mirror of https://gitlab.com/QEF/q-e.git
Changed reference files of example12 and example22 (A. Smogunov)
(this commit was lost when the repository was moved to qe-forge) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5456 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
dc01cf6f6a
commit
2c1805e36e
File diff suppressed because it is too large
Load Diff
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@ -1,6 +1,6 @@
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Program POST-PROC v.4.0 starts ...
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Today is 28Apr2008 at 15:54:21
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Program POST-PROC v.4.1CVS starts ...
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Today is 26Feb2009 at 17: 9: 7
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===== INPUT FILE containing the left lead =====
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@ -43,6 +43,7 @@
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type ibeta ang. mom. radius (a_0 units)
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Al 1 0 0.2260
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Al 2 1 0.2561
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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===== INPUT FILE containing the scat. region =====
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@ -148,7 +149,7 @@
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noins = 16
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norb = 24
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norbf = 24
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nrz = 73
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nrz = 72
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iorb type ibeta ang. mom. m position (a_0)
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1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)
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@ -176,459 +177,602 @@
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23 1 2 1 2 taunew( 23)=( 0.0000 0.0000 1.8750)
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24 1 2 1 3 taunew( 24)=( 0.0000 0.0000 1.8750)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0257 0.0257 111100000000000000000000
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||||
2 0.0257 0.0514 0.0257 111100000000000000000000
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||||
3 0.0514 0.0771 0.0257 111100000000000000000000
|
||||
4 0.0771 0.1027 0.0257 111100000000000000000000
|
||||
5 0.1027 0.1284 0.0257 111101110000000000000000
|
||||
6 0.1284 0.1541 0.0257 111111110000000000000000
|
||||
7 0.1541 0.1798 0.0257 111111110000000000000000
|
||||
8 0.1798 0.2055 0.0257 111111110000000000000000
|
||||
9 0.2055 0.2312 0.0257 111111110000000000000000
|
||||
10 0.2312 0.2568 0.0257 011111110000000000000000
|
||||
11 0.2568 0.2825 0.0257 000011110000000000000000
|
||||
12 0.2825 0.3082 0.0257 000011110000000000000000
|
||||
13 0.3082 0.3339 0.0257 000011110000000000000000
|
||||
14 0.3339 0.3596 0.0257 000011110000000000000000
|
||||
15 0.3596 0.3853 0.0257 000011110000000000000000
|
||||
16 0.3853 0.4110 0.0257 000011110000000000000000
|
||||
17 0.4110 0.4366 0.0257 000011110000000000000000
|
||||
18 0.4366 0.4623 0.0257 000011110000000000000000
|
||||
19 0.4623 0.4880 0.0257 000011110000000000000000
|
||||
20 0.4880 0.5137 0.0257 000011110111000000000000
|
||||
21 0.5137 0.5394 0.0257 000011111111000000000000
|
||||
22 0.5394 0.5651 0.0257 000011111111000000000000
|
||||
23 0.5651 0.5908 0.0257 000011111111000000000000
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||||
24 0.5908 0.6164 0.0257 000011111111000000000000
|
||||
25 0.6164 0.6421 0.0257 000001111111000000000000
|
||||
26 0.6421 0.6678 0.0257 000000001111000000000000
|
||||
27 0.6678 0.6935 0.0257 000000001111000000000000
|
||||
28 0.6935 0.7192 0.0257 000000001111000000000000
|
||||
29 0.7192 0.7449 0.0257 000000001111000000000000
|
||||
30 0.7449 0.7705 0.0257 000000001111000000000000
|
||||
31 0.7705 0.7962 0.0257 000000001111000000000000
|
||||
32 0.7962 0.8219 0.0257 000000001111000000000000
|
||||
33 0.8219 0.8476 0.0257 000000001111000000000000
|
||||
34 0.8476 0.8733 0.0257 000000001111011100000000
|
||||
35 0.8733 0.8990 0.0257 000000001111111100000000
|
||||
36 0.8990 0.9247 0.0257 000000001111111100000000
|
||||
37 0.9247 0.9503 0.0257 000000001111111100000000
|
||||
38 0.9503 0.9760 0.0257 000000001111111100000000
|
||||
39 0.9760 1.0017 0.0257 000000001111111100000000
|
||||
40 1.0017 1.0274 0.0257 000000000111111100000000
|
||||
41 1.0274 1.0531 0.0257 000000000000111100000000
|
||||
42 1.0531 1.0788 0.0257 000000000000111100000000
|
||||
43 1.0788 1.1045 0.0257 000000000000111100000000
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||||
44 1.1045 1.1301 0.0257 000000000000111100000000
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||||
45 1.1301 1.1558 0.0257 000000000000111100000000
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46 1.1558 1.1815 0.0257 000000000000111100000000
|
||||
47 1.1815 1.2072 0.0257 000000000000111100000000
|
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48 1.2072 1.2329 0.0257 000000000000111100000000
|
||||
49 1.2329 1.2586 0.0257 000000000000111101110000
|
||||
50 1.2586 1.2842 0.0257 000000000000111111110000
|
||||
51 1.2842 1.3099 0.0257 000000000000111111110000
|
||||
52 1.3099 1.3356 0.0257 000000000000111111110000
|
||||
53 1.3356 1.3613 0.0257 000000000000111111110000
|
||||
54 1.3613 1.3870 0.0257 000000000000011111110000
|
||||
55 1.3870 1.4127 0.0257 000000000000000011110000
|
||||
56 1.4127 1.4384 0.0257 000000000000000011110000
|
||||
57 1.4384 1.4640 0.0257 000000000000000011110000
|
||||
58 1.4640 1.4897 0.0257 000000000000000011110000
|
||||
59 1.4897 1.5154 0.0257 000000000000000011110000
|
||||
60 1.5154 1.5411 0.0257 000000000000000011110000
|
||||
61 1.5411 1.5668 0.0257 000000000000000011110000
|
||||
62 1.5668 1.5925 0.0257 000000000000000011110000
|
||||
63 1.5925 1.6182 0.0257 000000000000000011110000
|
||||
64 1.6182 1.6438 0.0257 000000000000000011110111
|
||||
65 1.6438 1.6695 0.0257 000000000000000011111111
|
||||
66 1.6695 1.6952 0.0257 000000000000000011111111
|
||||
67 1.6952 1.7209 0.0257 000000000000000011111111
|
||||
68 1.7209 1.7466 0.0257 000000000000000011111111
|
||||
69 1.7466 1.7723 0.0257 000000000000000001111111
|
||||
70 1.7723 1.7979 0.0257 000000000000000000001111
|
||||
71 1.7979 1.8236 0.0257 000000000000000000001111
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||||
72 1.8236 1.8493 0.0257 000000000000000000001111
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||||
73 1.8493 1.8750 0.0257 000000000000000000001111
|
||||
1 0.0000 0.0260 0.0260 111100000000000000000000
|
||||
2 0.0260 0.0521 0.0260 111100000000000000000000
|
||||
3 0.0521 0.0781 0.0260 111100000000000000000000
|
||||
4 0.0781 0.1042 0.0260 111100000000000000000000
|
||||
5 0.1042 0.1302 0.0260 111101110000000000000000
|
||||
6 0.1302 0.1562 0.0260 111111110000000000000000
|
||||
7 0.1562 0.1823 0.0260 111111110000000000000000
|
||||
8 0.1823 0.2083 0.0260 111111110000000000000000
|
||||
9 0.2083 0.2344 0.0260 111111110000000000000000
|
||||
10 0.2344 0.2604 0.0260 011111110000000000000000
|
||||
11 0.2604 0.2865 0.0260 000011110000000000000000
|
||||
12 0.2865 0.3125 0.0260 000011110000000000000000
|
||||
13 0.3125 0.3385 0.0260 000011110000000000000000
|
||||
14 0.3385 0.3646 0.0260 000011110000000000000000
|
||||
15 0.3646 0.3906 0.0260 000011110000000000000000
|
||||
16 0.3906 0.4167 0.0260 000011110000000000000000
|
||||
17 0.4167 0.4427 0.0260 000011110000000000000000
|
||||
18 0.4427 0.4688 0.0260 000011110000000000000000
|
||||
19 0.4688 0.4948 0.0260 000011110000000000000000
|
||||
20 0.4948 0.5208 0.0260 000011110111000000000000
|
||||
21 0.5208 0.5469 0.0260 000011111111000000000000
|
||||
22 0.5469 0.5729 0.0260 000011111111000000000000
|
||||
23 0.5729 0.5990 0.0260 000011111111000000000000
|
||||
24 0.5990 0.6250 0.0260 000011111111000000000000
|
||||
25 0.6250 0.6510 0.0260 000001111111000000000000
|
||||
26 0.6510 0.6771 0.0260 000000001111000000000000
|
||||
27 0.6771 0.7031 0.0260 000000001111000000000000
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||||
28 0.7031 0.7292 0.0260 000000001111000000000000
|
||||
29 0.7292 0.7552 0.0260 000000001111000000000000
|
||||
30 0.7552 0.7812 0.0260 000000001111000000000000
|
||||
31 0.7812 0.8073 0.0260 000000001111000000000000
|
||||
32 0.8073 0.8333 0.0260 000000001111000000000000
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||||
33 0.8333 0.8594 0.0260 000000001111000000000000
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||||
34 0.8594 0.8854 0.0260 000000001111011100000000
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||||
35 0.8854 0.9115 0.0260 000000001111111100000000
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||||
36 0.9115 0.9375 0.0260 000000001111111100000000
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||||
37 0.9375 0.9635 0.0260 000000001111111100000000
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||||
38 0.9635 0.9896 0.0260 000000001111111100000000
|
||||
39 0.9896 1.0156 0.0260 000000000111111100000000
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40 1.0156 1.0417 0.0260 000000000000111100000000
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||||
41 1.0417 1.0677 0.0260 000000000000111100000000
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||||
42 1.0677 1.0938 0.0260 000000000000111100000000
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||||
43 1.0938 1.1198 0.0260 000000000000111100000000
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||||
44 1.1198 1.1458 0.0260 000000000000111100000000
|
||||
