1
2     Program PWSCF v.6.4.1 starts on 20Sep2019 at 15:25:29
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     Reading input from vdw-d3.in
16
17     Current dimensions of program PWSCF are:
18     Max number of different atomic species (ntypx) = 10
19     Max number of k-points (npk) =  40000
20     Max angular momentum in pseudopotentials (lmaxx) =  3
21
22     --------------------------------------------
23     Parameters for DFT-D3 Dispersion Correction:
24     --------------------------------------------
25       Reference C6 values for interpolation:
26
27         atom   Coordination number   C6
28         C          0.000            98.23
29         C          0.987            86.49
30         C          1.998            58.72
31         C          2.999            51.56
32         C          3.984            36.41
33
34       Values used:
35
36         atom   Coordination number  R0_AB[au]  C6      C8
37         C          3.329            2.750     47.98   1387.67
38         C          3.328            2.750     48.00   1388.19
39         C          3.329            2.750     47.98   1387.67
40         C          3.328            2.750     48.00   1388.19
41
42         Molecular C6 ( Ry / a.u.^6 ) =       767.83
43
44
45     gamma-point specific algorithms are used
46
47     Subspace diagonalization in iterative solution of the eigenvalue problem:
48     a serial algorithm will be used
49
50
51     G-vector sticks info
52     --------------------
53     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
54     Sum         301     109     31                10915     2349     287
55
56
57
58     bravais-lattice index     =            4
59     lattice parameter (alat)  =       4.6600  a.u.
60     unit-cell volume          =     227.8567 (a.u.)^3
61     number of atoms/cell      =            4
62     number of atomic types    =            1
63     number of electrons       =        16.00
64     number of Kohn-Sham states=           12
65     kinetic-energy cutoff     =      18.0000  Ry
66     charge density cutoff     =     200.0000  Ry
67     convergence threshold     =      1.0E-06
68     mixing beta               =       0.5000
69     number of iterations used =            8  plain     mixing
70     Exchange-correlation= SLA PW PBE PBE
71                           (   1   4   3   4   0   0   0)
72
73     celldm(1)=   4.660000  celldm(2)=   0.000000  celldm(3)=   2.600000
74     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
75
76     crystal axes: (cart. coord. in units of alat)
77               a(1) = (   1.000000   0.000000   0.000000 )
78               a(2) = (  -0.500000   0.866025   0.000000 )
79               a(3) = (   0.000000   0.000000   2.600000 )
80
81     reciprocal axes: (cart. coord. in units 2 pi/alat)
82               b(1) = (  1.000000  0.577350  0.000000 )
83               b(2) = (  0.000000  1.154701  0.000000 )
84               b(3) = (  0.000000  0.000000  0.384615 )
85
86
87     PseudoPot. # 1 for C  read from file:
88     /benchmarks/test-suite/..//pseudo/C.pbe-van_bm.UPF
89     MD5 check sum: 221bd0865b555dfe45f643e49cead3b6
90     Pseudo is Ultrasoft, Zval =  4.0
91     Generated by new atomic code, or converted to UPF format
92     Using radial grid of  721 points,  4 beta functions with:
93                l(1) =   0
94                l(2) =   0
95                l(3) =   1
96                l(4) =   1
97     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800
98
99
100     atomic species   valence    mass     pseudopotential
101        C              4.00    12.00000     C ( 1.00)
102
103     24 Sym. Ops., with inversion, found (12 have fractional translation)
104
105
106
107   Cartesian axes
108
109     site n.     atom                  positions (alat units)
110         1           C   tau(   1) = (  -0.5000000   0.8660254   1.9500000  )
111         2           C   tau(   2) = (   0.5000005   0.2886748   1.9500000  )
112         3           C   tau(   3) = (  -0.5000000   0.8660254   0.6500000  )
113         4           C   tau(   4) = (  -0.0000005   0.5773506   0.6500000  )
114
115     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
116                       cart. coord. in units 2pi/alat
