517 (-0.436517)
545  <eigenvalue_sum>  -10.205443 </eigenvalue_sum>
546  Anderson extrapolation: theta=-0.612435 (-0.612435)
547  <eigenvalue_sum>  -14.327732 </eigenvalue_sum>
548  Anderson extrapolation: theta=-0.436676 (-0.436676)
549  <eigenvalue_sum>  -17.379642 </eigenvalue_sum>
550  Anderson extrapolation: theta=-0.540627 (-0.540627)
551  <eigenvalue_sum>  -19.261675 </eigenvalue_sum>
552  Anderson extrapolation: theta=-0.434057 (-0.434057)
553  <eigenvalue_sum>  -22.418164 </eigenvalue_sum>
554  Anderson extrapolation: theta=-0.455609 (-0.455609)
555  <eigenvalue_sum>  -25.700670 </eigenvalue_sum>
556  Anderson extrapolation: theta=-0.506622 (-0.506622)
557  <eigenvalue_sum>  -26.774099 </eigenvalue_sum>
558  Anderson extrapolation: theta=-0.402743 (-0.402743)
559  <etotal_int>     -63.02071936 </etotal_int>
560  BOSampleStepper: end scf iteration
561  BOSampleStepper: start scf iteration
562  total_electronic_charge: 57.98772109
563  <eigenvalue_sum>  -31.18287882 </eigenvalue_sum>
564  <eigenvalue_sum>  -34.63113496 </eigenvalue_sum>
565  Anderson extrapolation: theta=-0.55054698 (-0.55054698)
566  <eigenvalue_sum>  -37.16518520 </eigenvalue_sum>
567  Anderson extrapolation: theta=-0.07496744 (-0.07496744)
568  <eigenvalue_sum>  -40.30428981 </eigenvalue_sum>
569  Anderson extrapolation: theta=-0.34413470 (-0.34413470)
570  <eigenvalue_sum>  -42.28956355 </eigenvalue_sum>
571  Anderson extrapolation: theta=-0.12558673 (-0.12558673)
572  <eigenvalue_sum>  -44.56430688 </eigenvalue_sum>
573  Anderson extrapolation: theta=0.03713366 (0.03713366)
574  <eigenvalue_sum>  -46.69347418 </eigenvalue_sum>
575  Anderson extrapolation: theta=0.03814571 (0.03814571)
576  <eigenvalue_sum>  -48.49769670 </eigenvalue_sum>
577  Anderson extrapolation: theta=0.16849856 (0.16849856)
578  <eigenvalue_sum>  -50.17195753 </eigenvalue_sum>
579  Anderson extrapolation: theta=0.40997253 (0.40997253)
580  <eigenvalue_sum>  -51.68251598 </eigenvalue_sum>
581  Anderson extrapolation: theta=0.44823008 (0.44823008)
582  <etotal_int>    -107.49531680 </etotal_int>
583  BOSampleStepper: end scf iteration
584  BOSampleStepper: start scf iteration
585  total_electronic_charge: 58.00000000
586 AndersonMixer: theta = 0.77275854
587  <eigenvalue_sum>  -48.98685457 </eigenvalue_sum>
588  <eigenvalue_sum>  -49.28634530 </eigenvalue_sum>
589  Anderson extrapolation: theta=1.93537784 (1.93537784)
590  <eigenvalue_sum>  -49.86624181 </eigenvalue_sum>
591  Anderson extrapolation: theta=0.39463708 (0.39463708)
592  <eigenvalue_sum>  -50.09479250 </eigenvalue_sum>
593  Anderson extrapolation: theta=0.69687470 (0.69687470)
594  <eigenvalue_sum>  -50.25962465 </eigenvalue_sum>
595  Anderson extrapolation: theta=0.74228897 (0.74228897)
596  <eigenvalue_sum>  -50.37618684 </eigenvalue_sum>
597  Anderson extrapolation: theta=0.79975754 (0.79975754)
598  <eigenvalue_sum>  -50.45341691 </eigenvalue_sum>
599  Anderson extrapolation: theta=0.57011788 (0.57011788)
600  <eigenvalue_sum>  -50.49247248 </eigenvalue_sum>
601  Anderson extrapolation: theta=0.65095030 (0.65095030)
602  <eigenvalue_sum>  -50.51858678 </eigenvalue_sum>
603  Anderson extrapolation: theta=0.62039768 (0.62039768)
604  <eigenvalue_sum>  -50.53813638 </eigenvalue_sum>
605  Anderson extrapolation: theta=0.76235958 (0.76235958)
606  <etotal_int>    -108.86611523 </etotal_int>
607  BOSampleStepper: end scf iteration
