1
2     Program PWSCF v.6.5 starts on 25May2020 at 12:47:41
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         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
8          URL http://www.quantum-espresso.org",
9     in publications or presentations arising from this work. More details at
10     http://www.quantum-espresso.org/quote
11
12     Parallel version (MPI), running on     1 processors
13
14     MPI processes distributed on     1 nodes
15     Fft bands division:     nmany     =       1
16     Reading input from rVV10.in
17
18     Current dimensions of program PWSCF are:
19     Max number of different atomic species (ntypx) = 10
20     Max number of k-points (npk) =  40000
21     Max angular momentum in pseudopotentials (lmaxx) =  3
22
23     IMPORTANT: XC functional enforced from input :
24     Exchange-correlation= RVV10
25                           (   1   4  13   4  26   0   0)
26     Any further DFT definition will be discarded
27     Please, verify this is what you really want
28
29
30     gamma-point specific algorithms are used
31
32     Subspace diagonalization in iterative solution of the eigenvalue problem:
33     a serial algorithm will be used
34
35
36     G-vector sticks info
37     --------------------
38     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
39     Sum         301     109     31                10915     2349     287
40
41
42
43     bravais-lattice index     =            4
44     lattice parameter (alat)  =       4.6600  a.u.
45     unit-cell volume          =     227.8567 (a.u.)^3
46     number of atoms/cell      =            4
47     number of atomic types    =            1
48     number of electrons       =        16.00
49     number of Kohn-Sham states=           12
50     kinetic-energy cutoff     =      18.0000  Ry
51     charge density cutoff     =     200.0000  Ry
52     convergence threshold     =      1.0E-06
53     mixing beta               =       0.5000
54     number of iterations used =           20  plain     mixing
55     Exchange-correlation= RVV10
56                           (   1   4  13   4  26   0   0)
57
58     celldm(1)=   4.660000  celldm(2)=   0.000000  celldm(3)=   2.600000
59     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
60
61     crystal axes: (cart. coord. in units of alat)
62               a(1) = (   1.000000   0.000000   0.000000 )
63               a(2) = (  -0.500000   0.866025   0.000000 )
64               a(3) = (   0.000000   0.000000   2.600000 )
65
66     reciprocal axes: (cart. coord. in units 2 pi/alat)
67               b(1) = (  1.000000  0.577350  0.000000 )
68               b(2) = (  0.000000  1.154701  0.000000 )
69               b(3) = (  0.000000  0.000000  0.384615 )
70
71
72     PseudoPot. # 1 for C  read from file:
73     /test-suite/..//pseudo/C.pbe-van_bm.UPF
74     MD5 check sum: 221bd0865b555dfe45f643e49cead3b6
75     Pseudo is Ultrasoft, Zval =  4.0
76     Generated by new atomic code, or converted to UPF format
77     Using radial grid of  721 points,  4 beta functions with:
78                l(1) =   0
79                l(2) =   0
80                l(3) =   1
81                l(4) =   1
82     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800
83
84
85     atomic species   valence    mass     pseudopotential
86        C              4.00    12.00000     C ( 1.00)
87
88      8 Sym. Ops., with inversion, found ( 4 have fractional translation)
89
90
91
92   Cartesian axes
93
94     site n.     atom                  positions (alat units)
95         1           C   tau(   1) = (  -0.5000000   0.8660254   1.9500000  )
96         2           C   tau(   2) = (   0.5000050   0.2886722   1.9500000  )
97         3           C   tau(   3) = (  -0.5000000   0.8660254   0.6500000  )
98         4           C   tau(   4) = (  -0.0000050   0.5773532   0.6500000  )
99
100     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
101                       cart. coord. in units 2pi/alat
102        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
103
104     Dense  grid:     5458 G-vectors     FFT dimensions: (  24,  24,  60)
105
106     Smooth grid:     1175 G-vectors     FFT dimensions: (  15,  15,  36)
107
108     Estimated max dynamical RAM per process >      11.49 MB
109
110     Initial potential from superposition of free atoms
111
112     starting charge   15.99984, renormalised to   16.00000
113
114
115---------------------------------------------------------------------------------
116Carrying out rVV10 run using the following parameters:
117Nqs =      20    Nr_points =    1024   r_max =   100.000
118b_value =  6.30000    beta =  0.00901
119     q_mesh =  0.00010000  0.00030000  0.00058939  0.00100810
120               0.00161396  0.00249058  0.00375900  0.00559430
121               0.00824984  0.01209221  0.01765183  0.02569619
122               0.03733578  0.05417739  0.07854596  0.11380545
123               0.16482331  0.23864234  0.34545298  0.50000000
124
125Gradients computed in Reciprocal space
126
127---------------------------------------------------------------------------------
128
129
130     Starting wfcs are   16 randomized atomic wfcs
131
132     total cpu time spent up to now is        1.9 secs
133
134     Self-consistent Calculation
135
136     iteration #  1     ecut=    18.00 Ry     beta= 0.50
137     Davidson diagonalization with overlap
138     ethr =  1.00E-02,  avg # of iterations =  3.0
139
140     total cpu time spent up to now is        2.0 secs
141
142     total energy              =     -44.23241496 Ry
143     estimated scf accuracy    <       0.69530568 Ry
144
145     iteration #  2     ecut=    18.00 Ry     beta= 0.50
146     Davidson diagonalization with overlap
