1
2     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:19
3
4     This program is part of the open-source Quantum ESPRESSO suite
5     for quantum simulation of materials; please cite
6         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
7          URL http://www.quantum-espresso.org",
8     in publications or presentations arising from this work. More details at
9     http://www.quantum-espresso.org/quote
10
11     Serial version
12     Reading input from paw-vcbfgs.in
13
14     Current dimensions of program PWSCF are:
15     Max number of different atomic species (ntypx) = 10
16     Max number of k-points (npk) =  40000
17     Max angular momentum in pseudopotentials (lmaxx) =  3
18               file Ge.pbe-kjpaw.UPF: wavefunction(s)  4S renormalized
19
20     G-vector sticks info
21     --------------------
22     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
23     Sum         313     313    109                 3839     3839     749
24
25
26
27     bravais-lattice index     =            0
28     lattice parameter (alat)  =       7.7324  a.u.
29     unit-cell volume          =     326.9062 (a.u.)^3
30     number of atoms/cell      =            2
31     number of atomic types    =            1
32     number of electrons       =         8.00
33     number of Kohn-Sham states=            8
34     kinetic-energy cutoff     =      20.0000  Ry
35     charge density cutoff     =      80.0000  Ry
36     convergence threshold     =      1.0E-06
37     mixing beta               =       0.7000
38     number of iterations used =            8  plain     mixing
39     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
40     nstep                     =           50
41
42
43     celldm(1)=   7.732372  celldm(2)=   0.000000  celldm(3)=   0.000000
44     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
45
46     crystal axes: (cart. coord. in units of alat)
47               a(1) = (   0.000000   0.707107   0.707107 )
48               a(2) = (   0.707107   0.000000   0.707107 )
49               a(3) = (   0.707107   0.707107   0.000000 )
50
51     reciprocal axes: (cart. coord. in units 2 pi/alat)
52               b(1) = ( -0.707107  0.707107  0.707107 )
53               b(2) = (  0.707107 -0.707107  0.707107 )
54               b(3) = (  0.707107  0.707107 -0.707107 )
55
56
57     PseudoPot. # 1 for Ge read from file:
58     /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF
59     MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
60     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
61     Generated using "atomic" code by A. Dal Corso (espresso distribution)
62     Shape of augmentation charge: BESSEL
63     Using radial grid of 1207 points,  4 beta functions with:
64                l(1) =   0
65                l(2) =   0
66                l(3) =   1
67                l(4) =   1
68     Q(r) pseudized with 0 coefficients
69
70
71     atomic species   valence    mass     pseudopotential
72        Ge             4.00    72.61000     Ge( 1.00)
73
74     48 Sym. Ops., with inversion, found (24 have fractional translation)
75
76
77
78   Cartesian axes
79
80     site n.     atom                  positions (alat units)
81         1           Ge  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
82         2           Ge  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
83
84     number of k points=    10  Methfessel-Paxton smearing, width (Ry)=  0.0100
85                       cart. coord. in units 2pi/alat
86        k(    1) = (   0.0883883   0.0883883   0.0883883), wk =   0.0625000
87        k(    2) = (   0.2651650   0.2651650  -0.0883883), wk =   0.1875000
88        k(    3) = (  -0.2651650  -0.2651650   0.4419417), wk =   0.1875000
89        k(    4) = (  -0.0883883  -0.0883883   0.2651650), wk =   0.1875000
90        k(    5) = (   0.4419417   0.0883883   0.0883883), wk =   0.1875000
91        k(    6) = (  -0.0883883  -0.4419417   0.6187184), wk =   0.3750000