45 1.1458 1.1719 0.0260 000000000000111100000000
|
||||
46 1.1719 1.1979 0.0260 000000000000111100000000
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||||
47 1.1979 1.2240 0.0260 000000000000111100000000
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||||
48 1.2240 1.2500 0.0260 000000000000111101110000
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||||
49 1.2500 1.2760 0.0260 000000000000111111110000
|
||||
50 1.2760 1.3021 0.0260 000000000000111111110000
|
||||
51 1.3021 1.3281 0.0260 000000000000111111110000
|
||||
52 1.3281 1.3542 0.0260 000000000000111111110000
|
||||
53 1.3542 1.3802 0.0260 000000000000011111110000
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||||
54 1.3802 1.4062 0.0260 000000000000000011110000
|
||||
55 1.4062 1.4323 0.0260 000000000000000011110000
|
||||
56 1.4323 1.4583 0.0260 000000000000000011110000
|
||||
57 1.4583 1.4844 0.0260 000000000000000011110000
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||||
58 1.4844 1.5104 0.0260 000000000000000011110000
|
||||
59 1.5104 1.5365 0.0260 000000000000000011110000
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||||
60 1.5365 1.5625 0.0260 000000000000000011110000
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||||
61 1.5625 1.5885 0.0260 000000000000000011110000
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||||
62 1.5885 1.6146 0.0260 000000000000000011110000
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||||
63 1.6146 1.6406 0.0260 000000000000000011110111
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||||
64 1.6406 1.6667 0.0260 000000000000000011111111
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||||
65 1.6667 1.6927 0.0260 000000000000000011111111
|
||||
66 1.6927 1.7188 0.0260 000000000000000011111111
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||||
67 1.7188 1.7448 0.0260 000000000000000011111111
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||||
68 1.7448 1.7708 0.0260 000000000000000001111111
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||||
69 1.7708 1.7969 0.0260 000000000000000000001111
|
||||
70 1.7969 1.8229 0.0260 000000000000000000001111
|
||||
71 1.8229 1.8490 0.0260 000000000000000000001111
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||||
72 1.8490 1.8750 0.0260 000000000000000000001111
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k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
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ngper, shell number = 293 41
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ngper, n2d = 293 39
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ngper, n2d = 293 40
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Nchannels of the left tip = 4
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1235577 0.0000000 3.0000000
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0.3630283 0.0000000 3.0000000
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0.3631596 0.0000000 3.0000000
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-0.3805238 0.0000000 3.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1235577 0.0000000 3.0000000
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-0.3630283 0.0000000 3.0000000
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||||
-0.3631596 0.0000000 3.0000000
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0.3805238 0.0000000 3.0000000
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||||
|
||||
0.1235555 0.0000000 3.0000000
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||||
0.3630498 0.0000000 3.0000000
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0.3631302 0.0000000 3.0000000
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-0.3805249 0.0000000 3.0000000
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to transmit
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T_ij for propagating states:
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1 --> 1 0.9320295
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1 --> 2 0.0084882
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1 --> 3 0.0000005
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1 --> 4 0.0003034
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0.94082
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2 --> 1 0.0084882
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2 --> 2 0.5450006
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2 --> 3 0.0000213
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2 --> 4 0.0074821
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0.56099
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3 --> 1 0.0000005
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3 --> 2 0.0000213
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3 --> 3 0.9856337
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3 --> 4 0.0000005
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0.98566
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4 --> 1 0.0003034
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4 --> 2 0.0074821
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4 --> 3 0.0000005
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4 --> 4 0.9832939
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0.99108
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Band j to band i transmissions and reflections:
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j i |T_ij|^2 |R_ij|^2
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1 --> 1 0.93198 0.02050
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1 --> 2 0.00851 0.03855
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1 --> 3 0.00000 0.00000
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1 --> 4 0.00033 0.00012
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Total T_j, R_j = 0.94082 0.05918
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2 --> 1 0.00851 0.03856
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2 --> 2 0.54492 0.39603
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2 --> 3 0.00000 0.00000
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2 --> 4 0.00734 0.00462
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Total T_j, R_j = 0.56078 0.43922
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3 --> 1 0.00000 0.00000
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3 --> 2 0.00000 0.00000
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3 --> 3 0.98563 0.01436
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3 --> 4 0.00000 0.00000
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Total T_j, R_j = 0.98564 0.01436
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4 --> 1 0.00033 0.00012
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4 --> 2 0.00735 0.00462
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4 --> 3 0.00000 0.00000
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4 --> 4 0.98346 0.00411
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Total T_j, R_j = 0.99114 0.00886
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E-Ef(ev), T(x2 spins) = 3.0000000 6.9567574
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Eigenchannel decomposition:
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@ 1 3.00000 0.50233
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0.10855
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0.88102
|
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0.00006
|
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0.01037
|
||||
@ 2 3.00000 0.98568
|
||||
@ 1 3.00000 0.50215
|
||||
0.10853
|
||||
0.88114
|
||||
0.00001
|
||||
0.01033
|
||||
@ 2 3.00000 0.98564
|
||||
0.00000
|
||||
0.00006
|
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0.99994
|
||||
0.00001
|
||||
0.99999
|
||||
0.00000
|
||||
@ 3 3.00000 0.99323
|
||||
0.67620
|
||||
0.05616
|
||||
@ 3 3.00000 0.99326
|
||||
0.67989
|
||||
0.05668
|
||||
0.00000
|
||||
0.26764
|
||||
@ 4 3.00000 0.99731
|
||||
0.21525
|
||||
0.06275
|
||||
0.26343
|
||||
@ 4 3.00000 0.99733
|
||||
0.21158
|
||||
0.06218
|
||||
0.00000
|
||||
0.72199
|
||||
E-Ef(ev), T(x2 spins) = 3.0000000 6.9570996
|
||||
0.72624
|
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Nchannels of the left tip = 4
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0567293 0.0000000 2.7000000
|
||||
0.3455089 0.0000000 2.7000000
|
||||
0.3456462 0.0000000 2.7000000
|
||||
-0.3935962 0.0000000 2.7000000
|
||||
Left moving states:
|
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0567293 0.0000000 2.7000000
|
||||
-0.3455089 0.0000000 2.7000000
|
||||
-0.3456462 0.0000000 2.7000000
|
||||
0.3935962 0.0000000 2.7000000
|
||||
|
||||
0.0567245 0.0000000 2.7000000
|
||||
0.3456155 0.0000000 2.7000000
|
||||
0.3456155 0.0000000 2.7000000
|
||||
-0.3935973 0.0000000 2.7000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.7753737
|
||||
1 --> 2 0.0119935
|
||||
1 --> 3 0.0000022
|
||||
1 --> 4 0.0001581
|
||||
0.78753
|
||||
2 --> 1 0.0119935
|
||||
2 --> 2 0.5557972
|
||||
2 --> 3 0.0000567
|
||||
2 --> 4 0.0061334
|
||||
0.57398
|
||||
3 --> 1 0.0000022
|
||||
3 --> 2 0.0000567
|
||||
3 --> 3 0.9801373
|
||||
3 --> 4 0.0000011
|
||||
0.98020
|
||||
4 --> 1 0.0001581
|
||||
4 --> 2 0.0061334
|
||||
4 --> 3 0.0000011
|
||||
4 --> 4 0.9879888
|
||||
0.99428
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.77586 0.18658
|
||||
1 --> 2 0.01201 0.02508
|
||||
1 --> 3 0.00000 0.00000
|
||||
1 --> 4 0.00017 0.00030
|
||||
Total T_j, R_j = 0.78804 0.21196
|
||||
|
||||
2 --> 1 0.01201 0.02508
|
||||
2 --> 2 0.55561 0.39786
|
||||
2 --> 3 0.00001 0.00000
|
||||
2 --> 4 0.00602 0.00341
|
||||
Total T_j, R_j = 0.57365 0.42635
|
||||
|
||||
3 --> 1 0.00000 0.00000
|
||||
3 --> 2 0.00001 0.00001
|
||||
3 --> 3 0.98019 0.01979
|
||||
3 --> 4 0.00000 0.00000
|
||||
Total T_j, R_j = 0.98020 0.01980
|
