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
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
|
Program PWSCF v.6.3 starts on 7Sep2018 at 11: 6:35
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
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 53 53 15 718 718 119
Max 54 54 16 719 719 122
Sum 431 431 127 5751 5751 965
bravais-lattice index = 5
lattice parameter (alat) = 8.8800 a.u.
unit-cell volume = 472.3570 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 30.00
number of Kohn-Sham states= 38
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 = LDA ( 1 1 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.880000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.530000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.484768 -0.279881 0.828654 )
a(2) = ( 0.000000 0.559762 0.828654 )
a(3) = ( -0.484768 -0.279881 0.828654 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.031421 -0.595491 0.402259 )
b(2) = ( 0.000000 1.190983 0.402259 )
b(3) = ( -1.031421 -0.595491 0.402259 )
PseudoPot. # 1 for Bi read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Bi.rel-pz-d-mt.UPF
MD5 check sum: db638815d520b6a6d574531626be9517
Pseudo is Norm-conserving, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.5.1.1 svn rev. 11302
Using radial grid of 1283 points, 4 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
Bi 15.00 208.98038 Bi( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Bi tau( 1) = ( 0.2355889 0.2355889 0.2355889 )
2 Bi tau( 2) = ( -0.2355889 -0.2355889 -0.2355889 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000
k( 3) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000
k( 4) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000
k( 5) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000
k( 7) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000
k( 8) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000
Dense grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25)
Estimated max dynamical RAM per process > 4.79 MB
Estimated total dynamical RAM > 38.33 MB
Initial potential from superposition of free atoms
starting charge 29.99866, renormalised to 30.00000
negative rho (up, down): 8.792E-03 0.000E+00
Starting wfcs are 36 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
negative rho (up, down): 2.521E-03 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -263.72341540 Ry
Harris-Foulkes estimate = -266.34103820 Ry
estimated scf accuracy < 3.67849762 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 7.757E-04 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -264.44549593 Ry
Harris-Foulkes estimate = -264.62826241 Ry
estimated scf accuracy < 0.31884418 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -264.49280259 Ry
Harris-Foulkes estimate = -264.49919325 Ry
estimated scf accuracy < 0.01588327 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-05, avg # of iterations = 2.4
total cpu time spent up to now is 1.1 secs
total energy = -264.49387287 Ry
Harris-Foulkes estimate = -264.49534103 Ry
estimated scf accuracy < 0.00258940 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.63E-06, avg # of iterations = 2.2
total cpu time spent up to now is 1.3 secs
total energy = -264.49447719 Ry
Harris-Foulkes estimate = -264.49450808 Ry
estimated scf accuracy < 0.00008400 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.80E-07, avg # of iterations = 2.6
total cpu time spent up to now is 1.5 secs
total energy = -264.49448991 Ry
Harris-Foulkes estimate = -264.49449096 Ry
estimated scf accuracy < 0.00000187 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -264.49449024 Ry
Harris-Foulkes estimate = -264.49449045 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -264.49449031 Ry
Harris-Foulkes estimate = -264.49449031 Ry
estimated scf accuracy < 3.5E-09 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -264.49449031 Ry
Harris-Foulkes estimate = -264.49449031 Ry
estimated scf accuracy < 4.5E-10 Ry
iteration # 10 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-12, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev):
-8.1583 -8.1583 -7.5771 -7.5771 -7.4235 -7.4235 -7.1491 -7.1491
-7.0465 -7.0465 -6.6763 -6.6763 -6.6327 -6.6327 -6.1092 -6.1092
