1
2     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:44
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 cluster1.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 N.pbe-kjpaw.UPF: wavefunction(s)  2P renormalized
19
20     gamma-point specific algorithms are used
21     Message from routine setup:
22     the system is metallic, specify occupations
23
24     G-vector sticks info
25     --------------------
26     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
27     Sum        1369    1369    349                38401    38401    4801
28
29
30
31     bravais-lattice index     =            1
32     lattice parameter (alat)  =      12.0000  a.u.
33     unit-cell volume          =    1728.0000 (a.u.)^3
34     number of atoms/cell      =            1
35     number of atomic types    =            1
36     number of electrons       =         5.00 (up:   4.00, down:   1.00)
37     number of Kohn-Sham states=            4
38     kinetic-energy cutoff     =      30.0000  Ry
39     charge density cutoff     =     120.0000  Ry
40     convergence threshold     =      1.0E-07
41     mixing beta               =       0.7000
42     number of iterations used =            8  plain     mixing
43     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
44     Assuming isolated system, Martyna-Tuckerman method
45
46
47     celldm(1)=  12.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
48     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
49
50     crystal axes: (cart. coord. in units of alat)
51               a(1) = (   1.000000   0.000000   0.000000 )
52               a(2) = (   0.000000   1.000000   0.000000 )
53               a(3) = (   0.000000   0.000000   1.000000 )
54
55     reciprocal axes: (cart. coord. in units 2 pi/alat)
56               b(1) = (  1.000000  0.000000  0.000000 )
57               b(2) = (  0.000000  1.000000  0.000000 )
58               b(3) = (  0.000000  0.000000  1.000000 )
59
60
61     PseudoPot. # 1 for  N read from file:
62     /home/giannozz/trunk/espresso/test-suite/..//pseudo/N.pbe-kjpaw.UPF
63     MD5 check sum: 784def1e20c8513c628b118ec611e520
64     Pseudo is Projector augmented-wave + core cor, Zval =  5.0
65     Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
66     Shape of augmentation charge: BESSEL
67     Using radial grid of 1085 points,  4 beta functions with:
68                l(1) =   0
69                l(2) =   0
70                l(3) =   1
71                l(4) =   1
72     Q(r) pseudized with 0 coefficients
73
74
75     atomic species   valence    mass     pseudopotential
76        N              5.00     1.00000      N( 1.00)
77
78     Starting magnetic structure
79     atomic species   magnetization
80        N            0.000
81
82     48 Sym. Ops., with inversion, found
83
84
85
86   Cartesian axes
87
88     site n.     atom                  positions (alat units)
89         1           N   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
90
91     number of k points=     1
92                       cart. coord. in units 2pi/alat
93        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
94
95     Dense  grid:    19201 G-vectors     FFT dimensions: (  45,  45,  45)
96
97     Estimated max dynamical RAM per process >      37.97 MB
98     Generating pointlists ...
99     new r_m :   0.4125 (alat units)  4.9500 (a.u.) for type    1
100
101     Check: negative/imaginary core charge=   -0.000005    0.000000
102
103     Initial potential from superposition of free atoms
104
105     starting charge    4.99999, renormalised to    5.00000
106
107     negative rho (up, down):  1.257E-06 1.257E-06
108     Starting wfc are    4 randomized atomic wfcs
109
110     total cpu time spent up to now is        1.2 secs
111
112     per-process dynamical memory:    23.1 Mb
113
114     Self-consistent Calculation
115
116     iteration #  1     ecut=    30.00 Ry     beta= 0.70
117     Davidson diagonalization with overlap
118     ethr =  1.00E-02,  avg # of iterations =  1.0
119
120     negative rho (up, down):  8.628E-05 1.570E-04
121
122     total cpu time spent up to now is        1.7 secs
123
124     total energy              =     -27.79826294 Ry
125     Harris-Foulkes estimate   =     -27.59610151 Ry
126     estimated scf accuracy    <       0.11022622 Ry
127
128     total magnetization       =     3.00 Bohr mag/cell
129     absolute magnetization    =     3.00 Bohr mag/cell
130
131     iteration #  2     ecut=    30.00 Ry     beta= 0.70
132     Davidson diagonalization with overlap
133     ethr =  2.20E-03,  avg # of iterations =  1.0
134
135     negative rho (up, down):  1.908E-04 6.539E-04
136
137     total cpu time spent up to now is        2.2 secs
138
139     total energy              =     -27.82540527 Ry
140     Harris-Foulkes estimate   =     -27.80251111 Ry
141     estimated scf accuracy    <       0.01514252 Ry
142
143     total magnetization       =     3.00 Bohr mag/cell
144     absolute magnetization    =     3.00 Bohr mag/cell
145
146     iteration #  3     ecut=    30.00 Ry     beta= 0.70
147     Davidson diagonalization with overlap
148     ethr =  3.03E-04,  avg # of iterations =  1.5
149
150     negative rho (up, down):  1.950E-04 5.786E-04
151
152     total cpu time spent up to now is        2.8 secs
153
154     total energy              =     -27.82652881 Ry
