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
|
Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:52
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 1 processors
Reading data from directory:
/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/pt4.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 325 221 69 12501 6843 1149
Check: negative/imaginary core charge= -0.000009 0.000000
===== INPUT FILE containing all the regions =====
GEOMETRY:
lattice parameter (alat) = 5.2300 a.u.
the volume = 404.6186 (a.u.)^3
the cross section = 27.3529 (a.u.)^2
l of the unit cell = 2.8284 (alat)
number of atoms/cell = 4
number of atomic types = 1
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 2.8284 )
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1)=( 0.0000 0.0000 2.8284 )
2 Pt tau( 2)=( 0.5000 0.5000 0.7071 )
3 Pt tau( 3)=( 0.0000 0.0000 1.4142 )
4 Pt tau( 4)=( 0.5000 0.5000 2.1213 )
nr1s = 18
nr2s = 18
nr3s = 48
nr1sx = 18
nr2sx = 18
nr3sx = 48
nr1 = 24
nr2 = 24
nr3 = 60
nr1x = 24
nr2x = 24
nr3x = 60
_______________________________
Radii of nonlocal spheres:
type ibeta ang. mom. radius (alat units)
Pt 1 2 0.6547
Pt 2 2 0.6547
Pt 3 2 0.6547
Pt 4 2 0.6547
Pt 5 1 0.6547
Pt 6 1 0.6547
----- General information -----
--- T calc. with identical leads (ikind=1) ---
Non magnetic calculation with spin-orbit
nrx = 18
nry = 18
nz1 = 11
energy0 = 0.0E+00
denergy = -2.0E-01
nenergy = 1
ecut2d = 2.5E+01
ewind = 4.0E+00
epsproj = 1.0E-07
number of k_|| points= 1
cryst. coord.
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
----- Information about left/right lead -----
nocros = 26
noins = 26
norb = 78
norbf = 78
nrz = 24
iorb type ibeta ang. mom. m position (alat)
1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000)
2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000)
3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000)
4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000)
5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000)
6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000)
7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000)
8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000)
9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000)
10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000)
11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000)
12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000)
13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000)
14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000)
15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000)
16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000)
17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000)
18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000)
19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000)
20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000)
21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000)
22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000)
23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000)
24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000)
25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000)
26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000)
27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071)
28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071)
29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071)
30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071)
31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071)
32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071)
33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071)
34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071)
35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071)
36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071)
37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071)
38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071)
39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071)
40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071)
41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071)
42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071)
43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071)
44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071)
45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071)
46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071)
47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071)
48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071)
49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071)
50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071)
51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071)
52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071)
53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142)
54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142)
55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142)
56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142)
57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142)
58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142)
59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142)
60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142)
61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142)
62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142)
63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142)
64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142)
65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142)
66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142)
67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142)
68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142)
69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142)
70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142)
71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142)
72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142)
73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142)
74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142)
75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142)
76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142)
77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142)
78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142)
k slab z(k) z(k+1) crossing(iorb=1,norb)
1 0.0000 0.0589 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
2 0.0589 0.1178 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
3 0.1178 0.1768 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
4 0.1768 0.2357 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
5 0.2357 0.2946 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
6 0.2946 0.3535 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
7 0.3535 0.4125 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
8 0.4125 0.4714 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
9 0.4714 0.5303 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
10 0.5303 0.5892 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
11 0.5892 0.6482 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
12 0.6482 0.7071 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
13 0.7071 0.7660 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
14 0.7660 0.8249 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
15 0.8249 0.8839 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
16 0.8839 0.9428 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
17 0.9428 1.0017 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
18 1.0017 1.0606 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
19 1.0606 1.1196 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
20 1.1196 1.1785 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
21 1.1785 1.2374 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
22 1.2374 1.2963 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
23 1.2963 1.3553 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
24 1.3553 1.4142 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
----- Information about scattering region -----
noins = 26
norb = 78
norbf = 78
nrz = 24
iorb type ibeta ang. mom. m position (alat)
1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000)
2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000)
3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000)
4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000)
5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000)
6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000)
7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000)
8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000)
9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000)
10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000)