92        k(    7) = (   0.0883883  -0.2651650   0.4419417), wk =   0.3750000
93        k(    8) = (  -0.6187184   0.0883883   0.0883883), wk =   0.1875000
94        k(    9) = (   0.2651650   0.2651650   0.2651650), wk =   0.0625000
95        k(   10) = (  -0.2651650  -0.2651650   0.7954951), wk =   0.1875000
96
97     Dense  grid:     3839 G-vectors     FFT dimensions: (  24,  24,  24)
98
99     Estimated max dynamical RAM per process >       6.62 MB
100
101     Check: negative/imaginary core charge=   -0.000010    0.000000
102
103     Initial potential from superposition of free atoms
104     Check: negative starting charge=   -0.021245
105
106     starting charge    7.99847, renormalised to    8.00000
107
108     negative rho (up, down):  2.125E-02 0.000E+00
109     Starting wfc are    8 randomized atomic wfcs
110
111     total cpu time spent up to now is        1.3 secs
112
113     per-process dynamical memory:     4.3 Mb
114
115     Self-consistent Calculation
116
117     iteration #  1     ecut=    20.00 Ry     beta= 0.70
118     Davidson diagonalization with overlap
119     ethr =  1.00E-02,  avg # of iterations =  3.0
120
121     Threshold (ethr) on eigenvalues was too large:
122     Diagonalizing with lowered threshold
123
124     Davidson diagonalization with overlap
125     ethr =  3.90E-04,  avg # of iterations =  1.8
126
127     negative rho (up, down):  3.951E-02 0.000E+00
128
129     total cpu time spent up to now is        1.8 secs
130
131     total energy              =    -328.23170489 Ry
132     Harris-Foulkes estimate   =    -328.23757398 Ry
133     estimated scf accuracy    <       0.03036788 Ry
134
135     iteration #  2     ecut=    20.00 Ry     beta= 0.70
136     Davidson diagonalization with overlap
137     ethr =  3.80E-04,  avg # of iterations =  1.0
138
139     negative rho (up, down):  4.622E-02 0.000E+00
140
141     total cpu time spent up to now is        2.1 secs
142
143     total energy              =    -328.23221901 Ry
144     Harris-Foulkes estimate   =    -328.23239412 Ry
145     estimated scf accuracy    <       0.00179906 Ry
146
147     iteration #  3     ecut=    20.00 Ry     beta= 0.70
148     Davidson diagonalization with overlap
149     ethr =  2.25E-05,  avg # of iterations =  1.9
150
151     negative rho (up, down):  4.583E-02 0.000E+00
152
153     total cpu time spent up to now is        2.4 secs
154
155     total energy              =    -328.23228606 Ry
156     Harris-Foulkes estimate   =    -328.23228284 Ry
157     estimated scf accuracy    <       0.00001149 Ry
158
159     iteration #  4     ecut=    20.00 Ry     beta= 0.70
160     Davidson diagonalization with overlap
161     ethr =  1.44E-07,  avg # of iterations =  3.0
162
163     negative rho (up, down):  4.519E-02 0.000E+00
164
165     total cpu time spent up to now is        2.7 secs
166
167     End of self-consistent calculation
168
169          k = 0.0884 0.0884 0.0884 (   513 PWs)   bands (ev):
170
171    -6.8762   2.7542   4.9215   4.9215   6.0125   8.2132   8.2132   8.5858
172
173          k = 0.2652 0.2652-0.0884 (   501 PWs)   bands (ev):
174
175    -5.9805  -0.2092   2.8444   4.3685   6.6694   8.9758   9.1526  10.7856
176
177          k =-0.2652-0.2652 0.4419 (   492 PWs)   bands (ev):
178
179    -5.0472  -2.0032   2.7175   3.6023   6.4777   8.7824   9.6777  12.3240
180
181          k =-0.0884-0.0884 0.2652 (   498 PWs)   bands (ev):
182
183    -6.4115   1.0178   3.8036   3.9041   7.0577   7.6964   9.7151  10.0130
184
185          k = 0.4419 0.0884 0.0884 (   490 PWs)   bands (ev):
186
187    -5.5029  -0.7997   2.5791   3.0188   6.5570   7.8588  10.8642  11.5350
188
189          k =-0.0884-0.4419 0.6187 (   494 PWs)   bands (ev):
190
191    -4.1071  -2.6352   1.3966   2.3769   7.5093   9.3290  10.2822  12.0931
192
193          k = 0.0884-0.2652 0.4419 (   494 PWs)   bands (ev):
194
195    -5.1637  -1.4673   1.9259   3.2883   7.5389   8.6175  10.1160  11.2503
196
197          k =-0.6187 0.0884 0.0884 (   486 PWs)   bands (ev):
