1
2     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:51
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-atom_spin_lda.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
19     gamma-point specific algorithms are used
20
21     G-vector sticks info
22     --------------------
23     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
24     Sum        2587    2587    649                86907    86907   10849
25
26
27
28     bravais-lattice index     =            2
29     lattice parameter (alat)  =      25.0000  a.u.
30     unit-cell volume          =    3906.2500 (a.u.)^3
31     number of atoms/cell      =            1
32     number of atomic types    =            1
33     number of electrons       =         6.00
34     number of Kohn-Sham states=            7
35     kinetic-energy cutoff     =      30.0000  Ry
36     charge density cutoff     =     120.0000  Ry
37     convergence threshold     =      1.0E-06
38     mixing beta               =       0.7000
39     number of iterations used =            8  plain     mixing
40     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
41
42     celldm(1)=  25.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
43     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
44
45     crystal axes: (cart. coord. in units of alat)
46               a(1) = (  -0.500000   0.000000   0.500000 )
47               a(2) = (   0.000000   0.500000   0.500000 )
48               a(3) = (  -0.500000   0.500000   0.000000 )
49
50     reciprocal axes: (cart. coord. in units 2 pi/alat)
51               b(1) = ( -1.000000 -1.000000  1.000000 )
52               b(2) = (  1.000000  1.000000  1.000000 )
53               b(3) = ( -1.000000  1.000000 -1.000000 )
54
55
56     PseudoPot. # 1 for  O read from file:
57     /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-kjpaw.UPF
58     MD5 check sum: bb913733245261b4623cea235e432065
59     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
60     Generated using "atomic" code by A. Dal Corso (espresso distribution)
61     Shape of augmentation charge: BESSEL
62     Using radial grid of 1095 points,  4 beta functions with:
63                l(1) =   0
64                l(2) =   0
65                l(3) =   1
66                l(4) =   1
67     Q(r) pseudized with 0 coefficients
68
69
70     atomic species   valence    mass     pseudopotential
71        O              6.00     1.00000      O( 1.00)
72
73     Starting magnetic structure
74     atomic species   magnetization
75        O            0.000
76
77     No symmetry found
78
79
80
81   Cartesian axes
82
83     site n.     atom                  positions (alat units)
84         1           O   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
85
86     number of k points=     1
87                       cart. coord. in units 2pi/alat
88        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
89
90     Dense  grid:    43454 G-vectors     FFT dimensions: (  64,  64,  64)
91
92     Occupations read from input
93
94      Spin-up
95
96        1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000
97
98      Spin-down
99
100        1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000
101
102     Estimated max dynamical RAM per process >      92.56 MB
103     Generating pointlists ...
104     new r_m :   0.2917 (alat units)  7.2920 (a.u.) for type    1
105
106     Initial potential from superposition of free atoms
107     Check: negative starting charge=(component1):   -0.007798
108     Check: negative starting charge=(component2):   -0.007798
109
110     starting charge    6.00000, renormalised to    6.00000
111
112     negative rho (up, down):  7.798E-03 7.798E-03
113     Starting wfc are    4 randomized atomic wfcs +    3 random wfc
114
115     total cpu time spent up to now is        1.5 secs
116
117     per-process dynamical memory:    47.4 Mb
118
119     Self-consistent Calculation
120
121     iteration #  1     ecut=    30.00 Ry     beta= 0.70