147     ethr =  4.35E-03,  avg # of iterations =  2.0
148
149     total cpu time spent up to now is        2.2 secs
150
151     total energy              =     -44.23230208 Ry
152     estimated scf accuracy    <       0.09873249 Ry
153
154     iteration #  3     ecut=    18.00 Ry     beta= 0.50
155     Davidson diagonalization with overlap
156     ethr =  6.17E-04,  avg # of iterations =  2.0
157
158     total cpu time spent up to now is        2.3 secs
159
160     total energy              =     -44.24234452 Ry
161     estimated scf accuracy    <       0.00349362 Ry
162
163     iteration #  4     ecut=    18.00 Ry     beta= 0.50
164     Davidson diagonalization with overlap
165     ethr =  2.18E-05,  avg # of iterations =  2.0
166
167     total cpu time spent up to now is        2.4 secs
168
169     total energy              =     -44.24253372 Ry
170     estimated scf accuracy    <       0.00006027 Ry
171
172     iteration #  5     ecut=    18.00 Ry     beta= 0.50
173     Davidson diagonalization with overlap
174     ethr =  3.77E-07,  avg # of iterations =  2.0
175
176     total cpu time spent up to now is        2.5 secs
177
178     total energy              =     -44.24255542 Ry
179     estimated scf accuracy    <       0.00000547 Ry
180
181     iteration #  6     ecut=    18.00 Ry     beta= 0.50
182     Davidson diagonalization with overlap
183     ethr =  3.42E-08,  avg # of iterations =  2.0
184
185     total cpu time spent up to now is        2.6 secs
186
187     End of self-consistent calculation
188
189          k = 0.0000 0.0000 0.0000 (   144 PWs)   bands (ev):
190
191   -11.6901 -11.2205  -0.8773   1.7565   5.6301   5.6304   5.7856   5.7859
192    11.9227  16.8497  16.8502  16.8847
193
194     the Fermi energy is    10.0131 ev
195
196!    total energy              =     -44.24255815 Ry
197     estimated scf accuracy    <       0.00000001 Ry
198     smearing contrib. (-TS)   =      -0.00000000 Ry
199     internal energy E=F+TS    =     -44.24255815 Ry
200
201     The total energy is F=E-TS. E is the sum of the following terms:
202     one-electron contribution =      -6.74785897 Ry
203     hartree contribution      =      12.74798572 Ry
204     xc contribution           =     -14.37023508 Ry
205     ewald contribution        =     -35.87244982 Ry
206
207     convergence has been achieved in   6 iterations
208
209     Forces acting on atoms (cartesian axes, Ry/au):
210
211     atom    1 type  1   force =     0.00003658   -0.00002112    0.00000000
212     atom    2 type  1   force =    -0.00007196    0.00004155    0.00000000
213     atom    3 type  1   force =    -0.00003658    0.00002112    0.00000000
214     atom    4 type  1   force =     0.00007196   -0.00004155    0.00000000
215
216     Total force =     0.000132     Total SCF correction =     0.000042
217     SCF correction compared to forces is large: reduce conv_thr to get better values
218
219
220     Computing stress (Cartesian axis) and pressure
221
222          total   stress  (Ry/bohr**3)                   (kbar)     P=     -358.22
223  -0.00267637  -0.00000031   0.00000000         -393.71       -0.05        0.00
224  -0.00000031  -0.00267673   0.00000000           -0.05     -393.76        0.00
225   0.00000000   0.00000000  -0.00195222            0.00        0.00     -287.18
226
227
228     Writing output data file ./pwscf.save/
229
230     init_run     :      1.77s CPU      1.80s WALL (       1 calls)
231     electrons    :      0.64s CPU      0.68s WALL (       1 calls)
232     forces       :      0.01s CPU      0.01s WALL (       1 calls)
233     stress       :      0.13s CPU      0.14s WALL (       1 calls)
234
235     Called by init_run:
236     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
237     potinit      :      1.71s CPU      1.73s WALL (       1 calls)
238     hinit0       :      0.05s CPU      0.06s WALL (       1 calls)
239
240     Called by electrons:
241     c_bands      :      0.03s CPU      0.03s WALL (       6 calls)
242     sum_band     :      0.02s CPU      0.02s WALL (       6 calls)
243     v_of_rho     :      2.27s CPU      2.31s WALL (       7 calls)
244     newd         :      0.02s CPU      0.02s WALL (       7 calls)
245     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)
246
247     Called by c_bands:
248     init_us_2    :      0.00s CPU      0.00s WALL (      13 calls)
249     regterg      :      0.03s CPU      0.03s WALL (       6 calls)
250
251     Called by *egterg:
252     rdiaghg      :      0.00s CPU      0.01s WALL (      19 calls)
253     h_psi        :      0.02s CPU      0.02s WALL (      20 calls)
254     s_psi        :      0.00s CPU      0.00s WALL (      20 calls)
255     g_psi        :      0.00s CPU      0.00s WALL (      13 calls)
256
257     Called by h_psi:
258     h_psi:calbec :      0.00s CPU      0.00s WALL (      20 calls)
259     vloc_psi     :      0.02s CPU      0.02s WALL (      20 calls)
260     add_vuspsi   :      0.00s CPU      0.00s WALL (      20 calls)
261
262     General routines
263     calbec       :      0.00s CPU      0.00s WALL (      31 calls)
264     fft          :      0.17s CPU      0.17s WALL (     476 calls)
265     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
266     fftw         :      0.02s CPU      0.02s WALL (     228 calls)
267     interpolate  :      0.00s CPU      0.00s WALL (       7 calls)
268
269     Parallel routines
270
271     PWSCF        :      2.68s CPU      2.79s WALL
272
273
274   This run was terminated on:  12:47:44  25May2020
275
276=------------------------------------------------------------------------------=
277   JOB DONE.
278=------------------------------------------------------------------------------=
279