608  BOSampleStepper: start scf iteration
609  total_electronic_charge: 58.00000000
610 AndersonMixer: theta = 0.64177138 0.75524072
611  <eigenvalue_sum>  -52.17610606 </eigenvalue_sum>
612  <eigenvalue_sum>  -52.18869510 </eigenvalue_sum>
613  Anderson extrapolation: theta=1.55615635 (1.55615635)
614  <eigenvalue_sum>  -52.21354160 </eigenvalue_sum>
615  Anderson extrapolation: theta=0.44459655 (0.44459655)
616  <eigenvalue_sum>  -52.23098077 </eigenvalue_sum>
617  Anderson extrapolation: theta=1.87688218 (1.87688218)
618  <eigenvalue_sum>  -52.26669809 </eigenvalue_sum>
619  Anderson extrapolation: theta=1.01440523 (1.01440523)
620  <eigenvalue_sum>  -52.30190813 </eigenvalue_sum>
621  Anderson extrapolation: theta=1.21957772 (1.21957772)
622  <eigenvalue_sum>  -52.33719179 </eigenvalue_sum>
623  Anderson extrapolation: theta=0.68281480 (0.68281480)
624  <eigenvalue_sum>  -52.35552261 </eigenvalue_sum>
625  Anderson extrapolation: theta=0.74661485 (0.74661485)
626  <eigenvalue_sum>  -52.36619512 </eigenvalue_sum>
627  Anderson extrapolation: theta=0.70995264 (0.70995264)
628  <eigenvalue_sum>  -52.37252141 </eigenvalue_sum>
629  Anderson extrapolation: theta=0.77770173 (0.77770173)
630  <etotal_int>    -111.06743364 </etotal_int>
631  BOSampleStepper: end scf iteration
632  BOSampleStepper: start scf iteration
633  total_electronic_charge: 58.00000000
634 AndersonMixer: theta = -0.04271419 0.58717063 0.73226246
635  <eigenvalue_sum>  -51.68078847 </eigenvalue_sum>
636  <eigenvalue_sum>  -51.68342192 </eigenvalue_sum>
637  Anderson extrapolation: theta=1.75667027 (1.75667027)
638  <eigenvalue_sum>  -51.68832653 </eigenvalue_sum>
639  Anderson extrapolation: theta=0.38164094 (0.38164094)
640  <eigenvalue_sum>  -51.69098327 </eigenvalue_sum>
641  Anderson extrapolation: theta=1.54781650 (1.54781650)
642  <eigenvalue_sum>  -51.69543814 </eigenvalue_sum>
643  Anderson extrapolation: theta=0.71566464 (0.71566464)
644  <eigenvalue_sum>  -51.69895301 </eigenvalue_sum>
645  Anderson extrapolation: theta=1.43778666 (1.43778666)
646  <eigenvalue_sum>  -51.70385971 </eigenvalue_sum>
647  Anderson extrapolation: theta=0.78322252 (0.78322252)
648  <eigenvalue_sum>  -51.70757412 </eigenvalue_sum>
649  Anderson extrapolation: theta=1.08558627 (1.08558627)
650  <eigenvalue_sum>  -51.71135343 </eigenvalue_sum>
651  Anderson extrapolation: theta=0.70559871 (0.70559871)
652  <eigenvalue_sum>  -51.71398284 </eigenvalue_sum>
653  Anderson extrapolation: theta=0.93962703 (0.93962703)
654  <etotal_int>    -110.48998412 </etotal_int>
655  BOSampleStepper: end scf iteration
656  BOSampleStepper: start scf iteration
657  total_electronic_charge: 58.00000000
658 AndersonMixer: theta = -0.03879246 0.37568188 0.59835725
659  <eigenvalue_sum>  -33.65865066 </eigenvalue_sum>
660  <eigenvalue_sum>  -34.09593018 </eigenvalue_sum>
661  Anderson extrapolation: theta=1.70377252 (1.70377252)
662  <eigenvalue_sum>  -34.66246469 </eigenvalue_sum>
663  Anderson extrapolation: theta=0.19134495 (0.19134495)
664  <eigenvalue_sum>  -34.81050279 </eigenvalue_sum>
665  Anderson extrapolation: theta=1.39631006 (1.39631006)
666  <eigenvalue_sum>  -35.01504426 </eigenvalue_sum>
667  Anderson extrapolation: theta=0.36361836 (0.36361836)
668  <eigenvalue_sum>  -35.11032586 </eigenvalue_sum>
669  Anderson extrapolation: theta=1.21760938 (1.21760938)
670  <eigenvalue_sum>  -35.23073436 </eigenvalue_sum>