-6.0269 -6.0269 -5.7512 -5.7512 -4.3863 -4.3863 1.3490 1.3490
6.2832 6.2832 8.6806 8.6806 9.5206 9.5206 10.2333 10.2333
12.4698 12.4698 13.6345 13.6345 14.9016 14.9016
k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
-8.0396 -8.0396 -7.7846 -7.7846 -7.7222 -7.7222 -7.5976 -7.5976
-7.2773 -7.2773 -7.1210 -7.1210 -7.0824 -7.0824 -6.6623 -6.6623
-6.6080 -6.6080 -6.4170 -6.4170 -2.5734 -2.5734 -1.5604 -1.5604
6.5963 6.5963 7.3887 7.3887 9.2790 9.2790 9.5222 9.5222
12.5383 12.5383 12.7937 12.7937 17.1491 17.1491
k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
-7.9235 -7.9235 -7.8822 -7.8822 -7.3928 -7.3928 -7.3387 -7.3387
-7.0106 -7.0106 -6.9278 -6.9278 -6.5569 -6.5569 -6.5322 -6.5322
-6.4040 -6.4040 -6.3260 -6.3260 -2.4828 -2.4828 -1.0476 -1.0476
5.4055 5.4055 5.5879 5.5879 8.0378 8.0378 10.9118 10.9118
14.7534 14.7534 15.5782 15.5782 16.7991 16.7991
k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev):
-7.7423 -7.7423 -7.7419 -7.7419 -7.5316 -7.5316 -7.4320 -7.4320
-7.0764 -7.0764 -7.0041 -7.0041 -6.6123 -6.6123 -6.4518 -6.4518
-6.3628 -6.3628 -6.3084 -6.3084 -2.7096 -2.7096 -1.6423 -1.6423
6.8292 6.8292 7.5826 7.5826 9.6237 9.6237 9.7355 9.7355
12.6868 12.6868 12.9279 12.9279 17.0855 17.0856
k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
-7.9586 -7.9586 -7.9396 -7.9396 -7.7115 -7.7115 -7.6412 -7.6412
-7.2614 -7.2614 -7.1797 -7.1797 -6.8464 -6.8464 -6.8055 -6.8055
-6.5130 -6.5130 -6.4898 -6.4898 -2.8310 -2.8310 -1.1663 -1.1663
6.4732 6.4732 7.3398 7.3398 9.1825 9.1825 9.6747 9.6747
12.3369 12.3369 12.8984 12.8984 16.9498 16.9498
k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev):
-8.0350 -8.0350 -7.9319 -7.9319 -7.8336 -7.8336 -7.5789 -7.5789
-7.3332 -7.3332 -7.0008 -7.0008 -6.9907 -6.9907 -6.6372 -6.6372
-6.5650 -6.5650 -6.3679 -6.3679 -3.7086 -3.7086 0.4008 0.4008
6.5314 6.5314 6.5761 6.5761 8.8537 8.8537 10.3638 10.3638
11.5071 11.5071 11.7888 11.7888 16.2708 16.2708
k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev):
-8.2458 -8.2458 -7.5341 -7.5341 -7.4582 -7.4582 -7.2371 -7.2371
-7.1799 -7.1799 -6.8332 -6.8332 -6.7888 -6.7888 -6.5585 -6.5585
-6.3933 -6.3933 -6.0804 -6.0804 -2.4984 -2.4984 -1.0625 -1.0625
5.4556 5.4556 5.7854 5.7854 7.8446 7.8446 10.9579 10.9579
14.5343 14.5343 15.4421 15.4421 16.6287 16.6287
k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
-8.1750 -8.1750 -7.6555 -7.6555 -7.6107 -7.6107 -7.1712 -7.1712
-7.1329 -7.1329 -6.8288 -6.8288 -6.7420 -6.7420 -6.4642 -6.4642
-6.3650 -6.3650 -6.1592 -6.1592 -2.7102 -2.7102 -0.6716 -0.6716
5.2492 5.2492 5.5050 5.5050 8.1929 8.1929 10.7120 10.7120
14.9997 14.9997 15.4027 15.4027 16.9925 16.9925
the Fermi energy is 9.5920 ev
! total energy = -264.49449031 Ry
Harris-Foulkes estimate = -264.49449031 Ry
estimated scf accuracy < 1.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -96.57821062 Ry
hartree contribution = 64.81689206 Ry
xc contribution = -31.15273795 Ry
ewald contribution = -201.57852062 Ry
smearing contrib. (-TS) = -0.00191318 Ry
convergence has been achieved in 10 iterations
Writing output data file Bi.save/
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
electrons : 1.92s CPU 1.96s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.72s CPU 1.75s WALL ( 10 calls)
sum_band : 0.19s CPU 0.20s WALL ( 10 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 168 calls)
cegterg : 1.67s CPU 1.71s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.03s CPU 1.06s WALL ( 276 calls)
g_psi : 0.00s CPU 0.01s WALL ( 188 calls)
cdiaghg : 0.53s CPU 0.54s WALL ( 268 calls)
Called by h_psi:
h_psi:pot : 1.03s CPU 1.05s WALL ( 276 calls)
h_psi:calbec : 0.03s CPU 0.02s WALL ( 276 calls)
vloc_psi : 0.97s CPU 1.00s WALL ( 276 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 276 calls)
General routines
calbec : 0.03s CPU 0.02s WALL ( 276 calls)
fft : 0.00s CPU 0.00s WALL ( 62 calls)
ffts : 0.00s CPU 0.00s WALL ( 40 calls)
fftw : 1.03s CPU 1.05s WALL ( 40064 calls)
Parallel routines
fft_scatt_xy : 0.15s CPU 0.15s WALL ( 40166 calls)
fft_scatt_yz : 0.39s CPU 0.40s WALL ( 40166 calls)
PWSCF : 2.15s CPU 2.22s WALL
This run was terminated on: 11: 6:38 7Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