122     Davidson diagonalization with overlap
123     ethr =  1.00E-02,  avg # of iterations =  5.5
124
125     negative rho (up, down):  1.217E-02 6.988E-03
126
127     total cpu time spent up to now is        2.6 secs
128
129     total energy              =     -40.22330107 Ry
130     Harris-Foulkes estimate   =     -40.13405336 Ry
131     estimated scf accuracy    <       0.13513313 Ry
132
133     total magnetization       =     2.00 Bohr mag/cell
134     absolute magnetization    =     2.03 Bohr mag/cell
135
136     iteration #  2     ecut=    30.00 Ry     beta= 0.70
137     Davidson diagonalization with overlap
138     ethr =  2.25E-03,  avg # of iterations =  1.0
139
140     negative rho (up, down):  1.308E-02 4.522E-03
141
142     total cpu time spent up to now is        3.4 secs
143
144     total energy              =     -40.23102129 Ry
145     Harris-Foulkes estimate   =     -40.23172131 Ry
146     estimated scf accuracy    <       0.14375333 Ry
147
148     total magnetization       =     2.00 Bohr mag/cell
149     absolute magnetization    =     2.04 Bohr mag/cell
150
151     iteration #  3     ecut=    30.00 Ry     beta= 0.70
152     Davidson diagonalization with overlap
153     ethr =  2.25E-03,  avg # of iterations =  1.0
154
155     negative rho (up, down):  1.504E-02 5.125E-03
156
157     total cpu time spent up to now is        4.2 secs
158
159     total energy              =     -40.24138455 Ry
160     Harris-Foulkes estimate   =     -40.23515297 Ry
161     estimated scf accuracy    <       0.03839796 Ry
162
163     total magnetization       =     2.00 Bohr mag/cell
164     absolute magnetization    =     2.04 Bohr mag/cell
165
166     iteration #  4     ecut=    30.00 Ry     beta= 0.70
167     Davidson diagonalization with overlap
168     ethr =  6.40E-04,  avg # of iterations =  1.0
169
170     negative rho (up, down):  1.510E-02 5.495E-03
171
172     total cpu time spent up to now is        5.0 secs
173
174     total energy              =     -40.24250632 Ry
175     Harris-Foulkes estimate   =     -40.24212684 Ry
176     estimated scf accuracy    <       0.01704120 Ry
177
178     total magnetization       =     2.00 Bohr mag/cell
179     absolute magnetization    =     2.05 Bohr mag/cell
180
181     iteration #  5     ecut=    30.00 Ry     beta= 0.70
182     Davidson diagonalization with overlap
183     ethr =  2.84E-04,  avg # of iterations =  2.5
184
185     negative rho (up, down):  1.524E-02 6.267E-03
186
187     total cpu time spent up to now is        5.8 secs
188
189     total energy              =     -40.24321961 Ry
190     Harris-Foulkes estimate   =     -40.24261693 Ry
191     estimated scf accuracy    <       0.01054675 Ry
192
193     total magnetization       =     2.00 Bohr mag/cell
194     absolute magnetization    =     2.06 Bohr mag/cell
195
196     iteration #  6     ecut=    30.00 Ry     beta= 0.70
197     Davidson diagonalization with overlap
198     ethr =  1.76E-04,  avg # of iterations =  2.5
199
200     negative rho (up, down):  1.526E-02 7.493E-03
201
202     total cpu time spent up to now is        6.7 secs
203
204     total energy              =     -40.24382093 Ry
205     Harris-Foulkes estimate   =     -40.24331320 Ry
206     estimated scf accuracy    <       0.00446889 Ry
207
208     total magnetization       =     2.00 Bohr mag/cell
209     absolute magnetization    =     2.06 Bohr mag/cell
210
211     iteration #  7     ecut=    30.00 Ry     beta= 0.70
212     Davidson diagonalization with overlap
213     ethr =  7.45E-05,  avg # of iterations =  1.0
214
215     negative rho (up, down):  1.527E-02 8.447E-03
216
217     total cpu time spent up to now is        7.5 secs
218
219     total energy              =     -40.24403373 Ry
220     Harris-Foulkes estimate   =     -40.24395186 Ry
221     estimated scf accuracy    <       0.00067133 Ry
222
223     total magnetization       =     2.00 Bohr mag/cell
224     absolute magnetization    =     2.06 Bohr mag/cell
225