671  Anderson extrapolation: theta=0.59739219 (0.59739219)
672  <eigenvalue_sum>  -35.30730094 </eigenvalue_sum>
673  Anderson extrapolation: theta=0.98305318 (0.98305318)
674  <eigenvalue_sum>  -35.38066166 </eigenvalue_sum>
675  Anderson extrapolation: theta=0.65514539 (0.65514539)
676  <eigenvalue_sum>  -35.42925306 </eigenvalue_sum>
677  Anderson extrapolation: theta=0.75065211 (0.75065211)
678  <etotal_int>     -96.79066649 </etotal_int>
679  BOSampleStepper: end scf iteration
680  BOSampleStepper: start scf iteration
681  total_electronic_charge: 58.00000000
682 AndersonMixer: theta = 0.28960223 -0.68777639 0.00255717
683  <eigenvalue_sum>  -24.32714617 </eigenvalue_sum>
684  <eigenvalue_sum>  -24.51726575 </eigenvalue_sum>
685  Anderson extrapolation: theta=1.74191629 (1.74191629)
686  <eigenvalue_sum>  -24.77763577 </eigenvalue_sum>
687  Anderson extrapolation: theta=0.15847012 (0.15847012)
688  <eigenvalue_sum>  -24.84828854 </eigenvalue_sum>
689  Anderson extrapolation: theta=1.03202701 (1.03202701)
690  <eigenvalue_sum>  -24.94584833 </eigenvalue_sum>
691  Anderson extrapolation: theta=0.43579027 (0.43579027)
692  <eigenvalue_sum>  -25.01327394 </eigenvalue_sum>
693  Anderson extrapolation: theta=1.37584120 (1.37584120)
694  <eigenvalue_sum>  -25.11274563 </eigenvalue_sum>
695  Anderson extrapolation: theta=0.77068598 (0.77068598)
696  <eigenvalue_sum>  -25.17920392 </eigenvalue_sum>
697  Anderson extrapolation: theta=0.53005547 (0.53005547)
698  <eigenvalue_sum>  -25.20970310 </eigenvalue_sum>
699  Anderson extrapolation: theta=0.78149299 (0.78149299)
700  <eigenvalue_sum>  -25.22933540 </eigenvalue_sum>
701  Anderson extrapolation: theta=0.73474724 (0.73474724)
702  <etotal_int>     -94.25555670 </etotal_int>
703  BOSampleStepper: end scf iteration
704  BOSampleStepper: start scf iteration
705  total_electronic_charge: 58.00000000
706 AndersonMixer: theta = -0.10741056 -0.23687185 0.31299357
707  <eigenvalue_sum>  -23.65629429 </eigenvalue_sum>
708  <eigenvalue_sum>  -23.67483183 </eigenvalue_sum>
709  Anderson extrapolation: theta=1.85422971 (1.85422971)
710  <eigenvalue_sum>  -23.69967810 </eigenvalue_sum>
711  Anderson extrapolation: theta=0.27626648 (0.27626648)
712  <eigenvalue_sum>  -23.70592069 </eigenvalue_sum>
713  Anderson extrapolation: theta=1.25042280 (1.25042280)
714  <etotal_int>     -93.77904895 </etotal_int>
715  BOSampleStepper: end scf iteration
716  BOSampleStepper: start scf iteration
717  total_electronic_charge: 58.00000000
718 AndersonMixer: theta = -0.43139795 -0.22042738 0.01213373
719  <eigenvalue_sum>  -19.86296407 </eigenvalue_sum>
720  <eigenvalue_sum>  -19.87356938 </eigenvalue_sum>
721  Anderson extrapolation: theta=1.71588910 (1.71588910)
722  <eigenvalue_sum>  -19.88494645 </eigenvalue_sum>
723  Anderson extrapolation: theta=0.19836913 (0.19836913)
724  <eigenvalue_sum>  -19.88694498 </eigenvalue_sum>
725  Anderson extrapolation: theta=1.27379839 (1.27379839)
726  <etotal_int>     -93.35372963 </etotal_int>
727  BOSampleStepper: end scf iteration
728  BOSampleStepper: start scf iteration
729  total_electronic_charge: 58.00000000
730 AndersonMixer: theta = -0.53370633 0.14184378 0.01099536
731  <eigenvalue_sum>  -18.39944200 </eigenvalue_sum>
732  <eigenvalue_sum>  -18.40034081 </eigenvalue_sum>
733  Anderson extrapolation: theta=1.40118591 (1.40118591)
734  <eigenvalue_sum>  -18.40118722 </eigenvalue_sum>