||||
|
||||
4 --> 1 0.00017 0.00030
|
||||
4 --> 2 0.00602 0.00341
|
||||
4 --> 3 0.00000 0.00000
|
||||
4 --> 4 0.98812 0.00199
|
||||
Total T_j, R_j = 0.99430 0.00570
|
||||
|
||||
E-Ef(ev), T(x2 spins) = 2.7000000 6.6723963
|
||||
Eigenchannel decomposition:
|
||||
@ 1 2.70000 0.47822
|
||||
0.22863
|
||||
0.76385
|
||||
0.00014
|
||||
0.00738
|
||||
@ 2 2.70000 0.87919
|
||||
0.77128
|
||||
0.22716
|
||||
0.00004
|
||||
0.00152
|
||||
@ 3 2.70000 0.98027
|
||||
@ 1 2.70000 0.47813
|
||||
0.22800
|
||||
0.76465
|
||||
0.00002
|
||||
0.00733
|
||||
@ 2 2.70000 0.87955
|
||||
0.77191
|
||||
0.22655
|
||||
0.00001
|
||||
0.00153
|
||||
@ 3 2.70000 0.98021
|
||||
0.00000
|
||||
0.00019
|
||||
0.99981
|
||||
0.00003
|
||||
0.99997
|
||||
0.00000
|
||||
@ 4 2.70000 0.99830
|
||||
0.00009
|
||||
0.00880
|
||||
0.00877
|
||||
0.00000
|
||||
0.99111
|
||||
E-Ef(ev), T(x2 spins) = 2.7000000 6.6719746
|
||||
0.99114
|
||||
Nchannels of the left tip = 3
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3333253 0.0000000 2.5000000
|
||||
0.3334672 0.0000000 2.5000000
|
||||
-0.4023524 0.0000000 2.5000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3333253 0.0000000 2.5000000
|
||||
-0.3334672 0.0000000 2.5000000
|
||||
0.4023524 0.0000000 2.5000000
|
||||
|
||||
0.3334355 0.0000000 2.5000000
|
||||
0.3334355 0.0000000 2.5000000
|
||||
-0.4023536 0.0000000 2.5000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.5224830
|
||||
1 --> 2 0.0002248
|
||||
1 --> 3 0.0060618
|
||||
0.52877
|
||||
2 --> 1 0.0002248
|
||||
2 --> 2 0.9761133
|
||||
2 --> 3 0.0000041
|
||||
0.97634
|
||||
3 --> 1 0.0060618
|
||||
3 --> 2 0.0000041
|
||||
3 --> 3 0.9891049
|
||||
0.99517
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.52224 0.46801
|
||||
1 --> 2 0.00003 0.00000
|
||||
1 --> 3 0.00592 0.00380
|
||||
Total T_j, R_j = 0.52818 0.47182
|
||||
|
||||
2 --> 1 0.00003 0.00004
|
||||
2 --> 2 0.97652 0.02341
|
||||
2 --> 3 0.00000 0.00000
|
||||
Total T_j, R_j = 0.97655 0.02345
|
||||
|
||||
3 --> 1 0.00592 0.00381
|
||||
3 --> 2 0.00000 0.00000
|
||||
3 --> 3 0.98927 0.00100
|
||||
Total T_j, R_j = 0.99519 0.00481
|
||||
|
||||
E-Ef(ev), T(x2 spins) = 2.5000000 4.9998453
|
||||
Eigenchannel decomposition:
|
||||
@ 1 2.50000 0.52442
|
||||
0.99082
|
||||
0.00067
|
||||
0.00851
|
||||
@ 2 2.50000 0.97665
|
||||
0.00068
|
||||
0.99932
|
||||
@ 1 2.50000 0.52414
|
||||
0.99148
|
||||
0.00008
|
||||
0.00844
|
||||
@ 2 2.50000 0.97658
|
||||
0.00008
|
||||
0.99992
|
||||
0.00000
|
||||
@ 3 2.50000 0.99921
|
||||
0.00851
|
||||
0.00001
|
||||
0.99149
|
||||
E-Ef(ev), T(x2 spins) = 2.5000000 5.0005652
|
||||
@ 3 2.50000 0.99920
|
||||
0.00844
|
||||
0.00000
|
||||
0.99156
|
||||
Nchannels of the left tip = 3
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2718674 0.0000000 1.6000000
|
||||
0.2720401 0.0000000 1.6000000
|
||||
-0.4444317 0.0000000 1.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2718674 0.0000000 1.6000000
|
||||
-0.2720401 0.0000000 1.6000000
|
||||
0.4444317 0.0000000 1.6000000
|
||||
|
||||
0.2718960 0.0000000 1.6000000
|
||||
0.2720017 0.0000000 1.6000000
|
||||
-0.4444332 0.0000000 1.6000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.4536798
|
||||
1 --> 2 0.0000143
|
||||
1 --> 3 0.0031850
|
||||
0.45688
|
||||
2 --> 1 0.0000143
|
||||
2 --> 2 0.9722551
|
||||
2 --> 3 0.0000001
|
||||
0.97227
|
||||
3 --> 1 0.0031850
|
||||
3 --> 2 0.0000001
|
||||
3 --> 3 0.9884461
|
||||
0.99163
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.45363 0.53834
|
||||
1 --> 2 0.00000 0.00000
|
||||
1 --> 3 0.00311 0.00491
|
||||
Total T_j, R_j = 0.45675 0.54325
|
||||
|
||||
2 --> 1 0.00000 0.00001
|
||||
2 --> 2 0.97242 0.02757
|
||||
2 --> 3 0.00000 0.00000
|
||||
Total T_j, R_j = 0.97242 0.02758
|
||||
|
||||
3 --> 1 0.00311 0.00491
|
||||
3 --> 2 0.00000 0.00000
|
||||
3 --> 3 0.98862 0.00336
|
||||
Total T_j, R_j = 0.99173 0.00827
|
||||
|
||||
E-Ef(ev), T(x2 spins) = 1.6000000 4.8418012
|
||||
Eigenchannel decomposition:
|
||||
@ 1 1.60000 0.45257
|
||||
@ 1 1.60000 0.45243
|
||||
0.99206
|
||||
0.00004
|
||||
0.00790
|
||||
@ 2 1.60000 0.97229
|
||||
0.00004
|
||||
0.99996
|
||||
0.00001
|
||||
0.00793
|
||||
@ 2 1.60000 0.97243
|
||||
0.00001
|
||||
0.99999
|
||||
0.00000
|
||||
@ 3 1.60000 0.99592
|
||||
0.00790
|
||||
@ 3 1.60000 0.99604
|
||||
0.00793
|
||||
0.00000
|
||||
0.99210
|
||||
E-Ef(ev), T(x2 spins) = 1.6000000 4.8415600
|
||||
0.99207
|
||||
Nchannels of the left tip = 3
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2216377 0.0000000 1.0000000
|
||||
0.2218490 0.0000000 1.0000000
|
||||
-0.4868280 0.0000000 1.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2216377 0.0000000 1.0000000
|
||||
-0.2218490 0.0000000 1.0000000
|
||||
0.4868280 0.0000000 1.0000000
|
||||
|
||||
0.2216729 0.0000000 1.0000000
|
||||
0.2218022 0.0000000 1.0000000
|
||||
-0.4868328 0.0000000 1.0000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.4174415
|
||||
1 --> 2 0.0000021
|
||||
1 --> 3 0.0006277
|
||||
0.41807
|
||||
2 --> 1 0.0000021
|
||||
2 --> 2 0.9896275
|
||||
2 --> 3 0.0000000
|
||||
0.98963
|
||||
3 --> 1 0.0006277
|
||||
3 --> 2 0.0000000
|
||||
3 --> 3 0.8095175
|
||||
0.81015
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.41760 0.57258
|
||||
1 --> 2 0.00000 0.00000
|
||||
1 --> 3 0.00066 0.00916
|
||||
Total T_j, R_j = 0.41826 0.58174
|
||||
|
||||
2 --> 1 0.00000 0.00000
|
||||
2 --> 2 0.98982 0.01018
|
||||
2 --> 3 0.00000 0.00000
|
||||
Total T_j, R_j = 0.98982 0.01018
|
||||
|
||||
3 --> 1 0.00066 0.00916
|
||||
3 --> 2 0.00000 0.00000
|
||||
3 --> 3 0.80872 0.18146
|
||||
Total T_j, R_j = 0.80938 0.19062
|
||||
|
||||
E-Ef(ev), T(x2 spins) = 1.0000000 4.4349286
|
||||
Eigenchannel decomposition:
|
||||
@ 1 1.00000 0.41552
|
||||
0.99357
|
||||
@ 1 1.00000 0.41568
|
||||
0.99348
|
||||
0.00000
|
||||
0.00642
|
||||
@ 2 1.00000 0.81270
|
||||
0.00642
|
||||
0.00651
|
||||
@ 2 1.00000 0.81196
|
||||
0.00651
|
||||
0.00000
|
||||
0.99358
|
||||
@ 3 1.00000 0.98963
|
||||
0.99349
|
||||
@ 3 1.00000 0.98983
|
||||
0.00000
|
||||
1.00000
|
||||
0.00000
|
||||
E-Ef(ev), T(x2 spins) = 1.0000000 4.4356920
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2121126 0.0000000 0.9000000
|
||||
0.2123333 0.0000000 0.9000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2121126 0.0000000 0.9000000
|
||||
-0.2123333 0.0000000 0.9000000
|
||||
|
||||
0.2121494 0.0000000 0.9000000
|
||||
0.2122844 0.0000000 0.9000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.4274684
|
||||
1 --> 2 0.0000015
|
||||
0.42747
|
||||
2 --> 1 0.0000015
|
||||
2 --> 2 0.9929433
|
||||
0.99294
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.42804 0.57196
|
||||
1 --> 2 0.00000 0.00000
|
||||
Total T_j, R_j = 0.42804 0.57196
|
||||
|
||||
2 --> 1 0.00000 0.00000
|
||||
2 --> 2 0.99311 0.00689
|
||||
Total T_j, R_j = 0.99311 0.00689
|
||||
|
||||
E-Ef(ev), T(x2 spins) = 0.9000000 2.8422995
|
||||
Eigenchannel decomposition:
|
||||
@ 1 0.90000 0.42747
|
||||
@ 1 0.90000 0.42804
|
||||
1.00000
|
||||
0.00000
|
||||
@ 2 0.90000 0.99295
|
||||
@ 2 0.90000 0.99311
|
||||
0.00000
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = 0.9000000 2.8408293
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1092478 0.0000000 0.1000000
|
||||
0.1096750 0.0000000 0.1000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1092478 0.0000000 0.1000000
|
||||
-0.1096750 0.0000000 0.1000000
|
||||
|
||||
0.1093195 0.0000000 0.1000000
|
||||
0.1095809 0.0000000 0.1000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.2024626
|
||||
1 --> 2 0.0000000
|
||||
0.20246
|
||||
2 --> 1 0.0000000
|
||||
2 --> 2 0.9991154
|
||||
0.99912
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.20208 0.79792
|
||||
1 --> 2 0.00000 0.00000
|
||||
Total T_j, R_j = 0.20208 0.79792
|
||||
|
||||
2 --> 1 0.00000 0.00000
|
||||
2 --> 2 0.99914 0.00086
|
||||
Total T_j, R_j = 0.99914 0.00086
|
||||
|
||||
E-Ef(ev), T(x2 spins) = 0.1000000 2.4024352
|
||||
Eigenchannel decomposition:
|
||||
@ 1 0.10000 0.20246
|
||||
@ 1 0.10000 0.20208
|
||||
1.00000
|
||||
0.00000
|
||||
@ 2 0.10000 0.99912
|
||||
@ 2 0.10000 0.99914
|
||||
0.00000
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = 0.1000000 2.4031561
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0605740 0.0000000 -0.1000000
|
||||
0.0613409 0.0000000 -0.1000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0605740 0.0000000 -0.1000000
|
||||
-0.0613409 0.0000000 -0.1000000
|
||||
|
||||
0.0607035 0.0000000 -0.1000000
|
||||
0.0611729 0.0000000 -0.1000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.0598401
|
||||
1 --> 2 0.0000000
|
||||
0.05984
|
||||
2 --> 1 0.0000000
|
||||
2 --> 2 0.8951936
|
||||
0.89519
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.05940 0.94060
|
||||
1 --> 2 0.00000 0.00000
|
||||
Total T_j, R_j = 0.05940 0.94060
|
||||
|
||||
2 --> 1 0.00000 0.00000
|
||||
2 --> 2 0.89637 0.10362
|
||||
Total T_j, R_j = 0.89637 0.10363
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -0.1000000 1.9115520
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -0.10000 0.05984
|
||||
@ 1 -0.10000 0.05940
|
||||
1.00000
|
||||
0.00000
|
||||
@ 2 -0.10000 0.89519
|
||||
@ 2 -0.10000 0.89638
|
||||
0.00000
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -0.1000000 1.9100674
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
to transmit
|
||||
E-Ef(ev), T = -0.2500000 0.0000000
|
||||
E-Ef(ev), T = 0.0000000 0.0000000
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
to transmit
|
||||
E-Ef(ev), T = -1.1500000 0.0000000
|
||||
E-Ef(ev), T = 0.0000000 0.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4662814 0.0000000 -1.4500000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4662814 0.0000000 -1.4500000
|
||||
|
||||
0.4662795 0.0000000 -1.4500000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.1438288