155     Harris-Foulkes estimate   =     -27.82664213 Ry
156     estimated scf accuracy    <       0.00021175 Ry
157
158     total magnetization       =     3.00 Bohr mag/cell
159     absolute magnetization    =     3.00 Bohr mag/cell
160
161     iteration #  4     ecut=    30.00 Ry     beta= 0.70
162     Davidson diagonalization with overlap
163     ethr =  4.23E-06,  avg # of iterations =  2.0
164
165     negative rho (up, down):  2.460E-04 5.191E-04
166
167     total cpu time spent up to now is        3.4 secs
168
169     total energy              =     -27.82664178 Ry
170     Harris-Foulkes estimate   =     -27.82664226 Ry
171     estimated scf accuracy    <       0.00002012 Ry
172
173     total magnetization       =     3.00 Bohr mag/cell
174     absolute magnetization    =     3.00 Bohr mag/cell
175
176     iteration #  5     ecut=    30.00 Ry     beta= 0.70
177     Davidson diagonalization with overlap
178     ethr =  4.02E-07,  avg # of iterations =  2.0
179
180     negative rho (up, down):  2.432E-04 5.201E-04
181
182     total cpu time spent up to now is        3.9 secs
183
184     total energy              =     -27.82664720 Ry
185     Harris-Foulkes estimate   =     -27.82664887 Ry
186     estimated scf accuracy    <       0.00000447 Ry
187
188     total magnetization       =     3.00 Bohr mag/cell
189     absolute magnetization    =     3.00 Bohr mag/cell
190
191     iteration #  6     ecut=    30.00 Ry     beta= 0.70
192     Davidson diagonalization with overlap
193     ethr =  8.94E-08,  avg # of iterations =  2.0
194
195     negative rho (up, down):  2.415E-04 5.204E-04
196
197     Magnetic moment per site:
198     atom:    1    charge:    4.9969    magn:    2.9973    constr:    0.0000
199
200     total cpu time spent up to now is        4.5 secs
201
202     End of self-consistent calculation
203
204 ------ SPIN UP ------------
205
206
207          k = 0.0000 0.0000 0.0000 (  2401 PWs)   bands (ev):
208
209   -19.8778  -8.2465  -8.2465  -8.2465
210
211 ------ SPIN DOWN ----------
212
213
214          k = 0.0000 0.0000 0.0000 (  2401 PWs)   bands (ev):
215
216   -15.2898  -4.0720  -4.0719  -4.0719
217
218     highest occupied, lowest unoccupied level (ev):    -8.2465   -4.0720
219
220!    total energy              =     -27.82664780 Ry
221     Harris-Foulkes estimate   =     -27.82664780 Ry
222     estimated scf accuracy    <       0.00000004 Ry
223
224     total all-electron energy =      -109.125449 Ry
225
226     The total energy is the sum of the following terms:
227
228     one-electron contribution =     -30.96980409 Ry
229     hartree contribution      =      16.58305763 Ry
230     xc contribution           =      -5.12492948 Ry
231     ewald contribution        =      -0.00000003 Ry
232     one-center paw contrib.   =      -8.31497183 Ry
233
234     total magnetization       =     3.00 Bohr mag/cell
235     absolute magnetization    =     3.00 Bohr mag/cell
236
237     convergence has been achieved in   6 iterations
238
239     Writing output data file pwscf.save
240
241     init_run     :      0.94s CPU      0.95s WALL (       1 calls)
242     electrons    :      3.29s CPU      3.31s WALL (       1 calls)
243
244     Called by init_run:
245     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
246     potinit      :      0.43s CPU      0.43s WALL (       1 calls)
247
248     Called by electrons:
249     c_bands      :      0.26s CPU      0.26s WALL (       6 calls)
250     sum_band     :      0.29s CPU      0.29s WALL (       6 calls)
251     v_of_rho     :      1.50s CPU      1.51s WALL (       7 calls)
252     newd         :      0.14s CPU      0.15s WALL (       7 calls)
253     PAW_pot      :      1.44s CPU      1.44s WALL (       7 calls)
254     mix_rho      :      0.06s CPU      0.06s WALL (       6 calls)
255
256     Called by c_bands:
257     init_us_2    :      0.01s CPU      0.02s WALL (      26 calls)
258     regterg      :      0.25s CPU      0.25s WALL (      12 calls)
259
260     Called by sum_band:
261     sum_band:bec :      0.00s CPU      0.00s WALL (      12 calls)
262     addusdens    :      0.17s CPU      0.16s WALL (       6 calls)
263
264     Called by *egterg:
265     h_psi        :      0.22s CPU      0.24s WALL (      33 calls)
266     s_psi        :      0.00s CPU      0.00s WALL (      33 calls)
267     g_psi        :      0.01s CPU      0.00s WALL (      19 calls)
268     rdiaghg      :      0.00s CPU      0.00s WALL (      31 calls)
269
270     Called by h_psi:
271     h_psi:pot    :      0.22s CPU      0.24s WALL (      33 calls)
272     h_psi:calbec :      0.00s CPU      0.01s WALL (      33 calls)
273     vloc_psi     :      0.21s CPU      0.23s WALL (      33 calls)
274     add_vuspsi   :      0.01s CPU      0.00s WALL (      33 calls)
275
276     General routines
277     calbec       :      0.00s CPU      0.01s WALL (      45 calls)
278     fft          :      0.45s CPU      0.48s WALL (     172 calls)
279     fftw         :      0.23s CPU      0.24s WALL (     154 calls)
280
281
282     PWSCF        :     4.52s CPU         4.55s WALL
283
284
285   This run was terminated on:  10: 3:49  12Jul2017
286
287=------------------------------------------------------------------------------=
288   JOB DONE.
289=------------------------------------------------------------------------------=
290