735  Anderson extrapolation: theta=0.27637184 (0.27637184)
736  <eigenvalue_sum>  -18.40139133 </eigenvalue_sum>
737  Anderson extrapolation: theta=1.19086295 (1.19086295)
738  <etotal_int>     -93.23246099 </etotal_int>
739  BOSampleStepper: end scf iteration
740  BOSampleStepper: start scf iteration
741  total_electronic_charge: 58.00000000
742 AndersonMixer: theta = -0.95561034 0.01301191 -0.03822760
743  <eigenvalue_sum>  -16.61222414 </eigenvalue_sum>
744  <eigenvalue_sum>  -16.61325145 </eigenvalue_sum>
745  Anderson extrapolation: theta=1.68571953 (1.68571953)
746  <eigenvalue_sum>  -16.61431847 </eigenvalue_sum>
747  Anderson extrapolation: theta=0.20928459 (0.20928459)
748  <eigenvalue_sum>  -16.61450458 </eigenvalue_sum>
749  Anderson extrapolation: theta=1.26580240 (1.26580240)
750  <etotal_int>     -93.15284804 </etotal_int>
751  BOSampleStepper: end scf iteration
752  BOSampleStepper: start scf iteration
753  total_electronic_charge: 58.00000000
754 AndersonMixer: theta = -0.66930952 -0.01489091 0.07479623
755  <eigenvalue_sum>  -15.83944631 </eigenvalue_sum>
756  <eigenvalue_sum>  -15.83977641 </eigenvalue_sum>
757  Anderson extrapolation: theta=1.60110858 (1.60110858)
758  <etotal_int>     -93.13494167 </etotal_int>
759  BOSampleStepper: end scf iteration
760  BOSampleStepper: start scf iteration
761  total_electronic_charge: 58.00000000
762 AndersonMixer: theta = -0.85440758 -0.33585475 0.17497698
763  <eigenvalue_sum>  -14.95641813 </eigenvalue_sum>
764  <eigenvalue_sum>  -14.95688778 </eigenvalue_sum>
765  Anderson extrapolation: theta=2.09515575 (2.00000000)
766  <etotal_int>     -93.12530640 </etotal_int>
767  BOSampleStepper: end scf iteration
768  BOSampleStepper: start scf iteration
769  total_electronic_charge: 58.00000000
770 AndersonMixer: theta = -0.68111507 -0.03011401 0.10046908
771  <eigenvalue_sum>  -14.62820306 </eigenvalue_sum>
772  <eigenvalue_sum>  -14.62836423 </eigenvalue_sum>
773  Anderson extrapolation: theta=2.32391038 (2.00000000)
774  <eigenvalue_sum>  -14.62861008 </eigenvalue_sum>
775  Anderson extrapolation: theta=0.45032177 (0.45032177)
776  <eigenvalue_sum>  -14.62869170 </eigenvalue_sum>
777  Anderson extrapolation: theta=0.81682202 (0.81682202)
778  <eigenvalue_sum>  -14.62874138 </eigenvalue_sum>
779  Anderson extrapolation: theta=0.44432208 (0.44432208)
780  <eigenvalue_sum>  -14.62876039 </eigenvalue_sum>
781  Anderson extrapolation: theta=0.87731163 (0.87731163)
782  <eigenvalue_sum>  -14.62877436 </eigenvalue_sum>
783  Anderson extrapolation: theta=0.66666850 (0.66666850)
784  <eigenvalue_sum>  -14.62878223 </eigenvalue_sum>
785  Anderson extrapolation: theta=0.91820397 (0.91820397)
786  <etotal_int>     -93.12609295 </etotal_int>
787  BOSampleStepper: end scf iteration
788  BOSampleStepper: start scf iteration
789  total_electronic_charge: 58.00000000
790 AndersonMixer: theta = -0.94328620 -0.00220185 0.07377738
791  <eigenvalue_sum>  -14.54108918 </eigenvalue_sum>
792  <eigenvalue_sum>  -14.54117756 </eigenvalue_sum>
793  Anderson extrapolation: theta=1.28234373 (1.28234373)
794  <etotal_int>     -93.12614971 </etotal_int>
795  BOSampleStepper: end scf iteration
796  BOSampleStepper: start scf iteration
797  total_electronic_charge: 58.00000000
798 AndersonMixer: theta = -0.30525231 -0.51326398 0.10302653
799  <eigenvalue_sum>  -14.39769619 </eigenvalue_sum>
800  <eigenvalue_sum>  -14.39776621 </eigenvalue_sum>