|
||||
0.14383
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.14486 0.85514
|
||||
Total T_j, R_j = 0.14486 0.85514
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -1.4500000 0.2897285
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -1.45000 0.14383
|
||||
@ 1 -1.45000 0.14486
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -1.4500000 0.2876576
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4360938 0.0000000 -1.9000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4360938 0.0000000 -1.9000000
|
||||
|
||||
0.4360922 0.0000000 -1.9000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.0000161
|
||||
0.00002
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.00003 0.99997
|
||||
Total T_j, R_j = 0.00003 0.99997
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -1.9000000 0.0000657
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -1.90000 0.00002
|
||||
@ 1 -1.90000 0.00003
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -1.9000000 0.0000323
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3720466 0.0000000 -3.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3720466 0.0000000 -3.0000000
|
||||
|
||||
0.3720450 0.0000000 -3.0000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.4239459
|
||||
0.42395
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.42379 0.57621
|
||||
Total T_j, R_j = 0.42379 0.57621
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -3.0000000 0.8475807
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -3.00000 0.42395
|
||||
@ 1 -3.00000 0.42379
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -3.0000000 0.8478918
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3097400 0.0000000 -4.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3097400 0.0000000 -4.0000000
|
||||
|
||||
0.3097381 0.0000000 -4.0000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.5183094
|
||||
0.51831
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.51819 0.48181
|
||||
Total T_j, R_j = 0.51819 0.48181
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -4.0000000 1.0363803
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -4.00000 0.51831
|
||||
@ 1 -4.00000 0.51819
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -4.0000000 1.0366188
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2351017 0.0000000 -5.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2351017 0.0000000 -5.0000000
|
||||
|
||||
0.2350993 0.0000000 -5.0000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.5068914
|
||||
0.50689
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.50586 0.49414
|
||||
Total T_j, R_j = 0.50586 0.49414
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -5.0000000 1.0117135
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -5.00000 0.50689
|
||||
@ 1 -5.00000 0.50586
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -5.0000000 1.0137827
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1257484 0.0000000 -6.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1257484 0.0000000 -6.0000000
|
||||
|
||||
0.1257438 0.0000000 -6.0000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.3683595
|
||||
0.36836
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.36744 0.63256
|
||||
Total T_j, R_j = 0.36744 0.63256
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -6.0000000 0.7348897
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -6.00000 0.36836
|
||||
@ 1 -6.00000 0.36744
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -6.0000000 0.7367190
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0896745 0.0000000 -6.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0896745 0.0000000 -6.2000000
|
||||
|
||||
0.0896681 0.0000000 -6.2000000
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.2371478
|
||||
0.23715
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
1 --> 1 0.23675 0.76325
|
||||
Total T_j, R_j = 0.23675 0.76325
|
||||
|
||||
E-Ef(ev), T(x2 spins) = -6.2000000 0.4735088
|
||||
Eigenchannel decomposition:
|
||||
@ 1 -6.20000 0.23715
|
||||
@ 1 -6.20000 0.23675
|
||||
1.00000
|
||||
E-Ef(ev), T(x2 spins) = -6.2000000 0.4742955
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
to transmit
|
||||
E-Ef(ev), T = -6.4500000 0.0000000
|
||||
E-Ef(ev), T = 0.0000000 0.0000000
|
||||
|
||||
PWCOND : 10.65s CPU time, 12.97s wall time
|
||||
PWCOND : 49.94s CPU time, 50.18s wall time
|
||||
|
||||
init : 0.61s CPU
|
||||
poten : 0.04s CPU ( 2 calls, 0.021 s avg)
|
||||
local : 4.20s CPU
|
||||
init : 1.51s CPU
|
||||
poten : 0.14s CPU ( 2 calls, 0.069 s avg)
|
||||
local : 17.74s CPU
|
||||
|
||||
scatter_forw : 5.49s CPU ( 36 calls, 0.153 s avg)
|
||||
scatter_forw : 28.93s CPU ( 36 calls, 0.804 s avg)
|
||||
|
||||
compbs : 0.29s CPU ( 18 calls, 0.016 s avg)
|
||||
compbs_2 : 0.24s CPU ( 18 calls, 0.013 s avg)
|
||||
compbs : 1.49s CPU ( 18 calls, 0.083 s avg)
|
||||
compbs_2 : 1.23s CPU ( 18 calls, 0.068 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:54: 3
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 8: 7
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -8,6 +8,7 @@
|
|||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
||||
|
||||
|
||||
bravais-lattice index = 6
|
||||
|
|
@ -38,14 +39,14 @@
|
|||
b(3) = ( 0.000000 0.000000 0.533333 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.vbc.UPF
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
PseudoPot. # 2 for H read from file H.vbc.UPF
|
||||
PseudoPot. # 2 for H read from file H.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -94,9 +95,9 @@
|
|||
negative rho (up, down): 0.599E-02 0.000E+00
|
||||
Starting wfc are 46 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.67 secs
|
||||
total cpu time spent up to now is 2.25 secs
|
||||
|
||||
per-process dynamical memory: 50.5 Mb
|
||||
per-process dynamical memory: 33.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -106,7 +107,7 @@
|
|||
|
||||
negative rho (up, down): 0.153E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.25 secs
|
||||
total cpu time spent up to now is 3.92 secs
|
||||
|
||||
total energy = -21.20066495 Ry
|
||||
Harris-Foulkes estimate = -21.39621647 Ry
|
||||
|
|
@ -118,7 +119,7 @@
|
|||
|
||||
negative rho (up, down): 0.419E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.83 secs
|
||||
total cpu time spent up to now is 5.49 secs
|
||||
|
||||
total energy = -21.04759552 Ry
|
||||
Harris-Foulkes estimate = -21.51194365 Ry
|
||||
|
|
@ -128,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.26E-03, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.43 secs
|
||||
total cpu time spent up to now is 7.09 secs
|
||||
|
||||
total energy = -21.24041953 Ry
|
||||
Harris-Foulkes estimate = -21.37949022 Ry
|
||||
|
|
@ -138,7 +139,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.26E-03, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.11 secs
|
||||
total cpu time spent up to now is 8.48 secs
|
||||
|
||||
total energy = -21.30235989 Ry
|
||||
Harris-Foulkes estimate = -21.30856092 Ry
|
||||
|
|
@ -148,7 +149,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.87E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.77 secs
|
||||
total cpu time spent up to now is 9.82 secs
|
||||
|
||||
total energy = -21.30531831 Ry
|
||||
Harris-Foulkes estimate = -21.30585042 Ry
|
||||
|
|
@ -158,7 +159,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 4.51 secs
|
||||
total cpu time spent up to now is 11.66 secs
|
||||
|
||||
total energy = -21.30588737 Ry
|
||||
Harris-Foulkes estimate = -21.30604751 Ry
|
||||
|
|
@ -168,7 +169,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.85E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.98 secs
|
||||
total cpu time spent up to now is 12.98 secs
|
||||
|
||||
total energy = -21.30590854 Ry
|
||||
Harris-Foulkes estimate = -21.30593570 Ry
|
||||
|
|
@ -178,7 +179,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.16E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 5.55 secs
|
||||
total cpu time spent up to now is 14.54 secs
|
||||
|
||||
total energy = -21.30592870 Ry
|
||||
Harris-Foulkes estimate = -21.30592983 Ry
|
||||
|
|
@ -188,7 +189,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.05E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.15 secs
|
||||
total cpu time spent up to now is 16.06 secs
|
||||
|
||||
total energy = -21.30592947 Ry
|
||||
Harris-Foulkes estimate = -21.30592960 Ry
|
||||
|
|
@ -198,7 +199,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.52E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.71 secs
|
||||
total cpu time spent up to now is 17.56 secs
|
||||
|
||||
total energy = -21.30592954 Ry
|
||||
Harris-Foulkes estimate = -21.30592954 Ry
|
||||
|
|
@ -208,7 +209,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.33E-10, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 7.10 secs
|
||||
total cpu time spent up to now is 18.71 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -235,37 +236,37 @@
|
|||
|
||||
Writing output data file alh.save
|
||||
|
||||
PWSCF : 7.15s CPU time, 7.77s wall time
|
||||
PWSCF : 18.83s CPU time, 20.24s wall time
|
||||
|
||||
init_run : 0.67s CPU
|
||||
electrons : 6.43s CPU
|
||||
init_run : 2.24s CPU
|
||||
electrons : 16.46s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.41s CPU
|
||||
potinit : 0.12s CPU
|
||||
wfcinit : 1.39s CPU
|
||||
potinit : 0.33s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 3.44s CPU ( 11 calls, 0.313 s avg)
|
||||
sum_band : 1.32s CPU ( 11 calls, 0.120 s avg)
|
||||
v_of_rho : 0.48s CPU ( 12 calls, 0.040 s avg)
|
||||
mix_rho : 0.68s CPU ( 11 calls, 0.062 s avg)
|
||||
c_bands : 9.79s CPU ( 11 calls, 0.890 s avg)
|
||||
sum_band : 3.22s CPU ( 11 calls, 0.293 s avg)
|
||||
v_of_rho : 1.03s CPU ( 12 calls, 0.086 s avg)
|
||||
