1
2     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:41
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.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  PW   PBX  PBC ( 1  4  3  4 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.pbe-kjpaw.UPF
58     MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
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):   -0.000870
108     Check: negative starting charge=(component2):   -0.000870
109
110     starting charge    6.00001, renormalised to    6.00000
111
112     negative rho (up, down):  8.702E-04 8.702E-04
113     Starting wfc are    4 randomized atomic wfcs +    3 random wfc
114
115     total cpu time spent up to now is        2.1 secs
116
117     per-process dynamical memory:    54.0 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):  1.328E-03 1.380E-03
126
127     total cpu time spent up to now is        3.8 secs
128
129     total energy              =     -41.23975836 Ry
130     Harris-Foulkes estimate   =     -41.12662497 Ry
131     estimated scf accuracy    <       0.12608872 Ry
132
133     total magnetization       =     2.00 Bohr mag/cell
134     absolute magnetization    =     2.01 Bohr mag/cell
135
136     iteration #  2     ecut=    30.00 Ry     beta= 0.70
137     Davidson diagonalization with overlap
138     ethr =  2.10E-03,  avg # of iterations =  1.0
139
140     negative rho (up, down):  1.654E-03 2.078E-03
141
142     total cpu time spent up to now is        5.2 secs
143
144     total energy              =     -41.26329723 Ry
145     Harris-Foulkes estimate   =     -41.24463683 Ry
146     estimated scf accuracy    <       0.01288320 Ry
147
148     total magnetization       =     2.00 Bohr mag/cell
149     absolute magnetization    =     2.01 Bohr mag/cell
150
151     iteration #  3     ecut=    30.00 Ry     beta= 0.70
152     Davidson diagonalization with overlap
153     ethr =  2.15E-04,  avg # of iterations =  5.5
154
155     negative rho (up, down):  1.679E-03 2.003E-03
156
157     total cpu time spent up to now is        6.8 secs
158
159     total energy              =     -41.26488669 Ry
160     Harris-Foulkes estimate   =     -41.26494065 Ry
161     estimated scf accuracy    <       0.00037770 Ry
162
163     total magnetization       =     2.00 Bohr mag/cell
164     absolute magnetization    =     2.02 Bohr mag/cell
165
166     iteration #  4     ecut=    30.00 Ry     beta= 0.70
167     Davidson diagonalization with overlap
168     ethr =  6.29E-06,  avg # of iterations = 16.0
169
170     negative rho (up, down):  1.727E-03 1.951E-03
171
172     total cpu time spent up to now is        8.9 secs
173
174     total energy              =     -41.26503014 Ry
175     Harris-Foulkes estimate   =     -41.26500958 Ry
176     estimated scf accuracy    <       0.00004846 Ry
177
178     total magnetization       =     2.00 Bohr mag/cell
179     absolute magnetization    =     2.02 Bohr mag/cell
180
181     iteration #  5     ecut=    30.00 Ry     beta= 0.70
182     Davidson diagonalization with overlap
183     ethr =  8.08E-07,  avg # of iterations =  9.5
184
185     negative rho (up, down):  1.729E-03 1.935E-03
186
187     Magnetic moment per site:
188     atom:    1    charge:    6.0000    magn:    2.0000    constr:    0.0000
189
190     total cpu time spent up to now is       10.6 secs
191
192     End of self-consistent calculation
193
194 ------ SPIN UP ------------
195
196
197          k = 0.0000 0.0000 0.0000 (  5425 PWs)   bands (ev):
198
199   -24.9956 -10.7286 -10.7284  -8.6393  -0.6273   1.7928   1.7940
200
201 ------ SPIN DOWN ----------
202
203
204          k = 0.0000 0.0000 0.0000 (  5425 PWs)   bands (ev):
205
206   -21.3864  -7.4226  -6.3284  -6.3250  -0.5090   1.9393   2.0639
207
208     highest occupied, lowest unoccupied level (ev):    -7.4226   -6.3284
209
210!    total energy              =     -41.26504020 Ry
211     Harris-Foulkes estimate   =     -41.26503951 Ry
212     estimated scf accuracy    <       0.00000038 Ry
213
214     total all-electron energy =      -150.025786 Ry
215
216     The total energy is the sum of the following terms:
217
218     one-electron contribution =     -38.87626429 Ry
219     hartree contribution      =      20.87849610 Ry
220     xc contribution           =      -6.69549985 Ry
221     ewald contribution        =      -6.60220143 Ry
222     one-center paw contrib.   =      -9.96957073 Ry
223
224     total magnetization       =     2.00 Bohr mag/cell
225     absolute magnetization    =     2.03 Bohr mag/cell
226
227     convergence has been achieved in   5 iterations
228
229     Writing output data file pwscf.save
230
231     init_run     :      1.80s CPU      1.86s WALL (       1 calls)
232     electrons    :      8.41s CPU      8.51s WALL (       1 calls)
233
234     Called by init_run:
235     wfcinit      :      0.14s CPU      0.14s WALL (       1 calls)
236     potinit      :      0.82s CPU      0.86s WALL (       1 calls)
237
238     Called by electrons:
239     c_bands      :      2.80s CPU      2.83s WALL (       5 calls)
240     sum_band     :      1.00s CPU      1.01s WALL (       5 calls)
241     v_of_rho     :      3.56s CPU      3.60s WALL (       6 calls)
242     newd         :      0.38s CPU      0.39s WALL (       6 calls)
243     PAW_pot      :      1.28s CPU      1.30s WALL (       6 calls)
244     mix_rho      :      0.16s CPU      0.16s WALL (       5 calls)
245
246     Called by c_bands:
247     init_us_2    :      0.03s CPU      0.04s WALL (      22 calls)
248     regterg      :      2.77s CPU      2.80s WALL (      10 calls)
249
250     Called by sum_band:
251     sum_band:bec :      0.00s CPU      0.00s WALL (      10 calls)
252     addusdens    :      0.39s CPU      0.40s WALL (       5 calls)
253
254     Called by *egterg:
255     h_psi        :      2.63s CPU      2.66s WALL (      87 calls)
256     s_psi        :      0.02s CPU      0.02s WALL (      87 calls)
257     g_psi        :      0.01s CPU      0.01s WALL (      75 calls)
258     rdiaghg      :      0.01s CPU      0.01s WALL (      85 calls)
259
260     Called by h_psi:
261     h_psi:pot    :      2.63s CPU      2.66s WALL (      87 calls)
262     h_psi:calbec :      0.04s CPU      0.04s WALL (      87 calls)
263     vloc_psi     :      2.58s CPU      2.60s WALL (      87 calls)
264     add_vuspsi   :      0.01s CPU      0.02s WALL (      87 calls)
265
266     General routines
267     calbec       :      0.05s CPU      0.05s WALL (      97 calls)
268     fft          :      1.71s CPU      1.72s WALL (     146 calls)
269     fftw         :      2.52s CPU      2.57s WALL (     376 calls)
270
271
272     PWSCF        :    10.46s CPU        10.62s WALL
273
274
275   This run was terminated on:  10:12:51  12Jul2017
276
277=------------------------------------------------------------------------------=
278   JOB DONE.
279=------------------------------------------------------------------------------=
280