117        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
118
119     Dense  grid:     5458 G-vectors     FFT dimensions: (  24,  24,  60)
120
121     Smooth grid:     1175 G-vectors     FFT dimensions: (  15,  15,  36)
122
123     Estimated max dynamical RAM per process >       9.41 MB
124
125     Initial potential from superposition of free atoms
126
127     starting charge   15.99984, renormalised to   16.00000
128     Starting wfcs are   16 randomized atomic wfcs
129
130     total cpu time spent up to now is        0.2 secs
131
132     Self-consistent Calculation
133
134     iteration #  1     ecut=    18.00 Ry     beta= 0.50
135     Davidson diagonalization with overlap
136     ethr =  1.00E-02,  avg # of iterations =  3.0
137
138     total cpu time spent up to now is        1.2 secs
139
140     total energy              =     -44.17811611 Ry
141     Harris-Foulkes estimate   =     -44.44632956 Ry
142     estimated scf accuracy    <       0.67592845 Ry
143
144     iteration #  2     ecut=    18.00 Ry     beta= 0.50
145     Davidson diagonalization with overlap
146     ethr =  4.22E-03,  avg # of iterations =  2.0
147
148     total cpu time spent up to now is        1.2 secs
149
150     total energy              =     -44.17605980 Ry
151     Harris-Foulkes estimate   =     -44.21022851 Ry
152     estimated scf accuracy    <       0.09638631 Ry
153
154     iteration #  3     ecut=    18.00 Ry     beta= 0.50
155     Davidson diagonalization with overlap
156     ethr =  6.02E-04,  avg # of iterations =  2.0
157
158     total cpu time spent up to now is        1.2 secs
159
160     total energy              =     -44.18464086 Ry
161     Harris-Foulkes estimate   =     -44.18454221 Ry
162     estimated scf accuracy    <       0.00295111 Ry
163
164     iteration #  4     ecut=    18.00 Ry     beta= 0.50
165     Davidson diagonalization with overlap
166     ethr =  1.84E-05,  avg # of iterations =  1.0
167
168     total cpu time spent up to now is        1.2 secs
169
170     total energy              =     -44.18477320 Ry
171     Harris-Foulkes estimate   =     -44.18475777 Ry
172     estimated scf accuracy    <       0.00001563 Ry
173
174     iteration #  5     ecut=    18.00 Ry     beta= 0.50
175     Davidson diagonalization with overlap
176     ethr =  9.77E-08,  avg # of iterations =  3.0
177
178     total cpu time spent up to now is        1.3 secs
179
180     End of self-consistent calculation
181
182          k = 0.0000 0.0000 0.0000 (   144 PWs)   bands (ev):
183
184   -11.7021 -11.2390  -0.8842   1.6711   5.7089   5.7090   5.8642   5.8642
185    12.1734  16.7939  16.7939  16.8277
186
187     the Fermi energy is     9.9674 ev
188
189!    total energy              =     -44.18478593 Ry
190     Harris-Foulkes estimate   =     -44.18477781 Ry
191     estimated scf accuracy    <       0.00000051 Ry
192
193     The total energy is the sum of the following terms:
194
195     one-electron contribution =      -6.74572555 Ry
196     hartree contribution      =      12.73927070 Ry
197     xc contribution           =     -14.27895272 Ry
198     ewald contribution        =     -35.87244982 Ry
199     DFT-D3 Dispersion         =      -0.02692854 Ry
200     smearing contrib. (-TS)   =      -0.00000000 Ry
201
202     convergence has been achieved in   5 iterations
203
204     Forces acting on atoms (cartesian axes, Ry/au):
205
206     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
207     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
208     atom    3 type  1   force =    -0.00000000    0.00000000   -0.00000000
209     atom    4 type  1   force =     0.00000000   -0.00000000    0.00000000
210
211     Total force =     0.000000     Total SCF correction =     0.000112
212
213
214     Computing stress (Cartesian axis) and pressure
215
216          total   stress  (Ry/bohr**3)                   (kbar)     P=     -360.46
217  -0.00267842   0.00000000   0.00000000         -394.01        0.00        0.00
218   0.00000000  -0.00267842   0.00000000            0.00     -394.01        0.00
219   0.00000000   0.00000000  -0.00199430            0.00        0.00     -293.37
220
221
222     Writing output data file ./pwscf.save/
223