mix_rho : 1.44s CPU ( 11 calls, 0.131 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.07s CPU ( 23 calls, 0.003 s avg)
|
||||
cegterg : 3.37s CPU ( 11 calls, 0.306 s avg)
|
||||
init_us_2 : 0.12s CPU ( 23 calls, 0.005 s avg)
|
||||
cegterg : 9.65s CPU ( 11 calls, 0.877 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 3.24s CPU ( 37 calls, 0.088 s avg)
|
||||
g_psi : 0.06s CPU ( 25 calls, 0.002 s avg)
|
||||
cdiaghg : 0.01s CPU ( 36 calls, 0.000 s avg)
|
||||
h_psi : 9.36s CPU ( 37 calls, 0.253 s avg)
|
||||
g_psi : 0.08s CPU ( 25 calls, 0.003 s avg)
|
||||
cdiaghg : 0.04s CPU ( 36 calls, 0.001 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.10s CPU ( 37 calls, 0.003 s avg)
|
||||
add_vuspsi : 0.40s CPU ( 37 calls, 0.011 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.09s CPU ( 37 calls, 0.002 s avg)
|
||||
cft3 : 0.76s CPU ( 69 calls, 0.011 s avg)
|
||||
cft3s : 3.04s CPU ( 913 calls, 0.003 s avg)
|
||||
interpolate : 0.48s CPU ( 23 calls, 0.021 s avg)
|
||||
calbec : 0.36s CPU ( 37 calls, 0.010 s avg)
|
||||
cft3 : 2.24s CPU ( 69 calls, 0.032 s avg)
|
||||
cft3s : 8.81s CPU ( 913 calls, 0.010 s avg)
|
||||
interpolate : 1.24s CPU ( 23 calls, 0.054 s avg)
|
||||
davcio : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program POST-PROC v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:53:39
|
||||
Program POST-PROC v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 6:47
|
||||
|
||||
===== INPUT FILE containing the left lead =====
|
||||
|
||||
|
|
@ -70,7 +70,7 @@
|
|||
noins = 4
|
||||
norb = 12
|
||||
norbf = 12
|
||||
nrz = 21
|
||||
nrz = 20
|
||||
|
||||
iorb type ibeta ang. mom. m position (a_0)
|
||||
1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)
|
||||
|
|
@ -86,310 +86,582 @@
|
|||
11 1 2 1 2 taunew( 11)=( 0.0000 0.0000 1.4140)
|
||||
12 1 2 1 3 taunew( 12)=( 0.0000 0.0000 1.4140)
|
||||
k slab z(k) z(k+1) crossing(iorb=1,norb)
|
||||
1 0.0000 0.0673 0.0673 111100000000
|
||||
2 0.0673 0.1347 0.0673 111101110000
|
||||
3 0.1347 0.2020 0.0673 111111110000
|
||||
4 0.2020 0.2693 0.0673 111111110000
|
||||
5 0.2693 0.3367 0.0673 111111110000
|
||||
6 0.3367 0.4040 0.0673 111111110000
|
||||
7 0.4040 0.4713 0.0673 111111110000
|
||||
8 0.4713 0.5387 0.0673 111111110000
|
||||
9 0.5387 0.6060 0.0673 011111110000
|
||||
10 0.6060 0.6733 0.0673 000011110000
|
||||
11 0.6733 0.7407 0.0673 000011110000
|
||||
12 0.7407 0.8080 0.0673 000011110000
|
||||
13 0.8080 0.8753 0.0673 000011110111
|
||||
14 0.8753 0.9427 0.0673 000011111111
|
||||
15 0.9427 1.0100 0.0673 000011111111
|
||||
16 1.0100 1.0773 0.0673 000011111111
|
||||
17 1.0773 1.1447 0.0673 000011111111
|
||||
18 1.1447 1.2120 0.0673 000011111111
|
||||
19 1.2120 1.2793 0.0673 000011111111
|
||||
20 1.2793 1.3467 0.0673 000001111111
|
||||
21 1.3467 1.4140 0.0673 000000001111
|
||||
1 0.0000 0.0707 0.0707 111100000000
|
||||
2 0.0707 0.1414 0.0707 111101110000
|
||||
3 0.1414 0.2121 0.0707 111111110000
|
||||
4 0.2121 0.2828 0.0707 111111110000
|
||||
5 0.2828 0.3535 0.0707 111111110000
|
||||
6 0.3535 0.4242 0.0707 111111110000
|
||||
7 0.4242 0.4949 0.0707 111111110000
|
||||
8 0.4949 0.5656 0.0707 111111110000
|
||||
9 0.5656 0.6363 0.0707 011111110000
|
||||
10 0.6363 0.7070 0.0707 000011110000
|
||||
11 0.7070 0.7777 0.0707 000011110000
|
||||
12 0.7777 0.8484 0.0707 000011110111
|
||||
13 0.8484 0.9191 0.0707 000011111111
|
||||
14 0.9191 0.9898 0.0707 000011111111
|
||||
15 0.9898 1.0605 0.0707 000011111111
|
||||
16 1.0605 1.1312 0.0707 000011111111
|
||||
17 1.1312 1.2019 0.0707 000011111111
|
||||
18 1.2019 1.2726 0.0707 000011111111
|
||||
19 1.2726 1.3433 0.0707 000001111111
|
||||
20 1.3433 1.4140 0.0707 000000001111
|
||||
|
||||
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
ngper, shell number = 37 8
|
||||
ngper, n2d = 37 25
|
||||
ngper, n2d = 37 26
|
||||
Nchannels of the left tip = 5
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2433737 0.0000000 10.0000000
|
||||
-0.2433737 0.0000000 10.0000000
|
||||
-0.2590289 0.0000000 10.0000000
|
||||
0.3023699 0.0000000 10.0000000
|
||||
-0.4303696 0.0000000 10.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2433737 0.0000000 10.0000000
|
||||
0.2433737 0.0000000 10.0000000
|
||||
0.2590289 0.0000000 10.0000000
|
||||
-0.3023699 0.0000000 10.0000000
|
||||
0.4303696 0.0000000 10.0000000
|
||||
|
||||
-0.2448761 0.0000000 10.0000000
|
||||
-0.2448761 0.0000000 10.0000000
|
||||
-0.2591323 0.0000000 10.0000000
|
||||
0.3045717 0.0000000 10.0000000
|
||||
-0.4299709 0.0000000 10.0000000
|
||||
Nchannels of the left tip = 5
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2036789 0.0000000 9.6000000
|
||||
-0.2785692 0.0000000 9.6000000
|
||||
-0.2785692 0.0000000 9.6000000
|
||||
-0.2907037 0.0000000 9.6000000
|
||||
-0.4459693 0.0000000 9.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2036789 0.0000000 9.6000000
|
||||
0.2785692 0.0000000 9.6000000
|
||||
0.2785692 0.0000000 9.6000000
|
||||
0.2907037 0.0000000 9.6000000
|
||||
0.4459693 0.0000000 9.6000000
|
||||
|
||||
0.2068664 0.0000000 9.6000000
|
||||
-0.2801910 0.0000000 9.6000000
|
||||
-0.2801910 0.0000000 9.6000000
|
||||
-0.2908061 0.0000000 9.6000000
|
||||
-0.4455663 0.0000000 9.6000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3154687 0.0000000 9.2000000
|
||||
-0.3154687 0.0000000 9.2000000
|
||||
-0.3233886 0.0000000 9.2000000
|
||||
-0.4616869 0.0000000 9.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3154687 0.0000000 9.2000000
|
||||
0.3154687 0.0000000 9.2000000
|
||||
0.3233886 0.0000000 9.2000000
|
||||
0.4616869 0.0000000 9.2000000
|
||||
|
||||
-0.3172199 0.0000000 9.2000000
|
||||
-0.3172220 0.0000000 9.2000000
|
||||
-0.3234910 0.0000000 9.2000000
|
||||
-0.4612794 0.0000000 9.2000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3544136 0.0000000 8.8000000
|
||||
-0.3544136 0.0000000 8.8000000
|
||||
-0.3573538 0.0000000 8.8000000
|
||||
-0.4775290 0.0000000 8.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3544136 0.0000000 8.8000000
|
||||
0.3544136 0.0000000 8.8000000
|
||||
0.3573538 0.0000000 8.8000000
|
||||
0.4775290 0.0000000 8.8000000
|
||||
|
||||
-0.3563142 0.0000000 8.8000000
|
||||
-0.3563166 0.0000000 8.8000000
|
||||
-0.3574572 0.0000000 8.8000000
|
||||
-0.4771163 0.0000000 8.8000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3929004 0.0000000 8.4000000
|
||||
-0.3958380 0.0000000 8.4000000
|
||||
-0.3958380 0.0000000 8.4000000
|
||||
-0.4935034 0.0000000 8.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3929004 0.0000000 8.4000000
|
||||
0.3958380 0.0000000 8.4000000
|
||||
0.3958380 0.0000000 8.4000000
|
||||
0.4935034 0.0000000 8.4000000
|
||||
|
||||
-0.3930058 0.0000000 8.4000000
|
||||
-0.3979137 0.0000000 8.4000000
|
||||
-0.3979163 0.0000000 8.4000000
|
||||
-0.4930830 0.0000000 8.4000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4303914 0.0000000 8.0000000
|
||||
-0.4403247 0.0000000 8.0000000
|
||||
-0.4403247 0.0000000 8.0000000
|
||||
0.4903943 0.0000000 8.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4303914 0.0000000 8.0000000
|
||||
0.4403247 0.0000000 8.0000000
|
||||
0.4403247 0.0000000 8.0000000
|
||||
-0.4903943 0.0000000 8.0000000
|
||||
|
||||
-0.4305000 0.0000000 8.0000000
|
||||
-0.4426120 0.0000000 8.0000000
|
||||
-0.4426149 0.0000000 8.0000000
|
||||
0.4908146 0.0000000 8.0000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4702933 0.0000000 7.6000000
|
||||
0.4741431 0.0000000 7.6000000
|
||||
-0.4887116 0.0000000 7.6000000
|
||||
-0.4887116 0.0000000 7.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4702933 0.0000000 7.6000000
|
||||
-0.4741431 0.0000000 7.6000000
|
||||
0.4887116 0.0000000 7.6000000
|
||||
0.4887116 0.0000000 7.6000000
|
||||
|
||||
-0.4704065 0.0000000 7.6000000
|
||||
0.4745707 0.0000000 7.6000000
|
||||
-0.4912574 0.0000000 7.6000000
|
||||
-0.4912606 0.0000000 7.6000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4577452 0.0000000 7.2000000
|
||||
0.4577910 0.0000000 7.2000000
|
||||
0.4577910 0.0000000 7.2000000
|
||||
0.4867570 0.0000000 7.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4577452 0.0000000 7.2000000
|
||||
-0.4577910 0.0000000 7.2000000
|
||||
-0.4577910 0.0000000 7.2000000
|
||||
-0.4867570 0.0000000 7.2000000
|
||||
|
||||
0.4548667 0.0000000 7.2000000
|
||||
0.4548703 0.0000000 7.2000000
|
||||
0.4581794 0.0000000 7.2000000
|
||||
0.4866386 0.0000000 7.2000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3970225 0.0000000 6.8000000
|
||||
0.3970225 0.0000000 6.8000000
|
||||
0.4398291 0.0000000 6.8000000
|
||||
0.4411936 0.0000000 6.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3970225 0.0000000 6.8000000
|
||||
-0.3970225 0.0000000 6.8000000
|
||||
-0.4398291 0.0000000 6.8000000
|
||||
-0.4411936 0.0000000 6.8000000
|
||||
|
||||
0.3935826 0.0000000 6.8000000
|
||||
0.3935826 0.0000000 6.8000000
|
||||
0.4397010 0.0000000 6.8000000
|
||||
0.4416345 0.0000000 6.8000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3249391 0.0000000 6.4000000
|
||||
0.3249391 0.0000000 6.4000000
|
||||
0.3874458 0.0000000 6.4000000
|
||||
0.4244821 0.0000000 6.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3249391 0.0000000 6.4000000
|
||||
-0.3249391 0.0000000 6.4000000
|
||||
-0.3874458 0.0000000 6.4000000
|
||||
-0.4244821 0.0000000 6.4000000
|
||||
|
||||
0.3206437 0.0000000 6.4000000
|
||||
0.3206491 0.0000000 6.4000000
|
||||
0.3873043 0.0000000 6.4000000
|
||||
0.4249298 0.0000000 6.4000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2311478 0.0000000 6.0000000
|
||||
0.2311478 0.0000000 6.0000000
|
||||
0.3269633 0.0000000 6.0000000
|
||||
0.4076039 0.0000000 6.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2311478 0.0000000 6.0000000
|
||||
-0.2311478 0.0000000 6.0000000
|
||||
-0.3269633 0.0000000 6.0000000
|
||||
-0.4076040 0.0000000 6.0000000
|
||||
|
||||