198
199    -4.2034  -2.5746   1.9318   2.5450   6.2053   7.2026  12.8217  13.2751
200
201          k = 0.2652 0.2652 0.2652 (   492 PWs)   bands (ev):
202
203    -5.6244  -1.2493   4.0527   4.0527   5.3610   9.0089   9.0089  12.4683
204
205          k =-0.2652-0.2652 0.7955 (   495 PWs)   bands (ev):
206
207    -4.6005  -2.1914   1.3709   3.3003   6.8247  10.0928  10.8039  11.8078
208
209     the Fermi energy is     5.0366 ev
210
211!    total energy              =    -328.23229381 Ry
212     Harris-Foulkes estimate   =    -328.23229390 Ry
213     estimated scf accuracy    <       0.00000063 Ry
214
215     total all-electron energy =     -8395.997053 Ry
216
217     The total energy is the sum of the following terms:
218
219     one-electron contribution =       4.98589730 Ry
220     hartree contribution      =       1.21038135 Ry
221     xc contribution           =     -32.27010673 Ry
222     ewald contribution        =     -15.76351071 Ry
223     one-center paw contrib.   =    -286.39499538 Ry
224     smearing contrib. (-TS)   =       0.00004036 Ry
225
226     convergence has been achieved in   4 iterations
227
228     negative rho (up, down):  4.519E-02 0.000E+00
229
230     Forces acting on atoms (cartesian axes, Ry/au):
231
232     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
233     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
234
235     Total force =     0.000000     Total SCF correction =     0.000000
236
237
238     Computing stress (Cartesian axis) and pressure
239
240
241     negative rho (up, down):  4.519E-02 0.000E+00
242          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.77
243  -0.00000524   0.00000000   0.00000000         -0.77      0.00      0.00
244  -0.00000000  -0.00000524   0.00000000         -0.00     -0.77      0.00
245  -0.00000000   0.00000000  -0.00000524         -0.00      0.00     -0.77
246
247
248     BFGS Geometry Optimization
249
250     number of scf cycles    =   1
251     number of bfgs steps    =   0
252
253     enthalpy new            =    -328.2322938106 Ry
254
255     new trust radius        =       0.0004736136 bohr
256     new conv_thr            =       0.0000010000 Ry
257
258     new unit-cell volume =    326.77779 a.u.^3 (    48.42347 Ang^3 )
259     density =      4.97989 g/cm^3
260
261CELL_PARAMETERS (angstrom)
262  -0.000000000   2.892956989   2.892956989
263   2.892956989   0.000000000   2.892956989
264   2.892956989   2.892956989   0.000000000
265
266ATOMIC_POSITIONS (crystal)
267Ge       0.000000000   0.000000000   0.000000000
268Ge       0.250000000   0.250000000   0.250000000
269
270
271
272     Writing output data file pwscf.save
273     Check: negative starting charge=   -0.021245
274     NEW-OLD atomic charge density approx. for the potential
275
276     Check: negative/imaginary core charge=   -0.000010    0.000000
277     Check: negative starting charge=   -0.021243
278
279     negative rho (up, down):  4.518E-02 0.000E+00
280     extrapolated charge    7.99686, renormalised to    8.00000
281
282     total cpu time spent up to now is        4.5 secs
283
284     per-process dynamical memory:     6.9 Mb
285
286     Self-consistent Calculation
287
288     iteration #  1     ecut=    20.00 Ry     beta= 0.70
289     Davidson diagonalization with overlap
290     ethr =  1.00E-06,  avg # of iterations =  2.0
291
292     Threshold (ethr) on eigenvalues was too large:
293     Diagonalizing with lowered threshold
294
295     Davidson diagonalization with overlap
296     ethr =  6.05E-11,  avg # of iterations =  2.0
297
298     negative rho (up, down):  4.520E-02 0.000E+00
299
300     total cpu time spent up to now is        5.0 secs
301
302     End of self-consistent calculation
303
304          k = 0.0884 0.0884 0.0884 (   513 PWs)   bands (ev):
305
306    -6.8737   2.7601   4.9263   4.9263   6.0195   8.2189   8.2189   8.5925
307
308          k = 0.2652 0.2652-0.0884 (   501 PWs)   bands (ev):
309
