1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
|
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 75 75 22 845 845 140
Max 76 76 23 846 846 141
Sum 301 301 91 3383 3383 561
bravais-lattice index = 2
lattice parameter (alat) = 10.3500 a.u.
unit-cell volume = 277.1795 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.350000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/pietro/espresso-svn/pseudo/Si.rel-pbe-rrkj.UPF
MD5 check sum: ca11b4d55ae68281b492616f935c6016
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1141 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.98Mb
Estimated total allocated dynamical RAM > 7.92Mb
Initial potential from superposition of free atoms
starting charge 7.99890, renormalised to 8.00000
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 5.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.42E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.73845971 Ry
Harris-Foulkes estimate = -15.75189700 Ry
estimated scf accuracy < 0.05917951 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.40E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.74050213 Ry
Harris-Foulkes estimate = -15.74052184 Ry
estimated scf accuracy < 0.00285933 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.57E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -15.74072182 Ry
Harris-Foulkes estimate = -15.74072693 Ry
estimated scf accuracy < 0.00005174 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.47E-07, avg # of iterations = 3.5
total cpu time spent up to now is 0.2 secs
total energy = -15.74074837 Ry
Harris-Foulkes estimate = -15.74074839 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 5 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.15E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -15.74074860 Ry
Harris-Foulkes estimate = -15.74074860 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 6 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.69E-10, avg # of iterations = 2.5
total cpu time spent up to now is 0.3 secs
total energy = -15.74074862 Ry
Harris-Foulkes estimate = -15.74074862 Ry
estimated scf accuracy < 4.3E-09 Ry
iteration # 7 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.39E-11, avg # of iterations = 2.5
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 417 PWs) bands (ev):
-5.0080 -5.0080 2.1223 2.1223 5.2486 5.2486 5.2795 5.2795
k = 0.2500-0.2500 0.7500 ( 420 PWs) bands (ev):
-3.1341 -3.1341 -0.3117 -0.3117 2.5528 2.5528 3.8516 3.8516
highest occupied level (ev): 5.2795
! total energy = -15.74074862 Ry
Harris-Foulkes estimate = -15.74074862 Ry
estimated scf accuracy < 5.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.58222668 Ry
hartree contribution = 1.13610088 Ry
xc contribution = -4.80424163 Ry
ewald contribution = -16.65483455 Ry
convergence has been achieved in 7 iterations
Writing output data file Si_pbe.save
init_run : 0.06s CPU 0.08s WALL ( 1 calls)
electrons : 0.20s CPU 0.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.13s CPU 0.15s WALL ( 8 calls)
sum_band : 0.03s CPU 0.03s WALL ( 8 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 34 calls)
cegterg : 0.13s CPU 0.15s WALL ( 16 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.13s CPU 0.13s WALL ( 51 calls)
g_psi : 0.00s CPU 0.00s WALL ( 33 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 47 calls)
Called by h_psi:
h_psi:pot : 0.13s CPU 0.13s WALL ( 51 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 51 calls)
vloc_psi : 0.12s CPU 0.12s WALL ( 51 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 51 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 51 calls)
fft : 0.02s CPU 0.03s WALL ( 137 calls)
fftw : 0.12s CPU 0.13s WALL ( 1776 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.04s WALL ( 1913 calls)
PWSCF : 0.39s CPU 0.42s WALL
This run was terminated on: 16:28:10 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