Nchannels of the left tip = 4
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0337900 0.0000000 5.6000000
|
||||
0.0337900 0.0000000 5.6000000
|
||||
0.2525954 0.0000000 5.6000000
|
||||
0.3905523 0.0000000 5.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0337900 0.0000000 5.6000000
|
||||
-0.0337900 0.0000000 5.6000000
|
||||
-0.2525954 0.0000000 5.6000000
|
||||
-0.3905523 0.0000000 5.6000000
|
||||
|
||||
0.2249465 0.0000000 6.0000000
|
||||
0.2249544 0.0000000 6.0000000
|
||||
0.3267998 0.0000000 6.0000000
|
||||
0.4080588 0.0000000 6.0000000
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1442163 0.0000000 5.2000000
|
||||
0.3733198 0.0000000 5.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1442163 0.0000000 5.2000000
|
||||
-0.3733198 0.0000000 5.2000000
|
||||
|
||||
0.2523889 0.0000000 5.6000000
|
||||
0.3910146 0.0000000 5.6000000
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.1438628 0.0000000 5.2000000
|
||||
0.3737898 0.0000000 5.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3558987 0.0000000 4.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3558987 0.0000000 4.8000000
|
||||
|
||||
0.3563768 0.0000000 4.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3382805 0.0000000 4.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3382805 0.0000000 4.4000000
|
||||
|
||||
0.3387672 0.0000000 4.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3204560 0.0000000 4.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3204560 0.0000000 4.0000000
|
||||
|
||||
0.3209517 0.0000000 4.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3024152 0.0000000 3.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3024152 0.0000000 3.6000000
|
||||
|
||||
0.3029204 0.0000000 3.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2841467 0.0000000 3.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2841467 0.0000000 3.2000000
|
||||
|
||||
0.2846621 0.0000000 3.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2656378 0.0000000 2.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2656378 0.0000000 2.8000000
|
||||
|
||||
0.2661642 0.0000000 2.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2468738 0.0000000 2.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2468738 0.0000000 2.4000000
|
||||
|
||||
0.2474121 0.0000000 2.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2278371 0.0000000 2.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2278371 0.0000000 2.0000000
|
||||
|
||||
0.2283885 0.0000000 2.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2085064 0.0000000 1.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2085064 0.0000000 1.6000000
|
||||
|
||||
0.2090725 0.0000000 1.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1888549 0.0000000 1.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1888549 0.0000000 1.2000000
|
||||
|
||||
0.1894378 0.0000000 1.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1688466 0.0000000 0.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1688466 0.0000000 0.8000000
|
||||
|
||||
0.1694492 0.0000000 0.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1484306 0.0000000 0.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1484306 0.0000000 0.4000000
|
||||
|
||||
0.1490571 0.0000000 0.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1275285 0.0000000 0.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1275285 0.0000000 0.0000000
|
||||
|
||||
0.1281858 0.0000000 0.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1060060 0.0000000 -0.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1060060 0.0000000 -0.4000000
|
||||
|
||||
0.1067059 0.0000000 -0.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0835954 0.0000000 -0.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0835953 0.0000000 -0.8000000
|
||||
|
||||
0.0843616 0.0000000 -0.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0596212 0.0000000 -1.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0596212 0.0000000 -1.2000000
|
||||
|
||||
0.0605158 0.0000000 -1.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.0326191 0.0000000 -1.6000000
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0312867 0.0000000 -1.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0312867 0.0000000 -1.6000000
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.0152915 0.0000000 -3.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.0521136 0.0000000 -3.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.0801162 0.0000000 -4.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.1069162 0.0000000 -4.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.1336206 0.0000000 -4.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.1606392 0.0000000 -5.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.1881937 0.0000000 -5.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.2164418 0.0000000 -6.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.2455211 0.0000000 -6.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.2755693 0.0000000 -6.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.3067376 0.0000000 -7.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.3392022 0.0000000 -7.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.3731773 0.0000000 -8.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.4089328 0.0000000 -8.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.4468212 0.0000000 -8.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
-0.4873209 0.0000000 -9.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.4688875 0.0000000 -9.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.4207735 0.0000000 -10.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.3666362 0.0000000 -10.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.3032639 0.0000000 -10.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.2229117 0.0000000 -11.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.0870808 0.0000000 -11.6000000
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0158525 0.0000000 -3.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0158525 0.0000000 -3.2000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0525639 0.0000000 -3.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0525639 0.0000000 -3.6000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0806063 0.0000000 -4.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0806063 0.0000000 -4.0000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1074416 0.0000000 -4.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1074416 0.0000000 -4.4000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1341770 0.0000000 -4.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1341770 0.0000000 -4.8000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1612241 0.0000000 -5.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1612241 0.0000000 -5.2000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1888059 0.0000000 -5.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1888059 0.0000000 -5.6000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2170814 0.0000000 -6.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2170814 0.0000000 -6.0000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2461888 0.0000000 -6.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2461888 0.0000000 -6.4000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2762668 0.0000000 -6.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2762668 0.0000000 -6.8000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3074673 0.0000000 -7.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3074673 0.0000000 -7.2000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3399677 0.0000000 -7.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3399677 0.0000000 -7.6000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3739835 0.0000000 -8.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3739835 0.0000000 -8.0000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4097865 0.0000000 -8.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4097865 0.0000000 -8.4000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4477330 0.0000000 -8.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4477330 0.0000000 -8.8000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4883271 0.0000000 -9.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4883272 0.0000000 -9.2000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4678442 0.0000000 -9.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4678442 0.0000000 -9.6000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4196084 0.0000000 -10.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4196084 0.0000000 -10.0000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3653045 0.0000000 -10.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3653045 0.0000000 -10.4000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3016623 0.0000000 -10.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3016623 0.0000000 -10.8000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2207432 0.0000000 -11.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2207432 0.0000000 -11.2000000
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0814147 0.0000000 -11.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0814147 0.0000000 -11.6000000
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
|
||||
PWCOND : 2.57s CPU time, 2.89s wall time
|
||||
PWCOND : 9.35s CPU time, 9.61s wall time
|
||||
|
||||
init : 0.18s CPU
|
||||
init : 0.33s CPU
|
||||
poten : 0.00s CPU
|
||||
local : 0.02s CPU
|
||||
local : 0.06s CPU
|
||||
|
||||
scatter_forw : 2.04s CPU ( 60 calls, 0.034 s avg)
|
||||
scatter_forw : 7.45s CPU ( 60 calls, 0.124 s avg)
|
||||
|
||||
compbs : 0.32s CPU ( 60 calls, 0.005 s avg)
|
||||
compbs_2 : 0.28s CPU ( 60 calls, 0.005 s avg)
|
||||
compbs : 1.49s CPU ( 60 calls, 0.025 s avg)
