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
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
|
Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:58:24
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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 Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized
file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized
gamma-point specific algorithms are used
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 150 150 36 9855 9855 1208
Max 153 153 39 9858 9858 1219
Sum 303 303 75 19713 19713 2427
bravais-lattice index = 0
lattice parameter (alat) = 10.3151 a.u.
unit-cell volume = 1164.1169 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 45.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 10.315100 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 0.000000 )
a(2) = ( 0.000000 0.707107 0.000000 )
a(3) = ( 0.000000 0.000000 3.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 2.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.414214 0.000000 )
b(3) = ( 0.000000 0.000000 0.333333 )
PseudoPot. # 1 for Rh read from file:
/home/pietro/espresso-svn/pseudo/Rh.pbe-rrkjus_lb.UPF
MD5 check sum: 3bfcc64d8e7ab8bb9276227604551c72
Pseudo is Ultrasoft, Zval = 9.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1491 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Rh read from file:
/home/pietro/espresso-svn/pseudo/Rhs.pbe-rrkjus_lb.UPF
MD5 check sum: 954e0d0f6abefe0e4771132aa4dc23b1
Pseudo is Ultrasoft, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1491 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Rh 9.00 1.00000 Rh( 1.00)
Rhs 10.00 1.00000 Rh( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Rh tau( 1) = ( 0.2500000 0.3500000 0.5000000 )
2 Rh tau( 2) = ( 0.0000000 0.0000000 0.2500000 )
3 Rh tau( 3) = ( 0.2500000 0.3500000 0.0000000 )
4 Rh tau( 4) = ( 0.0000000 0.0000000 -0.2500000 )
5 Rh tau( 5) = ( 0.2500000 0.3500000 -0.5000000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 9857 G-vectors FFT dimensions: ( 18, 24, 100)
Estimated max dynamical RAM per process > 6.71MB
Estimated total allocated dynamical RAM > 13.42MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.008981
starting charge 44.94023, renormalised to 45.00000
negative rho (up, down): 8.993E-03 0.000E+00
Starting wfc are 30 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 17.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 1.019E-02 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -217.17802364 Ry
Harris-Foulkes estimate = -222.22605062 Ry
estimated scf accuracy < 10.42090633 Ry
iteration # 2 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 1.121E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -211.95783236 Ry
Harris-Foulkes estimate = -233.51974148 Ry
estimated scf accuracy < 222.34322052 Ry
iteration # 3 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 1.175E-03 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -221.57030608 Ry
Harris-Foulkes estimate = -222.36392160 Ry
estimated scf accuracy < 9.78829666 Ry
iteration # 4 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 1.309E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -221.25766357 Ry
Harris-Foulkes estimate = -221.67382240 Ry
estimated scf accuracy < 4.08473040 Ry
iteration # 5 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.08E-03, avg # of iterations = 1.0
negative rho (up, down): 1.371E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -221.35925074 Ry
Harris-Foulkes estimate = -221.36660481 Ry
estimated scf accuracy < 0.67444135 Ry
iteration # 6 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-03, avg # of iterations = 6.0
negative rho (up, down): 1.425E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -221.61196753 Ry
Harris-Foulkes estimate = -221.69510991 Ry
estimated scf accuracy < 2.06678132 Ry
iteration # 7 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-03, avg # of iterations = 1.0
negative rho (up, down): 1.600E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -221.64265827 Ry
Harris-Foulkes estimate = -221.75721590 Ry
estimated scf accuracy < 9.34950610 Ry
iteration # 8 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-03, avg # of iterations = 2.0
negative rho (up, down): 1.551E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -221.55544727 Ry
Harris-Foulkes estimate = -221.84063252 Ry
estimated scf accuracy < 9.06973841 Ry
iteration # 9 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-03, avg # of iterations = 1.0
negative rho (up, down): 1.591E-03 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -221.60007541 Ry
Harris-Foulkes estimate = -221.62802010 Ry
estimated scf accuracy < 1.96167500 Ry
iteration # 10 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-03, avg # of iterations = 1.0
negative rho (up, down): 1.610E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -221.58444272 Ry
Harris-Foulkes estimate = -221.60707730 Ry
estimated scf accuracy < 0.96318353 Ry
iteration # 11 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-03, avg # of iterations = 1.0
negative rho (up, down): 2.454E-03 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -221.56873937 Ry
Harris-Foulkes estimate = -221.59314257 Ry
estimated scf accuracy < 0.31534377 Ry
