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
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:27
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
Warning: card &IONS ignored
Warning: card / ignored
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
bravais-lattice index = 1
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
celldm(1)= 12.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
Pseudo is Norm-conserving + core correction, Zval = 4.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
C 4.00 16.00000 ( 1.00)
O 6.00 16.00000 ( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0512746 0.0512746 0.0512746 )
2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 58.12Mb
Estimated total allocated dynamical RAM > 232.47Mb
Check: negative/imaginary core charge= -0.000167 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000103
starting charge 9.99996, renormalised to 10.00000
negative rho (up, down): 1.025E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 24.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 1.139E-05 0.000E+00
total cpu time spent up to now is 1.0 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.3469 -15.4360 -12.9151 -12.9149 -9.8189 -2.5459 -2.5456 -1.5461
highest occupied, lowest unoccupied level (ev): -9.8189 -2.5459
total energy = -46.43578192 Ry
Harris-Foulkes estimate = -46.53072781 Ry
estimated scf accuracy < 0.15564991 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-03, avg # of iterations = 2.0
negative rho (up, down): 9.870E-07 0.000E+00
total cpu time spent up to now is 1.3 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.6268 -12.4005 -10.2161 -10.2160 -8.3917 -1.4947 -1.0660 -1.0657
highest occupied, lowest unoccupied level (ev): -8.3917 -1.4947
total energy = -46.43500438 Ry
Harris-Foulkes estimate = -46.50789505 Ry
estimated scf accuracy < 0.14159523 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-29.0380 -13.8814 -11.4497 -11.4497 -8.1333 -1.5021 -1.3248 -1.3247
highest occupied, lowest unoccupied level (ev): -8.1333 -1.5021
total energy = -46.47220054 Ry
Harris-Foulkes estimate = -46.48383691 Ry
estimated scf accuracy < 0.03095479 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.8879 -13.5654 -11.2937 -11.2937 -8.4786 -1.5047 -1.4886 -1.4886
highest occupied, lowest unoccupied level (ev): -8.4786 -1.5047
! total energy = -46.47675227 Ry
Harris-Foulkes estimate = -46.47695355 Ry
estimated scf accuracy < 0.00030799 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.4 secs
per-process dynamical memory: 31.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-04, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 3.0
total cpu time spent up to now is 5.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.7076 -15.2419 -12.4081 -12.4081 -9.6294 -1.2260 -0.5769 -0.5768
highest occupied, lowest unoccupied level (ev): -9.6294 -1.2260
total energy = -45.64679984 Ry
Harris-Foulkes estimate = -45.64735957 Ry
estimated scf accuracy < 0.00101517 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-05, avg # of iterations = 2.0
total cpu time spent up to now is 6.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.8051 -15.3236 -12.4786 -12.4786 -9.6914 -1.2274 -0.6292 -0.6292
highest occupied, lowest unoccupied level (ev): -9.6914 -1.2274
! total energy = -45.64692003 Ry
Harris-Foulkes estimate = -45.64695715 Ry
estimated scf accuracy < 0.00010015 Ry
convergence has been achieved in 2 iterations
!! total energy = -45.64719354 Ry
Harris-Foulkes estimate = -45.64723066 Ry
est. exchange err (dexx) = 0.00027351 Ry
- averaged Fock potential = 4.05767299 Ry
+ Fock energy = -2.03166428 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00634224 -0.00634224 -0.00634224
atom 2 type 2 force = 0.00634224 0.00634224 0.00634224
Total force = 0.015535 Total SCF correction = 0.009885
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file co.save
init_run : 0.50s CPU 0.62s WALL ( 1 calls)
electrons : 4.10s CPU 5.69s WALL ( 2 calls)
forces : 0.40s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.18s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 3.00s CPU 4.20s WALL ( 7 calls)
sum_band : 0.15s CPU 0.24s WALL ( 7 calls)
v_of_rho : 1.20s CPU 1.54s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.04s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 18 calls)
regterg : 2.98s CPU 4.17s WALL ( 7 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.92s CPU 4.11s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 23 calls)
Called by h_psi:
h_psi:pot : 0.48s CPU 0.64s WALL ( 26 calls)
h_psi:calbec : 0.02s CPU 0.04s WALL ( 26 calls)
vloc_psi : 0.44s CPU 0.58s WALL ( 26 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 26 calls)
General routines
calbec : 0.03s CPU 0.05s WALL ( 33 calls)
fft : 0.43s CPU 0.68s WALL ( 96 calls)
fftw : 0.45s CPU 0.62s WALL ( 192 calls)
fftc : 1.88s CPU 2.84s WALL ( 411 calls)
fftcw : 0.24s CPU 0.37s WALL ( 107 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.36s CPU 2.61s WALL ( 806 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.06s CPU 0.09s WALL ( 2 calls)
vexx : 2.44s CPU 3.47s WALL ( 10 calls)
exxenergy : 0.35s CPU 0.48s WALL ( 3 calls)
PWSCF : 5.76s CPU 7.77s WALL
This run was terminated on: 17:41:35 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