801  Anderson extrapolation: theta=1.56094195 (1.56094195)
802  <eigenvalue_sum>  -14.39783582 </eigenvalue_sum>
803  Anderson extrapolation: theta=0.21318884 (0.21318884)
804  <eigenvalue_sum>  -14.39784948 </eigenvalue_sum>
805  Anderson extrapolation: theta=1.34755624 (1.34755624)
806  <etotal_int>     -93.12758704 </etotal_int>
807  BOSampleStepper: end scf iteration
808  BOSampleStepper: start scf iteration
809  total_electronic_charge: 58.00000000
810 AndersonMixer: theta = -0.60240820 0.43296220 -0.14267510
811  <eigenvalue_sum>  -14.29027284 </eigenvalue_sum>
812  <eigenvalue_sum>  -14.29028962 </eigenvalue_sum>
813  Anderson extrapolation: theta=1.83275323 (1.83275323)
814  <etotal_int>     -93.12756295 </etotal_int>
815  BOSampleStepper: end scf iteration
816  BOSampleStepper: start scf iteration
817  total_electronic_charge: 58.00000000
818 AndersonMixer: theta = -0.52747747 -0.72816062 0.24542448
819  <eigenvalue_sum>  -14.13452008 </eigenvalue_sum>
820  <eigenvalue_sum>  -14.13454720 </eigenvalue_sum>
821  Anderson extrapolation: theta=2.50072859 (2.00000000)
822  <etotal_int>     -93.12818229 </etotal_int>
823  BOSampleStepper: end scf iteration
824  BOSampleStepper: start scf iteration
825  total_electronic_charge: 58.00000000
826 AndersonMixer: theta = -0.65282393 0.34025040 -0.03025249
827  <eigenvalue_sum>  -14.11847686 </eigenvalue_sum>
828  <eigenvalue_sum>  -14.11848069 </eigenvalue_sum>
829  Anderson extrapolation: theta=1.70409381 (1.70409381)
830  <etotal_int>     -93.12848889 </etotal_int>
831  BOSampleStepper: end scf iteration
832  BOSampleStepper: start scf iteration
833  total_electronic_charge: 58.00000000
834 AndersonMixer: theta = -0.74717982 -0.33350920 0.12687489
835  <eigenvalue_sum>  -14.09349105 </eigenvalue_sum>
836  <eigenvalue_sum>  -14.09349443 </eigenvalue_sum>
837  Anderson extrapolation: theta=2.25758391 (2.00000000)
838  <etotal_int>     -93.12890573 </etotal_int>
839  BOSampleStepper: end scf iteration
840  BOSampleStepper: start scf iteration
841  total_electronic_charge: 58.00000000
842 AndersonMixer: theta = -0.69679955 0.24347333 -0.03952883
843  <eigenvalue_sum>  -14.07992904 </eigenvalue_sum>
844  <eigenvalue_sum>  -14.07992972 </eigenvalue_sum>
845  Anderson extrapolation: theta=1.90532405 (1.90532405)
846  <etotal_int>     -93.12913600 </etotal_int>
847  BOSampleStepper: end scf iteration
848  BOSampleStepper: start scf iteration
849  total_electronic_charge: 58.00000000
850 AndersonMixer: theta = -0.65314497 -0.34806700 0.21754427
851  <eigenvalue_sum>  -14.07384641 </eigenvalue_sum>
852  <eigenvalue_sum>  -14.07384692 </eigenvalue_sum>
853  Anderson extrapolation: theta=2.17109955 (2.00000000)
854  <etotal_int>     -93.12932909 </etotal_int>
855  BOSampleStepper: end scf iteration
856  BOSampleStepper: start scf iteration
857  total_electronic_charge: 58.00000000
858 AndersonMixer: theta = -0.58906101 0.03823358 0.02007680
859  <eigenvalue_sum>  -14.07850200 </eigenvalue_sum>
860  <eigenvalue_sum>  -14.07850213 </eigenvalue_sum>
861  Anderson extrapolation: theta=2.07553144 (2.00000000)
862  <etotal_int>     -93.12942040 </etotal_int>
863  BOSampleStepper: end scf iteration
864  BOSampleStepper: start scf iteration
865  total_electronic_charge: 58.00000000
866 AndersonMixer: theta = -0.54004238 -0.40287445 0.23801177
867  <eigenvalue_sum>  -14.08913875 </eigenvalue_sum>
868  <eigenvalue_sum>  -14.08913889 </eigenvalue_sum>