310    -5.9777  -0.2045   2.8487   4.3731   6.6762   8.9816   9.1590  10.7932
311
312          k =-0.2652-0.2652 0.4420 (   492 PWs)   bands (ev):
313
314    -5.0440  -1.9993   2.7219   3.6066   6.4843   8.7885   9.6837  12.3319
315
316          k =-0.0884-0.0884 0.2652 (   498 PWs)   bands (ev):
317
318    -6.4088   1.0231   3.8082   3.9085   7.0642   7.7028   9.7214  10.0198
319
320          k = 0.4420 0.0884 0.0884 (   490 PWs)   bands (ev):
321
322    -5.5000  -0.7950   2.5832   3.0229   6.5629   7.8653  10.8713  11.5419
323
324          k =-0.0884-0.4420 0.6188 (   494 PWs)   bands (ev):
325
326    -4.1036  -2.6312   1.4003   2.3808   7.5156   9.3359  10.2891  12.1007
327
328          k = 0.0884-0.2652 0.4420 (   494 PWs)   bands (ev):
329
330    -5.1606  -1.4630   1.9299   3.2925   7.5456   8.6238  10.1228  11.2573
331
332          k =-0.6188 0.0884 0.0884 (   486 PWs)   bands (ev):
333
334    -4.2000  -2.5705   1.9356   2.5489   6.2112   7.2087  12.8299  13.2828
335
336          k = 0.2652 0.2652 0.2652 (   492 PWs)   bands (ev):
337
338    -5.6215  -1.2452   4.0572   4.0572   5.3679   9.0146   9.0146  12.4766
339
340          k =-0.2652-0.2652 0.7956 (   495 PWs)   bands (ev):
341
342    -4.5971  -2.1873   1.3747   3.3045   6.8309  10.1001  10.8104  11.8156
343
344     the Fermi energy is     5.0414 ev
345
346!    total energy              =    -328.23229451 Ry
347     Harris-Foulkes estimate   =    -328.23039182 Ry
348     estimated scf accuracy    <          4.9E-09 Ry
349
350     total all-electron energy =     -8395.997053 Ry
351
352     The total energy is the sum of the following terms:
353
354     one-electron contribution =       4.98876100 Ry
355     hartree contribution      =       1.21013938 Ry
356     xc contribution           =     -32.27054208 Ry
357     ewald contribution        =     -15.76557558 Ry
358     one-center paw contrib.   =    -286.39511735 Ry
359     smearing contrib. (-TS)   =       0.00004012 Ry
360
361     convergence has been achieved in   1 iterations
362
363     negative rho (up, down):  4.520E-02 0.000E+00
364
365     Forces acting on atoms (cartesian axes, Ry/au):
366
367     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
368     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
369
370     Total force =     0.000000     Total SCF correction =     0.000000
371
372
373     Computing stress (Cartesian axis) and pressure
374
375
376     negative rho (up, down):  4.520E-02 0.000E+00
377          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.49
378  -0.00000330   0.00000000   0.00000000         -0.49      0.00      0.00
379   0.00000000  -0.00000330   0.00000000          0.00     -0.49      0.00
380   0.00000000   0.00000000  -0.00000330          0.00      0.00     -0.49
381
382
383     bfgs converged in   2 scf cycles and   1 bfgs steps
384     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)
385
386     End of BFGS Geometry Optimization
387
388     Final enthalpy =    -328.2322945116 Ry
389Begin final coordinates
390     new unit-cell volume =    326.77779 a.u.^3 (    48.42347 Ang^3 )
391     density =      4.97989 g/cm^3
392
393CELL_PARAMETERS (angstrom)
394  -0.000000000   2.892956989   2.892956989
395   2.892956989   0.000000000   2.892956989
396   2.892956989   2.892956989   0.000000000
397
398ATOMIC_POSITIONS (crystal)
399Ge       0.000000000   0.000000000   0.000000000
400Ge       0.250000000   0.250000000   0.250000000
401End final coordinates
402
403
404
405     A final scf calculation at the relaxed structure.
406     The G-vectors are recalculated for the final unit cell
407     Results may differ from those at the preceding step.
408
409     G-vector sticks info
410     --------------------
411     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
412     Sum         313     313    109                 3839     3839     749
413
414
415
416     bravais-lattice index     =            0
417     lattice parameter (alat)  =       7.7324  a.u.
