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
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
|
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:27
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
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 40 15 1683 362 82
Max 119 41 16 1684 366 83
Sum 475 163 61 6735 1459 331
bravais-lattice index = 2
lattice parameter (alat) = 6.7400 a.u.
unit-cell volume = 76.5455 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.740000 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 C read from file:
/home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 6735 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.30Mb
Estimated total allocated dynamical RAM > 5.20Mb
Initial potential from superposition of free atoms
starting charge 7.99992, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -22.84000531 Ry
Harris-Foulkes estimate = -22.90707940 Ry
estimated scf accuracy < 0.12587023 Ry
iteration # 2 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-03, avg # of iterations = 1.9
total cpu time spent up to now is 0.3 secs
total energy = -22.85119258 Ry
Harris-Foulkes estimate = -22.85199449 Ry
estimated scf accuracy < 0.00241619 Ry
iteration # 3 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-05, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -22.85264582 Ry
Harris-Foulkes estimate = -22.85268004 Ry
estimated scf accuracy < 0.00008749 Ry
iteration # 4 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 2.8
total cpu time spent up to now is 0.3 secs
total energy = -22.85267410 Ry
Harris-Foulkes estimate = -22.85267642 Ry
estimated scf accuracy < 0.00000567 Ry
iteration # 5 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.09E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.3 secs
total energy = -22.85267542 Ry
Harris-Foulkes estimate = -22.85267549 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.82E-09, avg # of iterations = 3.1
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.7827 10.6912 12.4236 12.4236
k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev):
-5.5206 5.3915 8.7413 11.2473
k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev):
-2.4639 0.5847 8.9664 9.5633
k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev):
-6.6422 8.0492 10.2076 11.0839
k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev):
-4.4058 5.6716 7.8969 8.2341
k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev):
-0.4375 2.0554 4.6832 6.7284
k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev):
-3.3480 3.3283 6.8465 9.0100
k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev):
-1.2048 2.5837 5.7348 7.1641
k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev):
-4.4319 2.4871 10.5598 10.5598
k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev):
-1.4666 1.5721 5.3845 8.8837
highest occupied level (ev): 12.4236
! total energy = -22.85267550 Ry
Harris-Foulkes estimate = -22.85267550 Ry
estimated scf accuracy < 3.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.88012012 Ry
hartree contribution = 1.91299700 Ry
xc contribution = -7.07049033 Ry
ewald contribution = -25.57530229 Ry
convergence has been achieved in 6 iterations
Writing output data file carbon.save
init_run : 0.14s CPU 0.17s WALL ( 1 calls)
electrons : 0.11s CPU 0.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.06s WALL ( 6 calls)
sum_band : 0.04s CPU 0.04s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls)
newd : 0.02s CPU 0.01s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 130 calls)
cegterg : 0.05s CPU 0.05s WALL ( 60 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls)
addusdens : 0.02s CPU 0.01s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.04s CPU 0.04s WALL ( 223 calls)
s_psi : 0.00s CPU 0.00s WALL ( 223 calls)
g_psi : 0.00s CPU 0.00s WALL ( 153 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 213 calls)
Called by h_psi:
h_psi:pot : 0.04s CPU 0.04s WALL ( 223 calls)
h_psi:calbec : 0.01s CPU 0.00s WALL ( 223 calls)
vloc_psi : 0.03s CPU 0.03s WALL ( 223 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 223 calls)
General routines
calbec : 0.01s CPU 0.00s WALL ( 283 calls)
fft : 0.01s CPU 0.01s WALL ( 58 calls)
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
fftw : 0.02s CPU 0.02s WALL ( 1886 calls)
interpolate : 0.00s CPU 0.00s WALL ( 13 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.01s WALL ( 1957 calls)
PWSCF : 0.40s CPU 0.45s WALL
This run was terminated on: 0: 1:27 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