869  Anderson extrapolation: theta=2.30056590 (2.00000000)
870  <etotal_int>     -93.12946811 </etotal_int>
871  BOSampleStepper: end scf iteration
872  BOSampleStepper: start scf iteration
873  total_electronic_charge: 58.00000000
874 AndersonMixer: theta = -0.85104180 -0.39797683 0.18951465
875  <eigenvalue_sum>  -14.10442068 </eigenvalue_sum>
876  <eigenvalue_sum>  -14.10442098 </eigenvalue_sum>
877  Anderson extrapolation: theta=2.30329469 (2.00000000)
878  <etotal_int>     -93.12946919 </etotal_int>
879  BOSampleStepper: end scf iteration
880  BOSampleStepper: start scf iteration
881  total_electronic_charge: 58.00000000
882 AndersonMixer: theta = -0.53032522 -0.34960713 0.26219231
883  <eigenvalue_sum>  -14.11408665 </eigenvalue_sum>
884  <eigenvalue_sum>  -14.11408677 </eigenvalue_sum>
885  Anderson extrapolation: theta=2.74819111 (2.00000000)
886  <etotal_int>     -93.12946000 </etotal_int>
887  BOSampleStepper: end scf iteration
888  BOSampleStepper: start scf iteration
889  total_electronic_charge: 58.00000000
890 AndersonMixer: theta = -0.66650654 -0.43312095 0.24929244
891  <eigenvalue_sum>  -14.12264646 </eigenvalue_sum>
892  <eigenvalue_sum>  -14.12264652 </eigenvalue_sum>
893  Anderson extrapolation: theta=2.28564351 (2.00000000)
894  <etotal_int>     -93.12945190 </etotal_int>
895  BOSampleStepper: end scf iteration
896  BOSampleStepper: start scf iteration
897  total_electronic_charge: 58.00000000
898 AndersonMixer: theta = -0.75333754 -0.13438743 0.15899243
899  <eigenvalue_sum>  -14.12688420 </eigenvalue_sum>
900  <eigenvalue_sum>  -14.12688423 </eigenvalue_sum>
901  Anderson extrapolation: theta=1.51101771 (1.51101771)
902  <etotal_int>     -93.12946040 </etotal_int>
903  BOSampleStepper: end scf iteration
904  BOSampleStepper: start scf iteration
905  total_electronic_charge: 58.00000000
906 AndersonMixer: theta = -0.94796379 -0.08971393 0.11595530
907  <eigenvalue_sum>  -14.12983910 </eigenvalue_sum>
908  <eigenvalue_sum>  -14.12983912 </eigenvalue_sum>
909  Anderson extrapolation: theta=1.72636684 (1.72636684)
910  <etotal_int>     -93.12946773 </etotal_int>
911  BOSampleStepper: end scf iteration
912  BOSampleStepper: start scf iteration
913  total_electronic_charge: 58.00000000
914 AndersonMixer: theta = -0.63986127 0.17737495 -0.00319850
915  <eigenvalue_sum>  -14.13059115 </eigenvalue_sum>
916  <eigenvalue_sum>  -14.13059115 </eigenvalue_sum>
917  Anderson extrapolation: theta=2.28877427 (2.00000000)
918  <etotal_int>     -93.12947131 </etotal_int>
919  BOSampleStepper: end scf iteration
920  total_electronic_charge: 58.00000000
921  <ekin>        68.46888205 </ekin>
922  <econf>        0.00000000 </econf>
923  <eps>        -85.68110630 </eps>
924  <enl>         -2.60213924 </enl>
925  <ecoul>      -46.45867421 </ecoul>
926  <exc>        -26.85643874 </exc>
927  <esr>         10.21901868 </esr>
928  <eself>       61.17114966 </eself>
929  <ets>          0.00000000 </ets>
930  <eexf>         0.00000000 </eexf>
931  <etotal>     -93.12947643 </etotal>
932  <epv>          0.00000000 </epv>
933  <eefield>      0.00000000 </eefield>
934  <enthalpy>   -93.12947643 </enthalpy>
935<atomset>
936<unit_cell
937    a=" 25.00000000   0.00000000   0.00000000"
938    b="  0.00000000  25.00000000   0.00000000"
939    c="  0.00000000   0.00000000  25.00000000" />
940  <atom name="C1" species="carbon">