|
||||
compbs_2 : 1.26s CPU ( 60 calls, 0.021 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:53:39
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 6:46
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -8,7 +8,8 @@
|
|||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Found additional translation: -0.5000 -0.5000 -0.5000
|
||||
Fractionary translation: -0.5000 -0.5000 -0.5000is a symmetry operation:
|
||||
This is a supercell, fractionary translation are disabled:
|
||||
|
||||
|
||||
bravais-lattice index = 6
|
||||
|
|
@ -39,7 +40,7 @@
|
|||
b(3) = ( 0.000000 0.000000 0.707214 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.vbc.UPF
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -86,9 +87,9 @@
|
|||
starting charge 5.99589, renormalised to 6.00000
|
||||
Starting wfc are 18 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
per-process dynamical memory: 2.1 Mb
|
||||
per-process dynamical memory: 0.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -102,7 +103,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.94E-04, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -8.38841003 Ry
|
||||
Harris-Foulkes estimate = -8.39002170 Ry
|
||||
|
|
@ -112,7 +113,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.95E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.40 secs
|
||||
|
||||
total energy = -8.38842002 Ry
|
||||
Harris-Foulkes estimate = -8.38847961 Ry
|
||||
|
|
@ -122,7 +123,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.54E-05, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.49 secs
|
||||
|
||||
total energy = -8.38842760 Ry
|
||||
Harris-Foulkes estimate = -8.38842749 Ry
|
||||
|
|
@ -132,7 +133,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.06E-08, avg # of iterations = 2.8
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.59 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -178,36 +179,36 @@
|
|||
|
||||
Writing output data file al.save
|
||||
|
||||
PWSCF : 0.21s CPU time, 0.23s wall time
|
||||
PWSCF : 0.67s CPU time, 0.81s wall time
|
||||
|
||||
init_run : 0.04s CPU
|
||||
electrons : 0.14s CPU
|
||||
init_run : 0.13s CPU
|
||||
electrons : 0.46s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU
|
||||
wfcinit : 0.08s CPU
|
||||
potinit : 0.00s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.10s CPU ( 5 calls, 0.021 s avg)
|
||||
sum_band : 0.02s CPU ( 5 calls, 0.005 s avg)
|
||||
v_of_rho : 0.01s CPU ( 5 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
c_bands : 0.36s CPU ( 5 calls, 0.072 s avg)
|
||||
sum_band : 0.08s CPU ( 5 calls, 0.016 s avg)
|
||||
v_of_rho : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU ( 66 calls, 0.000 s avg)
|
||||
cegterg : 0.10s CPU ( 30 calls, 0.003 s avg)
|
||||
cegterg : 0.35s CPU ( 30 calls, 0.012 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.09s CPU ( 84 calls, 0.001 s avg)
|
||||
h_psi : 0.37s CPU ( 84 calls, 0.004 s avg)
|
||||
g_psi : 0.00s CPU ( 48 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 72 calls, 0.000 s avg)
|
||||
cdiaghg : 0.03s CPU ( 72 calls, 0.000 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 84 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU ( 84 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 84 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
cft3s : 0.09s CPU ( 1360 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU ( 84 calls, 0.000 s avg)
|
||||
cft3 : 0.01s CPU ( 16 calls, 0.001 s avg)
|
||||
cft3s : 0.38s CPU ( 1360 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 96 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:53:42
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 6:57
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -38,7 +38,7 @@
|
|||
b(3) = ( 0.000000 0.000000 2.666667 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.vbc.UPF
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -88,9 +88,9 @@
|
|||
negative rho (up, down): 0.103E-05 0.000E+00
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
per-process dynamical memory: 7.0 Mb
|
||||
per-process dynamical memory: 2.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +98,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.48 secs
|
||||
|
||||
total energy = -4.01104005 Ry
|
||||
Harris-Foulkes estimate = -4.02965232 Ry
|
||||
|
|
@ -108,7 +108,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.41E-03, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
total cpu time spent up to now is 0.69 secs
|
||||
|
||||
total energy = -4.01625166 Ry
|
||||
Harris-Foulkes estimate = -4.01629049 Ry
|
||||
|
|
@ -118,7 +118,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.99E-05, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
total cpu time spent up to now is 0.94 secs
|
||||
|
||||
total energy = -4.01634879 Ry
|
||||
Harris-Foulkes estimate = -4.01634797 Ry
|
||||
|
|
@ -128,7 +128,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.63E-06, avg # of iterations = 1.4
|
||||
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
total cpu time spent up to now is 1.15 secs
|
||||
|
||||
total energy = -4.01635019 Ry
|
||||
Harris-Foulkes estimate = -4.01635028 Ry
|
||||
|
|
@ -138,7 +138,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.44E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.41 secs
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
|
||||
total energy = -4.01635028 Ry
|
||||
Harris-Foulkes estimate = -4.01635028 Ry
|
||||
|
|
@ -148,7 +148,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.45E-10, avg # of iterations = 1.4
|
||||
|
||||
total cpu time spent up to now is 0.48 secs
|
||||
total cpu time spent up to now is 1.57 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -202,36 +202,36 @@
|
|||
|
||||
Writing output data file alw.save
|
||||
|
||||
PWSCF : 0.52s CPU time, 0.58s wall time
|
||||
PWSCF : 1.66s CPU time, 2.15s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.42s CPU
|
||||
init_run : 0.19s CPU
|
||||
electrons : 1.37s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.12s CPU
|
||||
potinit : 0.01s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.32s CPU ( 6 calls, 0.054 s avg)
|
||||
sum_band : 0.07s CPU ( 6 calls, 0.011 s avg)
|
||||
v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg)
|
||||
mix_rho : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
c_bands : 1.07s CPU ( 6 calls, 0.178 s avg)
|
||||
sum_band : 0.23s CPU ( 6 calls, 0.039 s avg)
|
||||
v_of_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
|
||||
mix_rho : 0.02s CPU ( 6 calls, 0.004 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 104 calls, 0.000 s avg)
|
||||
cegterg : 0.31s CPU ( 48 calls, 0.007 s avg)
|
||||
cegterg : 1.05s CPU ( 48 calls, 0.022 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.27s CPU ( 143 calls, 0.002 s avg)
|
||||
h_psi : 0.99s CPU ( 143 calls, 0.007 s avg)
|
||||
g_psi : 0.01s CPU ( 87 calls, 0.000 s avg)
|
||||
cdiaghg : 0.02s CPU ( 135 calls, 0.000 s avg)
|
||||
cdiaghg : 0.03s CPU ( 135 calls, 0.000 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 143 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.02s CPU ( 143 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 143 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cft3s : 0.26s CPU ( 1770 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 21 calls, 0.002 s avg)
|
||||
cft3s : 1.04s CPU ( 1770 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 152 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:54: 1
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 8: 1
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -38,7 +38,7 @@
|
|||
b(3) = ( 0.000000 0.000000 2.666667 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.vbc.UPF
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -94,9 +94,9 @@
|
|||
negative rho (up, down): 0.114E-02 0.000E+00
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.61 secs
|
||||
|
||||
per-process dynamical memory: 16.9 Mb
|
||||
per-process dynamical memory: 6.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -106,7 +106,7 @@
|
|||
|
||||
negative rho (up, down): 0.404E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.50 secs
|
||||
total cpu time spent up to now is 1.70 secs
|
||||
|
||||
total energy = -4.02568308 Ry
|
||||
Harris-Foulkes estimate = -4.04085607 Ry
|
||||
|
|
@ -116,7 +116,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.33E-03, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 0.73 secs
|
||||
total cpu time spent up to now is 2.44 secs
|
||||
|
||||
total energy = -4.03060839 Ry
|
||||
Harris-Foulkes estimate = -4.03062993 Ry
|
||||
|
|
@ -126,7 +126,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.88E-05, avg # of iterations = 3.1
|
||||
|
||||
total cpu time spent up to now is 1.03 secs
|
||||
total cpu time spent up to now is 3.40 secs
|
||||
|
||||
total energy = -4.03072431 Ry
|
||||
Harris-Foulkes estimate = -4.03071309 Ry
|
||||
|
|
@ -136,7 +136,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.72E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 1.30 secs
|
||||
total cpu time spent up to now is 4.28 secs
|
||||
|
||||
total energy = -4.03072788 Ry
|
||||
Harris-Foulkes estimate = -4.03072655 Ry
|
||||
|
|
@ -146,7 +146,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.25E-09, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 1.56 secs
|
||||
total cpu time spent up to now is 5.11 secs
|
||||
|
||||
total energy = -4.03072817 Ry
|
||||
Harris-Foulkes estimate = -4.03072805 Ry
|
||||
|
|
@ -156,7 +156,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.56E-10, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 1.78 secs
|
||||
total cpu time spent up to now is 5.82 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -226,37 +226,37 @@
|
|||
|
||||
Writing output data file alw.save
|
||||
|
||||