418     unit-cell volume          =     326.7778 (a.u.)^3
419     number of atoms/cell      =            2
420     number of atomic types    =            1
421     number of electrons       =         8.00
422     number of Kohn-Sham states=            8
423     kinetic-energy cutoff     =      20.0000  Ry
424     charge density cutoff     =      80.0000  Ry
425     convergence threshold     =      1.0E-06
426     mixing beta               =       0.7000
427     number of iterations used =            8  plain     mixing
428     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
429
430     celldm(1)=   7.732372  celldm(2)=   0.000000  celldm(3)=   0.000000
431     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
432
433     crystal axes: (cart. coord. in units of alat)
434               a(1) = (  -0.000000   0.707014   0.707014 )
435               a(2) = (   0.707014   0.000000   0.707014 )
436               a(3) = (   0.707014   0.707014   0.000000 )
437
438     reciprocal axes: (cart. coord. in units 2 pi/alat)
439               b(1) = ( -0.707199  0.707199  0.707199 )
440               b(2) = (  0.707199 -0.707199  0.707199 )
441               b(3) = (  0.707199  0.707199 -0.707199 )
442
443
444     PseudoPot. # 1 for Ge read from file:
445     /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF
446     MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
447     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
448     Generated using "atomic" code by A. Dal Corso (espresso distribution)
449     Shape of augmentation charge: BESSEL
450     Using radial grid of 1207 points,  4 beta functions with:
451                l(1) =   0
452                l(2) =   0
453                l(3) =   1
454                l(4) =   1
455     Q(r) pseudized with 0 coefficients
456
457
458     atomic species   valence    mass     pseudopotential
459        Ge             4.00    72.61000     Ge( 1.00)
460
461     48 Sym. Ops., with inversion, found (24 have fractional translation)
462
463
464
465   Cartesian axes
466
467     site n.     atom                  positions (alat units)
468         1           Ge  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
469         2           Ge  tau(   2) = (   0.3535071   0.3535071   0.3535071  )
470
471     number of k points=    10  Methfessel-Paxton smearing, width (Ry)=  0.0100
472                       cart. coord. in units 2pi/alat
473        k(    1) = (   0.0883999   0.0883999   0.0883999), wk =   0.0625000
474        k(    2) = (   0.2651998   0.2651998  -0.0883999), wk =   0.1875000
475        k(    3) = (  -0.2651998  -0.2651998   0.4419996), wk =   0.1875000
476        k(    4) = (  -0.0883999  -0.0883999   0.2651998), wk =   0.1875000
477        k(    5) = (   0.4419996   0.0883999   0.0883999), wk =   0.1875000
478        k(    6) = (  -0.0883999  -0.4419996   0.6187995), wk =   0.3750000
479        k(    7) = (   0.0883999  -0.2651998   0.4419996), wk =   0.3750000
480        k(    8) = (  -0.6187995   0.0883999   0.0883999), wk =   0.1875000
481        k(    9) = (   0.2651998   0.2651998   0.2651998), wk =   0.0625000
482        k(   10) = (  -0.2651998  -0.2651998   0.7955993), wk =   0.1875000
483
484     Dense  grid:     3839 G-vectors     FFT dimensions: (  24,  24,  24)
485
486     Estimated max dynamical RAM per process >       6.65 MB
487
488     Check: negative/imaginary core charge=   -0.000010    0.000000
489
490     Initial potential from superposition of free atoms
491     Check: negative starting charge=   -0.021243
492
493     starting charge    7.99847, renormalised to    8.00000
494
495     negative rho (up, down):  2.125E-02 0.000E+00
496     Starting wfc are    8 randomized atomic wfcs
497