iteration # 12 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.01E-04, avg # of iterations = 1.0
negative rho (up, down): 3.370E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
total energy = -221.56592948 Ry
Harris-Foulkes estimate = -221.57870771 Ry
estimated scf accuracy < 0.16941229 Ry
iteration # 13 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.76E-04, avg # of iterations = 1.0
negative rho (up, down): 1.150E-02 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -221.56927957 Ry
Harris-Foulkes estimate = -221.57420204 Ry
estimated scf accuracy < 0.04745756 Ry
iteration # 14 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 1.0
negative rho (up, down): 1.302E-02 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -221.56802776 Ry
Harris-Foulkes estimate = -221.57277181 Ry
estimated scf accuracy < 0.06220705 Ry
iteration # 15 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 1.0
negative rho (up, down): 1.422E-02 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -221.57084552 Ry
Harris-Foulkes estimate = -221.57118863 Ry
estimated scf accuracy < 0.00655274 Ry
iteration # 16 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.46E-05, avg # of iterations = 3.0
negative rho (up, down): 1.458E-02 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -221.57116073 Ry
Harris-Foulkes estimate = -221.57126146 Ry
estimated scf accuracy < 0.00255151 Ry
iteration # 17 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
negative rho (up, down): 1.477E-02 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -221.57120592 Ry
Harris-Foulkes estimate = -221.57122713 Ry
estimated scf accuracy < 0.00063122 Ry
iteration # 18 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.40E-06, avg # of iterations = 1.0
negative rho (up, down): 1.505E-02 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -221.57120407 Ry
Harris-Foulkes estimate = -221.57122982 Ry
estimated scf accuracy < 0.00062291 Ry
iteration # 19 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.38E-06, avg # of iterations = 1.0
negative rho (up, down): 1.451E-02 0.000E+00
total cpu time spent up to now is 3.2 secs
total energy = -221.57121100 Ry
Harris-Foulkes estimate = -221.57123201 Ry
estimated scf accuracy < 0.00028785 Ry
iteration # 20 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.40E-07, avg # of iterations = 1.0
negative rho (up, down): 1.435E-02 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -221.57121791 Ry
Harris-Foulkes estimate = -221.57122862 Ry
estimated scf accuracy < 0.00016072 Ry
iteration # 21 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.57E-07, avg # of iterations = 1.0
negative rho (up, down): 1.436E-02 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -221.57122432 Ry
Harris-Foulkes estimate = -221.57122493 Ry
estimated scf accuracy < 0.00001329 Ry
iteration # 22 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.95E-08, avg # of iterations = 2.0
negative rho (up, down): 1.430E-02 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -221.57122493 Ry
Harris-Foulkes estimate = -221.57122501 Ry
estimated scf accuracy < 0.00000206 Ry
iteration # 23 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.58E-09, avg # of iterations = 2.0
negative rho (up, down): 1.424E-02 0.000E+00
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1214 PWs) bands (ev):
-3.5072 -2.1304 -1.7310 -1.5873 -1.0306 -0.3418 -0.3235 -0.2613
-0.0917 0.3698 0.4883 0.8826 0.9381 0.9911 1.4184 1.6911
1.7932 1.9838 2.1284 2.4319 2.5103 2.6835 2.7568 3.0686
3.5104 3.5321 3.6274 4.2069
the Fermi energy is 2.8152 ev
! total energy = -221.57122492 Ry
Harris-Foulkes estimate = -221.57122507 Ry
estimated scf accuracy < 0.00000058 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1139.18625655 Ry
hartree contribution = 596.92768566 Ry
xc contribution = -40.82224290 Ry
ewald contribution = 361.50730390 Ry
smearing contrib. (-TS) = 0.00228497 Ry
convergence has been achieved in 23 iterations
Writing output data file Rh011.save
init_run : 0.90s CPU 0.90s WALL ( 1 calls)
electrons : 2.66s CPU 2.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.12s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 1.12s CPU 1.13s WALL ( 23 calls)
sum_band : 0.67s CPU 0.67s WALL ( 23 calls)
v_of_rho : 0.34s CPU 0.34s WALL ( 24 calls)
newd : 0.53s CPU 0.53s WALL ( 24 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 47 calls)
regterg : 1.10s CPU 1.10s WALL ( 23 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 23 calls)
addusdens : 0.48s CPU 0.48s WALL ( 23 calls)
Called by *egterg:
h_psi : 0.64s CPU 0.64s WALL ( 69 calls)
s_psi : 0.07s CPU 0.07s WALL ( 69 calls)
g_psi : 0.00s CPU 0.00s WALL ( 45 calls)
rdiaghg : 0.08s CPU 0.07s WALL ( 68 calls)
Called by h_psi:
h_psi:pot : 0.64s CPU 0.64s WALL ( 69 calls)
h_psi:calbec : 0.17s CPU 0.16s WALL ( 69 calls)
vloc_psi : 0.41s CPU 0.41s WALL ( 69 calls)
add_vuspsi : 0.05s CPU 0.07s WALL ( 69 calls)
General routines
calbec : 0.24s CPU 0.23s WALL ( 92 calls)
fft : 0.11s CPU 0.12s WALL ( 310 calls)
fftw : 0.44s CPU 0.46s WALL ( 1838 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.06s CPU 0.09s WALL ( 2148 calls)
PWSCF : 3.64s CPU 3.65s WALL
This run was terminated on: 9:58:28 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