941    <position> -6.57940000 -3.07890000 0.42310000 </position>
942    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
943    <force> -0.00376205 -0.01491702 0.00906009 </force>
944  </atom>
945  <atom name="C2" species="carbon">
946    <position> -4.51150000 -1.25310000 -0.22520000 </position>
947    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
948    <force> 0.00240397 0.00957982 -0.00869905 </force>
949  </atom>
950  <atom name="C3" species="carbon">
951    <position> 0.00000000 0.00000000 0.00000000 </position>
952    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
953    <force> -0.00582277 0.01320167 -0.00445783 </force>
954  </atom>
955  <atom name="C4" species="carbon">
956    <position> -0.38190000 2.55600000 1.33960000 </position>
957    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
958    <force> -0.00122323 0.01063291 0.00198742 </force>
959  </atom>
960  <atom name="C5" species="carbon">
961    <position> 2.54600000 -1.11090000 0.77830000 </position>
962    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
963    <force> 0.00279629 -0.01305421 0.00166903 </force>
964  </atom>
965  <atom name="C6" species="carbon">
966    <position> 7.20800000 -0.78370000 0.87950000 </position>
967    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
968    <force> 0.01104196 0.00200735 -0.00016691 </force>
969  </atom>
970  <atom name="N1" species="nitrogen">
971    <position> -2.10410000 -1.70480000 0.57490000 </position>
972    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
973    <force> 0.00572797 -0.02027436 0.01136404 </force>
974  </atom>
975  <atom name="N2" species="nitrogen">
976    <position> 4.72120000 0.15060000 0.20680000 </position>
977    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
978    <force> -0.01117016 0.01444122 -0.00929909 </force>
979  </atom>
980  <atom name="O1" species="oxygen">
981    <position> -5.00580000 0.61300000 -1.49520000 </position>
982    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
983    <force> -0.00290777 0.01763641 -0.01193231 </force>
984  </atom>
985  <atom name="O2" species="oxygen">
986    <position> 2.64070000 -3.13870000 1.88630000 </position>
987    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
988    <force> -0.00409698 -0.01489079 0.00940183 </force>
989  </atom>
990  <atom name="H1" species="hydrogen">
991    <position> -8.41310000 -2.44310000 -0.37790000 </position>
992    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
993    <force> 0.01251002 -0.00058565 0.00311615 </force>
994  </atom>
995  <atom name="H2" species="hydrogen">
996    <position> -6.76550000 -3.21950000 2.50790000 </position>
997    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
998    <force> -0.00071761 -0.00374290 -0.00656718 </force>
999  </atom>
1000  <atom name="H3" species="hydrogen">
1001    <position> -6.12030000 -4.97060000 -0.35900000 </position>
1002    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1003    <force> -0.00331808 0.00396354 0.00555178 </force>
1004  </atom>
1005  <atom name="H4" species="hydrogen">
1006    <position> -1.77990000 -3.34220000 1.57920000 </position>
1007    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1008    <force> 0.00786537 0.01197106 -0.00556363 </force>
1009  </atom>
1010  <atom name="H5" species="hydrogen">
1011    <position> -2.16750000 3.47910000 0.75630000 </position>