11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000)
12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000)
13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000)
14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000)
15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000)
16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000)
17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000)
18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000)
19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000)
20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000)
21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000)
22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000)
23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000)
24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000)
25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000)
26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000)
27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071)
28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071)
29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071)
30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071)
31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071)
32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071)
33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071)
34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071)
35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071)
36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071)
37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071)
38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071)
39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071)
40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071)
41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071)
42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071)
43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071)
44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071)
45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071)
46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071)
47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071)
48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071)
49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071)
50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071)
51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071)
52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071)
53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142)
54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142)
55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142)
56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142)
57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142)
58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142)
59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142)
60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142)
61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142)
62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142)
63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142)
64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142)
65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142)
66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142)
67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142)
68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142)
69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142)
70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142)
71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142)
72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142)
73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142)
74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142)
75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142)
76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142)
77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142)
78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142)
k slab z(k) z(k+1) crossing(iorb=1,norb)
1 0.0000 0.0589 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
2 0.0589 0.1179 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
3 0.1179 0.1768 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
4 0.1768 0.2357 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
5 0.2357 0.2946 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
6 0.2946 0.3536 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
7 0.3536 0.4125 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
8 0.4125 0.4714 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
9 0.4714 0.5303 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
10 0.5303 0.5893 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
11 0.5893 0.6482 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
12 0.6482 0.7071 0.0589 111111111111111111111111111111111111111111111111111100000000000000000000000000
13 0.7071 0.7660 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
14 0.7660 0.8250 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
15 0.8250 0.8839 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
16 0.8839 0.9428 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
17 0.9428 1.0017 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
18 1.0017 1.0607 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
19 1.0607 1.1196 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
20 1.1196 1.1785 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
21 1.1785 1.2374 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
22 1.2374 1.2963 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
23 1.2963 1.3553 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
24 1.3553 1.4142 0.0589 000000000000000000000000001111111111111111111111111111111111111111111111111111
ngper, shell number = 57 11
ngper, ngper*npol, n2d = 57 114 108
--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
--- ie = 1 ik = 1
Nchannels of the left tip = 8
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0861024 0.0000006 0.0000000
-0.0861024 0.0000006 0.0000000
-0.0960538 0.0000009 0.0000000
-0.0960538 0.0000009 0.0000000
-0.2110361 0.0000002 0.0000000
-0.2110361 0.0000002 0.0000000
-0.3729527 0.0000004 0.0000000
-0.3729527 0.0000004 0.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0861023 0.0000006 0.0000000
0.0861023 0.0000006 0.0000000
0.0960538 0.0000009 0.0000000
0.0960538 0.0000009 0.0000000
0.2110361 0.0000002 0.0000000
0.2110361 0.0000002 0.0000000
0.3729527 0.0000004 0.0000000
0.3729527 0.0000004 0.0000000
to transmit
Band j to band i transmissions and reflections:
j i |T_ij|^2 |R_ij|^2
1 --> 1 1.00000 0.00000
1 --> 2 0.00000 0.00000
1 --> 3 0.00000 0.00000
1 --> 4 0.00000 0.00000
1 --> 5 0.00000 0.00000
1 --> 6 0.00000 0.00000
1 --> 7 0.00000 0.00000
1 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
2 --> 1 0.00000 0.00000
2 --> 2 1.00000 0.00000
2 --> 3 0.00000 0.00000
2 --> 4 0.00000 0.00000
2 --> 5 0.00000 0.00000
2 --> 6 0.00000 0.00000
2 --> 7 0.00000 0.00000
2 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
3 --> 1 0.00000 0.00000
3 --> 2 0.00000 0.00000
3 --> 3 1.00000 0.00000
3 --> 4 0.00000 0.00000
3 --> 5 0.00000 0.00000
3 --> 6 0.00000 0.00000
3 --> 7 0.00000 0.00000
3 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
4 --> 1 0.00000 0.00000
4 --> 2 0.00000 0.00000
4 --> 3 0.00000 0.00000
4 --> 4 1.00000 0.00000
4 --> 5 0.00000 0.00000
4 --> 6 0.00000 0.00000
4 --> 7 0.00000 0.00000
4 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
5 --> 1 0.00000 0.00000
5 --> 2 0.00000 0.00000
5 --> 3 0.00000 0.00000
5 --> 4 0.00000 0.00000
5 --> 5 1.00000 0.00000
5 --> 6 0.00000 0.00000
5 --> 7 0.00000 0.00000
5 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
6 --> 1 0.00000 0.00000
6 --> 2 0.00000 0.00000
6 --> 3 0.00000 0.00000
6 --> 4 0.00000 0.00000
6 --> 5 0.00000 0.00000
6 --> 6 1.00000 0.00000
6 --> 7 0.00000 0.00000
6 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
7 --> 1 0.00000 0.00000
7 --> 2 0.00000 0.00000
7 --> 3 0.00000 0.00000
7 --> 4 0.00000 0.00000
7 --> 5 0.00000 0.00000
7 --> 6 0.00000 0.00000
7 --> 7 1.00000 0.00000
7 --> 8 0.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
8 --> 1 0.00000 0.00000
8 --> 2 0.00000 0.00000
8 --> 3 0.00000 0.00000
8 --> 4 0.00000 0.00000
8 --> 5 0.00000 0.00000
8 --> 6 0.00000 0.00000
8 --> 7 0.00000 0.00000
8 --> 8 1.00000 0.00000
Total T_j, R_j = 1.00000 0.00000
E-Ef(ev), T = 0.0000000 7.9999966
T_tot 0.00000 0.80000E+01
PWCOND : 11.60s CPU 11.67s WALL
init : 0.61s CPU 0.66s WALL ( 1 calls)
poten : 0.00s CPU 0.01s WALL ( 1 calls)
local : 0.26s CPU 0.27s WALL ( 1 calls)
scatter_forw : 10.20s CPU 10.20s WALL ( 2 calls)
compbs : 0.47s CPU 0.48s WALL ( 1 calls)
compbs_2 : 0.34s CPU 0.34s WALL ( 1 calls)
|