498     Writing output data file pwscf.save
499
500     total cpu time spent up to now is        6.9 secs
501
502     per-process dynamical memory:     8.1 Mb
503
504     Self-consistent Calculation
505
506     iteration #  1     ecut=    20.00 Ry     beta= 0.70
507     Davidson diagonalization with overlap
508     ethr =  1.00E-06,  avg # of iterations =  8.9
509
510     negative rho (up, down):  3.927E-02 0.000E+00
511
512     total cpu time spent up to now is        7.4 secs
513
514     total energy              =    -328.23169771 Ry
515     Harris-Foulkes estimate   =    -328.23808677 Ry
516     estimated scf accuracy    <       0.03099255 Ry
517
518     iteration #  2     ecut=    20.00 Ry     beta= 0.70
519     Davidson diagonalization with overlap
520     ethr =  3.87E-04,  avg # of iterations =  1.0
521
522     negative rho (up, down):  4.600E-02 0.000E+00
523
524     total cpu time spent up to now is        7.7 secs
525
526     total energy              =    -328.23222929 Ry
527     Harris-Foulkes estimate   =    -328.23242147 Ry
528     estimated scf accuracy    <       0.00171376 Ry
529
530     iteration #  3     ecut=    20.00 Ry     beta= 0.70
531     Davidson diagonalization with overlap
532     ethr =  2.14E-05,  avg # of iterations =  1.0
533
534     negative rho (up, down):  4.583E-02 0.000E+00
535
536     total cpu time spent up to now is        8.0 secs
537
538     total energy              =    -328.23228817 Ry
539     Harris-Foulkes estimate   =    -328.23228322 Ry
540     estimated scf accuracy    <       0.00001342 Ry
541
542     iteration #  4     ecut=    20.00 Ry     beta= 0.70
543     Davidson diagonalization with overlap
544     ethr =  1.68E-07,  avg # of iterations =  2.3
545
546     negative rho (up, down):  4.522E-02 0.000E+00
547
548     total cpu time spent up to now is        8.3 secs
549
550     End of self-consistent calculation
551
552          k = 0.0884 0.0884 0.0884 (   513 PWs)   bands (ev):
553
554    -6.8748   2.7592   4.9255   4.9255   6.0183   8.2177   8.2177   8.5910
555
556          k = 0.2652 0.2652-0.0884 (   501 PWs)   bands (ev):
557
558    -5.9787  -0.2055   2.8475   4.3723   6.6749   8.9804   9.1573  10.7912
559
560          k =-0.2652-0.2652 0.4420 (   492 PWs)   bands (ev):
561
562    -5.0449  -2.0004   2.7207   3.6057   6.4828   8.7867   9.6824  12.3296
563
564          k =-0.0884-0.0884 0.2652 (   498 PWs)   bands (ev):
565
566    -6.4098   1.0222   3.8072   3.9076   7.0627   7.7015   9.7203  10.0182
567
568          k = 0.4420 0.0884 0.0884 (   490 PWs)   bands (ev):
569
570    -5.5009  -0.7959   2.5820   3.0219   6.5608   7.8636  10.8696  11.5408
571
572          k =-0.0884-0.4420 0.6188 (   494 PWs)   bands (ev):
573
574    -4.1045  -2.6320   1.3989   2.3796   7.5137   9.3343  10.2870  12.0991
575
576          k = 0.0884-0.2652 0.4420 (   494 PWs)   bands (ev):
577
578    -5.1615  -1.4639   1.9285   3.2915   7.5442   8.6221  10.1207  11.2559
579
580          k =-0.6188 0.0884 0.0884 (   486 PWs)   bands (ev):
581
582    -4.2009  -2.5714   1.9343   2.5479   6.2089   7.2067  12.8283  13.2817
583
584          k = 0.2652 0.2652 0.2652 (   492 PWs)   bands (ev):
585
586    -5.6224  -1.2463   4.0563   4.0563   5.3662   9.0133   9.0133  12.4736
587
588          k =-0.2652-0.2652 0.7956 (   495 PWs)   bands (ev):
589
590    -4.5980  -2.1883   1.3732   3.3035   6.8291  10.0984  10.8092  11.8139
591
592     the Fermi energy is     5.0406 ev
593
594!    total energy              =    -328.23229450 Ry
595     Harris-Foulkes estimate   =    -328.23229453 Ry
596     estimated scf accuracy    <       0.00000054 Ry
597
598     total all-electron energy =     -8395.997053 Ry
599
600     The total energy is the sum of the following terms:
601
602     one-electron contribution =       4.98883334 Ry
603     hartree contribution      =       1.20999621 Ry
604     xc contribution           =     -32.27046829 Ry
605     ewald contribution        =     -15.76557558 Ry
606     one-center paw contrib.   =    -286.39512037 Ry
607     smearing contrib. (-TS)   =       0.00004021 Ry
608
609     convergence has been achieved in   4 iterations
610
611     negative rho (up, down):  4.522E-02 0.000E+00
612
613     Forces acting on atoms (cartesian axes, Ry/au):
614
615     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
616     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
617
618     Total force =     0.000000     Total SCF correction =     0.000000
619
620
621     Computing stress (Cartesian axis) and pressure
622
623
624     negative rho (up, down):  4.522E-02 0.000E+00
625          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.52
626  -0.00000356   0.00000000   0.00000000         -0.52      0.00      0.00
627   0.00000000  -0.00000356   0.00000000          0.00     -0.52      0.00
628   0.00000000   0.00000000  -0.00000356          0.00      0.00     -0.52
629
630
631     Writing output data file pwscf.save
632
633     init_run     :      1.86s CPU      1.87s WALL (       2 calls)
634     electrons    :      3.25s CPU      3.32s WALL (       3 calls)
635     update_pot   :      0.60s CPU      0.60s WALL (       1 calls)
636     forces       :      0.68s CPU      0.68s WALL (       3 calls)
637     stress       :      1.36s CPU      1.36s WALL (       3 calls)
638
639     Called by init_run:
640     wfcinit      :      0.09s CPU      0.10s WALL (       2 calls)
641     potinit      :      0.43s CPU      0.44s WALL (       2 calls)
642
643     Called by electrons:
644     c_bands      :      1.41s CPU      1.42s WALL (      11 calls)
645     sum_band     :      0.32s CPU      0.31s WALL (      11 calls)
646     v_of_rho     :      0.15s CPU      0.14s WALL (      12 calls)
647     newd         :      0.04s CPU      0.04s WALL (      12 calls)
648     PAW_pot      :      1.97s CPU      1.98s WALL (      13 calls)
649     mix_rho      :      0.00s CPU      0.00s WALL (      11 calls)
650
651     Called by c_bands:
652     init_us_2    :      0.04s CPU      0.05s WALL (     310 calls)
653     cegterg      :      1.38s CPU      1.38s WALL (     110 calls)
654
655     Called by sum_band:
656     sum_band:bec :      0.00s CPU      0.00s WALL (     120 calls)
657     addusdens    :      0.04s CPU      0.04s WALL (      11 calls)
658
659     Called by *egterg:
660     h_psi        :      1.23s CPU      1.20s WALL (     409 calls)
661     s_psi        :      0.03s CPU      0.04s WALL (     409 calls)
662     g_psi        :      0.01s CPU      0.01s WALL (     279 calls)
663     cdiaghg      :      0.05s CPU      0.06s WALL (     359 calls)
664
665     Called by h_psi:
666     h_psi:pot    :      1.23s CPU      1.20s WALL (     409 calls)
667     h_psi:calbec :      0.05s CPU      0.05s WALL (     409 calls)
668     vloc_psi     :      1.12s CPU      1.11s WALL (     409 calls)
669     add_vuspsi   :      0.05s CPU      0.04s WALL (     409 calls)
670
671     General routines
672     calbec       :      0.09s CPU      0.09s WALL (     679 calls)
673     fft          :      0.09s CPU      0.07s WALL (     235 calls)
674     fftw         :      1.18s CPU      1.19s WALL (    6098 calls)
675
676
677     PWSCF        :     8.43s CPU         8.52s WALL
678
679
680   This run was terminated on:  10:13:28  12Jul2017
681
682=------------------------------------------------------------------------------=
683   JOB DONE.
684=------------------------------------------------------------------------------=
685