1012    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1013    <force> 0.00565544 -0.00667555 0.00068129 </force>
1014  </atom>
1015  <atom name="H6" species="hydrogen">
1016    <position> 1.16670000 3.89190000 0.87960000 </position>
1017    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1018    <force> -0.00397256 -0.00451434 0.00263064 </force>
1019  </atom>
1020  <atom name="H7" species="hydrogen">
1021    <position> -0.43080000 2.27730000 3.42030000 </position>
1022    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1023    <force> 0.00162632 0.00083053 -0.00800858 </force>
1024  </atom>
1025  <atom name="H8" species="hydrogen">
1026    <position> 0.07090000 0.28590000 -2.08150000 </position>
1027    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1028    <force> -0.00343605 0.00181890 0.00520580 </force>
1029  </atom>
1030  <atom name="H9" species="hydrogen">
1031    <position> 4.62070000 1.83900000 -0.75850000 </position>
1032    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1033    <force> 0.00068566 -0.01242698 0.00728726 </force>
1034  </atom>
1035  <atom name="H10" species="hydrogen">
1036    <position> 7.13940000 -2.61160000 1.90710000 </position>
1037    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1038    <force> -0.00708084 0.00979551 -0.00606549 </force>
1039  </atom>
1040  <atom name="H11" species="hydrogen">
1041    <position> 8.16720000 0.62330000 2.10420000 </position>
1042    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1043    <force> -0.00060792 -0.00548063 -0.00396197 </force>
1044  </atom>
1045  <atom name="H12" species="hydrogen">
1046    <position> 8.34270000 -1.05000000 -0.86430000 </position>
1047    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
1048    <force> -0.00135564 0.00044734 0.00661826 </force>
1049  </atom>
1050</atomset>
1051<unit_cell_a_norm> 25.000000 </unit_cell_a_norm>
1052<unit_cell_b_norm> 25.000000 </unit_cell_b_norm>
1053<unit_cell_c_norm> 25.000000 </unit_cell_c_norm>
1054<unit_cell_alpha>  90.000 </unit_cell_alpha>
1055<unit_cell_beta>   90.000 </unit_cell_beta>
1056<unit_cell_gamma>  90.000 </unit_cell_gamma>
1057<unit_cell_volume> 15625.000 </unit_cell_volume>
1058  <timing name="iteration" min="23.127" max="23.129"/>
1059</iteration>
1060<timing name="charge" min="1.663" max="1.746"/>
1061<timing name="energy" min="8.979" max="10.059"/>
1062<timing name="ortho_align" min="4.410" max="4.520"/>
1063<timing name="psda_prec" min="0.035" max="0.044"/>
1064<timing name="psda_residual" min="2.196" max="2.242"/>
1065<timing name="psda_update_wf" min="0.043" max="0.055"/>
1066<timing name="update_vhxc" min="3.996" max="4.055"/>
1067<timing name="wf_update" min="6.808" max="6.915"/>
1068<timing name="ekin" min="0.204" max="0.289"/>
1069<timing name="exc" min="3.636" max="3.692"/>
1070<timing name="hpsi" min="5.899" max="6.906"/>
1071<timing name="nonlocal" min="2.849" max="2.868"/>
1072<timing name="charge_compute" min="0.724" max="0.853"/>
1073<timing name="charge_integral" min="0.015" max="0.045"/>
1074<timing name="charge_rowsum" min="0.140" max="0.267"/>
1075<timing name="charge_vft" min="0.281" max="0.297"/>
1076[qbox] <cmd>save gs.xml</cmd>
1077 SampleWriter: write time: 0.889 s
1078 SampleWriter: file size: 82446606
1079 SampleWriter: aggregate write rate: 88.47 MB/s
1080[qbox]  End of command stream
1081<real_time> 27.18 </real_time>
1082<end_time> 2016-10-24T20:52:00Z </end_time>
1083</fpmd:simulation>