226     iteration #  8     ecut=    30.00 Ry     beta= 0.70
227     Davidson diagonalization with overlap
228     ethr =  1.12E-05,  avg # of iterations =  5.0
229
230     negative rho (up, down):  1.525E-02 8.433E-03
231
232     Magnetic moment per site:
233     atom:    1    charge:    6.0000    magn:    2.0000    constr:    0.0000
234
235     total cpu time spent up to now is        8.4 secs
236
237     End of self-consistent calculation
238
239 ------ SPIN UP ------------
240
241
242          k = 0.0000 0.0000 0.0000 (  5425 PWs)   bands (ev):
243
244   -24.7099 -10.7452 -10.7424  -8.9541  -0.7765   1.7327   1.7527
245
246 ------ SPIN DOWN ----------
247
248
249          k = 0.0000 0.0000 0.0000 (  5425 PWs)   bands (ev):
250
251   -21.5484  -7.3103  -7.0683  -7.0666  -0.7277   1.8590   1.8777
252
253     highest occupied, lowest unoccupied level (ev):    -7.3103   -7.0683
254
255!    total energy              =     -40.24409102 Ry
256     Harris-Foulkes estimate   =     -40.24409102 Ry
257     estimated scf accuracy    <       0.00000079 Ry
258
259     total all-electron energy =      -149.044245 Ry
260
261     The total energy is the sum of the following terms:
262
263     one-electron contribution =     -38.82070381 Ry
264     hartree contribution      =      20.94851403 Ry
265     xc contribution           =      -6.51406119 Ry
266     ewald contribution        =      -6.60220143 Ry
267     one-center paw contrib.   =      -9.25563862 Ry
268
269     total magnetization       =     2.00 Bohr mag/cell
270     absolute magnetization    =     2.06 Bohr mag/cell
271
272     convergence has been achieved in   8 iterations
273
274     Writing output data file pwscf.save
275
276     init_run     :      1.26s CPU      1.29s WALL (       1 calls)
277     electrons    :      6.78s CPU      6.90s WALL (       1 calls)
278
279     Called by init_run:
280     wfcinit      :      0.12s CPU      0.13s WALL (       1 calls)
281     potinit      :      0.26s CPU      0.27s WALL (       1 calls)
282
283     Called by electrons:
284     c_bands      :      2.55s CPU      2.58s WALL (       8 calls)
285     sum_band     :      1.56s CPU      1.58s WALL (       8 calls)
286     v_of_rho     :      1.53s CPU      1.54s WALL (       9 calls)
287     newd         :      0.58s CPU      0.60s WALL (       9 calls)
288     PAW_pot      :      0.40s CPU      0.40s WALL (       9 calls)
289     mix_rho      :      0.33s CPU      0.32s WALL (       8 calls)
290
291     Called by c_bands:
292     init_us_2    :      0.07s CPU      0.06s WALL (      34 calls)
293     regterg      :      2.50s CPU      2.53s WALL (      16 calls)
294
295     Called by sum_band:
296     sum_band:bec :      0.00s CPU      0.00s WALL (      16 calls)
297     addusdens    :      0.62s CPU      0.63s WALL (       8 calls)
298
299     Called by *egterg:
300     h_psi        :      2.42s CPU      2.43s WALL (      57 calls)
301     s_psi        :      0.02s CPU      0.02s WALL (      57 calls)
302     g_psi        :      0.00s CPU      0.01s WALL (      39 calls)
303     rdiaghg      :      0.02s CPU      0.01s WALL (      55 calls)
304
305     Called by h_psi:
306     h_psi:pot    :      2.41s CPU      2.42s WALL (      57 calls)
307     h_psi:calbec :      0.04s CPU      0.04s WALL (      57 calls)
308     vloc_psi     :      2.35s CPU      2.36s WALL (      57 calls)
309     add_vuspsi   :      0.02s CPU      0.02s WALL (      57 calls)
310
311     General routines
312     calbec       :      0.05s CPU      0.05s WALL (      73 calls)
313     fft          :      1.09s CPU      1.11s WALL (      95 calls)
314     fftw         :      2.54s CPU      2.51s WALL (     398 calls)
315
316
317     PWSCF        :     8.28s CPU         8.44s WALL
318
319
320   This run was terminated on:  10:13: 0  12Jul2017
321
322=------------------------------------------------------------------------------=
323   JOB DONE.
324=------------------------------------------------------------------------------=
325