PWSCF : 1.83s CPU time, 1.92s wall time
|
||||
PWSCF : 5.94s CPU time, 6.55s wall time
|
||||
|
||||
init_run : 0.16s CPU
|
||||
electrons : 1.60s CPU
|
||||
init_run : 0.58s CPU
|
||||
electrons : 5.21s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.11s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.40s CPU
|
||||
potinit : 0.05s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.20s CPU ( 6 calls, 0.200 s avg)
|
||||
sum_band : 0.29s CPU ( 6 calls, 0.048 s avg)
|
||||
v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg)
|
||||
mix_rho : 0.03s CPU ( 6 calls, 0.005 s avg)
|
||||
c_bands : 3.96s CPU ( 6 calls, 0.660 s avg)
|
||||
sum_band : 0.94s CPU ( 6 calls, 0.156 s avg)
|
||||
v_of_rho : 0.11s CPU ( 7 calls, 0.016 s avg)
|
||||
mix_rho : 0.10s CPU ( 6 calls, 0.017 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.06s CPU ( 156 calls, 0.000 s avg)
|
||||
cegterg : 1.16s CPU ( 72 calls, 0.016 s avg)
|
||||
init_us_2 : 0.12s CPU ( 156 calls, 0.001 s avg)
|
||||
cegterg : 3.88s CPU ( 72 calls, 0.054 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.03s CPU ( 245 calls, 0.004 s avg)
|
||||
h_psi : 3.69s CPU ( 245 calls, 0.015 s avg)
|
||||
g_psi : 0.04s CPU ( 161 calls, 0.000 s avg)
|
||||
cdiaghg : 0.03s CPU ( 233 calls, 0.000 s avg)
|
||||
cdiaghg : 0.06s CPU ( 233 calls, 0.000 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 245 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 245 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU ( 245 calls, 0.000 s avg)
|
||||
cft3 : 0.06s CPU ( 39 calls, 0.002 s avg)
|
||||
cft3s : 1.01s CPU ( 2775 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 13 calls, 0.003 s avg)
|
||||
calbec : 0.04s CPU ( 245 calls, 0.000 s avg)
|
||||
cft3 : 0.22s CPU ( 39 calls, 0.006 s avg)
|
||||
cft3s : 3.84s CPU ( 2775 calls, 0.001 s avg)
|
||||
interpolate : 0.12s CPU ( 13 calls, 0.009 s avg)
|
||||
davcio : 0.00s CPU ( 228 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,91 +1,184 @@
|
|||
# Re(k), E-Ef
|
||||
# k-point 1
|
||||
0.2449 10.0000
|
||||
0.2449 10.0000
|
||||
0.2591 10.0000
|
||||
0.3046 10.0000
|
||||
0.4300 10.0000
|
||||
0.2069 9.6000
|
||||
0.2802 9.6000
|
||||
0.2802 9.6000
|
||||
0.2908 9.6000
|
||||
0.4456 9.6000
|
||||
0.3172 9.2000
|
||||
0.3172 9.2000
|
||||
0.3235 9.2000
|
||||
0.4613 9.2000
|
||||
0.3563 8.8000
|
||||
0.3563 8.8000
|
||||
0.3575 8.8000
|
||||
0.4771 8.8000
|
||||
0.3930 8.4000
|
||||
0.3979 8.4000
|
||||
0.3979 8.4000
|
||||
0.4931 8.4000
|
||||
0.4305 8.0000
|
||||
0.4426 8.0000
|
||||
0.4426 8.0000
|
||||
0.4908 8.0000
|
||||
0.4704 7.6000
|
||||
0.4746 7.6000
|
||||
0.4913 7.6000
|
||||
0.4913 7.6000
|
||||
0.4549 7.2000
|
||||
0.4549 7.2000
|
||||
0.4582 7.2000
|
||||
0.4866 7.2000
|
||||
0.3936 6.8000
|
||||
0.3936 6.8000
|
||||
0.4397 6.8000
|
||||
0.4416 6.8000
|
||||
0.3206 6.4000
|
||||
0.3206 6.4000
|
||||
0.3873 6.4000
|
||||
0.4249 6.4000
|
||||
0.2249 6.0000
|
||||
0.2250 6.0000
|
||||
0.3268 6.0000
|
||||
0.4081 6.0000
|
||||
0.2524 5.6000
|
||||
0.3910 5.6000
|
||||
0.1439 5.2000
|
||||
0.3738 5.2000
|
||||
0.3564 4.8000
|
||||
0.3388 4.4000
|
||||
0.3210 4.0000
|
||||
0.3029 3.6000
|
||||
0.2847 3.2000
|
||||
0.2662 2.8000
|
||||
0.2474 2.4000
|
||||
0.2284 2.0000
|
||||
0.2091 1.6000
|
||||
0.1894 1.2000
|
||||
0.1694 0.8000
|
||||
0.1491 0.4000
|
||||
0.1282 0.0000
|
||||
0.1067 -0.4000
|
||||
0.0844 -0.8000
|
||||
0.0605 -1.2000
|
||||
0.0326 -1.6000
|
||||
0.0153 -3.2000
|
||||
0.0521 -3.6000
|
||||
0.0801 -4.0000
|
||||
0.1069 -4.4000
|
||||
0.1336 -4.8000
|
||||
0.1606 -5.2000
|
||||
0.1882 -5.6000
|
||||
0.2164 -6.0000
|
||||
0.2455 -6.4000
|
||||
0.2756 -6.8000
|
||||
0.3067 -7.2000
|
||||
0.3392 -7.6000
|
||||
0.3732 -8.0000
|
||||
0.4089 -8.4000
|
||||
0.4468 -8.8000
|
||||
0.4873 -9.2000
|
||||
0.4689 -9.6000
|
||||
0.4208 -10.0000
|
||||
0.3666 -10.4000
|
||||
0.3033 -10.8000
|
||||
0.2229 -11.2000
|
||||
0.0871 -11.6000
|
||||
-0.2434 10.0000
|
||||
0.2434 10.0000
|
||||
-0.2434 10.0000
|
||||
0.2434 10.0000
|
||||
-0.2590 10.0000
|
||||
0.2590 10.0000
|
||||
0.3024 10.0000
|
||||
-0.3024 10.0000
|
||||
-0.4304 10.0000
|
||||
0.4304 10.0000
|
||||
0.2037 9.6000
|
||||
-0.2037 9.6000
|
||||
-0.2786 9.6000
|
||||
0.2786 9.6000
|
||||
-0.2786 9.6000
|
||||
0.2786 9.6000
|
||||
-0.2907 9.6000
|
||||
0.2907 9.6000
|
||||
-0.4460 9.6000
|
||||
0.4460 9.6000
|
||||
-0.3155 9.2000
|
||||
0.3155 9.2000
|
||||
-0.3155 9.2000
|
||||
0.3155 9.2000
|
||||
-0.3234 9.2000
|
||||
0.3234 9.2000
|
||||
-0.4617 9.2000
|
||||
0.4617 9.2000
|
||||
-0.3544 8.8000
|
||||
0.3544 8.8000
|
||||
-0.3544 8.8000
|
||||
0.3544 8.8000
|
||||
-0.3574 8.8000
|
||||
0.3574 8.8000
|
||||
-0.4775 8.8000
|
||||
0.4775 8.8000
|
||||
-0.3929 8.4000
|
||||
0.3929 8.4000
|
||||
-0.3958 8.4000
|
||||
0.3958 8.4000
|
||||
-0.3958 8.4000
|
||||
0.3958 8.4000
|
||||
-0.4935 8.4000
|
||||
0.4935 8.4000
|
||||
-0.4304 8.0000
|
||||
0.4304 8.0000
|
||||
-0.4403 8.0000
|
||||
0.4403 8.0000
|
||||
-0.4403 8.0000
|
||||
0.4403 8.0000
|
||||
0.4904 8.0000
|
||||
-0.4904 8.0000
|
||||
-0.4703 7.6000
|
||||
0.4703 7.6000
|
||||
0.4741 7.6000
|
||||
-0.4741 7.6000
|
||||
-0.4887 7.6000
|
||||
0.4887 7.6000
|
||||
-0.4887 7.6000
|
||||
0.4887 7.6000
|
||||
0.4577 7.2000
|
||||
-0.4577 7.2000
|
||||
0.4578 7.2000
|
||||
-0.4578 7.2000
|
||||
0.4578 7.2000
|
||||
-0.4578 7.2000
|
||||
0.4868 7.2000
|
||||
-0.4868 7.2000
|
||||
0.3970 6.8000
|
||||
-0.3970 6.8000
|
||||
0.3970 6.8000
|
||||
-0.3970 6.8000
|
||||
0.4398 6.8000
|
||||
-0.4398 6.8000
|
||||
0.4412 6.8000
|
||||
-0.4412 6.8000
|
||||
0.3249 6.4000
|
||||
-0.3249 6.4000
|
||||
0.3249 6.4000
|
||||
-0.3249 6.4000
|
||||
0.3874 6.4000
|
||||
-0.3874 6.4000
|
||||
0.4245 6.4000
|
||||
-0.4245 6.4000
|
||||
0.2311 6.0000
|
||||
-0.2311 6.0000
|
||||
0.2311 6.0000
|
||||
-0.2311 6.0000
|
||||
0.3270 6.0000
|
||||
-0.3270 6.0000
|
||||
0.4076 6.0000
|
||||
-0.4076 6.0000
|
||||
0.0338 5.6000
|
||||
-0.0338 5.6000
|
||||
0.0338 5.6000
|
||||
-0.0338 5.6000
|
||||
0.2526 5.6000
|
||||
-0.2526 5.6000
|
||||
0.3906 5.6000
|
||||
-0.3906 5.6000
|
||||
0.1442 5.2000
|
||||
-0.1442 5.2000
|
||||
0.3733 5.2000
|
||||
-0.3733 5.2000
|
||||
0.3559 4.8000
|
||||
-0.3559 4.8000
|
||||
0.3383 4.4000
|
||||
-0.3383 4.4000
|
||||
0.3205 4.0000
|
||||
-0.3205 4.0000
|
||||
0.3024 3.6000
|
||||
-0.3024 3.6000
|
||||
0.2841 3.2000
|
||||
-0.2841 3.2000
|
||||
0.2656 2.8000
|
||||
-0.2656 2.8000
|
||||
0.2469 2.4000
|
||||
-0.2469 2.4000
|
||||
0.2278 2.0000
|
||||
-0.2278 2.0000
|
||||
0.2085 1.6000
|
||||
-0.2085 1.6000
|
||||
0.1889 1.2000
|
||||
-0.1889 1.2000
|
||||
0.1688 0.8000
|
||||
-0.1688 0.8000
|
||||
0.1484 0.4000
|
||||
-0.1484 0.4000
|
||||
0.1275 0.0000
|
||||
-0.1275 0.0000
|
||||
0.1060 -0.4000
|
||||
-0.1060 -0.4000
|
||||
0.0836 -0.8000
|
||||
-0.0836 -0.8000
|
||||
0.0596 -1.2000
|
||||
-0.0596 -1.2000
|
||||
0.0313 -1.6000
|
||||
-0.0313 -1.6000
|
||||
-0.0159 -3.2000
|
||||
0.0159 -3.2000
|
||||
-0.0526 -3.6000
|
||||
0.0526 -3.6000
|
||||
-0.0806 -4.0000
|
||||
0.0806 -4.0000
|
||||
-0.1074 -4.4000
|
||||
0.1074 -4.4000
|
||||
-0.1342 -4.8000
|
||||
0.1342 -4.8000
|
||||
-0.1612 -5.2000
|
||||
0.1612 -5.2000
|
||||
-0.1888 -5.6000
|
||||
0.1888 -5.6000
|
||||
-0.2171 -6.0000
|
||||
0.2171 -6.0000
|
||||
-0.2462 -6.4000
|
||||
0.2462 -6.4000
|
||||
-0.2763 -6.8000
|
||||
0.2763 -6.8000
|
||||
-0.3075 -7.2000
|
||||
0.3075 -7.2000
|
||||
-0.3400 -7.6000
|
||||
0.3400 -7.6000
|
||||
-0.3740 -8.0000
|
||||
0.3740 -8.0000
|
||||
-0.4098 -8.4000
|
||||
0.4098 -8.4000
|
||||
-0.4477 -8.8000
|
||||
0.4477 -8.8000
|
||||
-0.4883 -9.2000
|
||||
0.4883 -9.2000
|
||||
0.4678 -9.6000
|
||||
-0.4678 -9.6000
|
||||
0.4196 -10.0000
|
||||
-0.4196 -10.0000
|
||||
0.3653 -10.4000
|
||||
-0.3653 -10.4000
|
||||
0.3017 -10.8000
|
||||
-0.3017 -10.8000
|
||||
0.2207 -11.2000
|
||||
-0.2207 -11.2000
|
||||
0.0814 -11.6000
|
||||
-0.0814 -11.6000
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,160 +1,318 @@
|
|||
# Re(k), E-Ef
|
||||
# k-point 1
|
||||
0.0236 7.0000
|
||||
0.0236 7.0000
|
||||
0.0234 7.0000
|
||||
-0.0234 7.0000
|
||||
0.0234 7.0000
|
||||
-0.0234 7.0000
|
||||
0.2298 7.0000
|
||||
0.2441 7.0000
|
||||
-0.2298 7.0000
|
||||
-0.2442 7.0000
|
||||
0.2442 7.0000
|
||||
0.3495 7.0000
|
||||
0.4052 7.0000
|
||||
-0.3495 7.0000
|
||||
0.4051 7.0000
|
||||
-0.4051 7.0000
|
||||
-0.4503 7.0000
|
||||
0.4503 7.0000
|
||||
-0.4503 7.0000
|
||||
0.4503 7.0000
|
||||
0.2125 6.8000
|
||||
-0.2125 6.8000
|
||||
-0.2538 6.8000
|
||||
0.2538 6.8000
|
||||
0.3385 6.8000
|
||||
0.3944 6.8000
|
||||
-0.3385 6.8000
|
||||
0.3943 6.8000
|
||||
-0.3943 6.8000
|
||||
-0.4581 6.8000
|
||||
0.4581 6.8000
|
||||
-0.4581 6.8000
|
||||
0.4581 6.8000
|
||||
0.1937 6.6000
|
||||
-0.1937 6.6000
|
||||
-0.2635 6.6000
|
||||
0.2635 6.6000
|
||||
0.3270 6.6000
|
||||
-0.3270 6.6000
|
||||
0.3829 6.6000
|
||||
-0.3829 6.6000
|
||||
-0.4661 6.6000
|
||||
0.4661 6.6000
|
||||
-0.4661 6.6000
|
||||
0.4661 6.6000
|
||||
0.1729 6.4000
|
||||
0.2736 6.4000
|
||||
-0.1729 6.4000
|
||||
-0.2737 6.4000
|
||||
0.2737 6.4000
|
||||
0.3152 6.4000
|
||||
-0.3152 6.4000
|
||||
0.3706 6.4000
|
||||
-0.3706 6.4000
|
||||
-0.4745 6.4000
|
||||
0.4745 6.4000
|
||||
-0.4745 6.4000
|
||||
0.4745 6.4000
|
||||
0.1492 6.2000
|
||||
0.2850 6.2000
|
||||
-0.1492 6.2000
|
||||
-0.2851 6.2000
|
||||
0.2851 6.2000
|
||||
0.3029 6.2000
|
||||
0.3567 6.2000
|
||||
-0.3029 6.2000
|
||||
0.3566 6.2000
|
||||
-0.3566 6.2000
|
||||
-0.4837 6.2000
|
||||
0.4837 6.2000
|
||||
-0.4837 6.2000
|
||||
0.4837 6.2000
|
||||
0.1209 6.0000
|
||||
0.1210 6.0000
|
||||
-0.1210 6.0000
|
||||
0.2901 6.0000
|
||||
0.3001 6.0000
|
||||
0.3386 6.0000
|
||||
-0.2901 6.0000
|
||||
-0.3003 6.0000
|
||||
0.3003 6.0000
|
||||
0.3384 6.0000
|
||||
-0.3384 6.0000
|
||||
0.0837 5.8000
|
||||
-0.0837 5.8000
|
||||
0.2767 5.8000
|
||||
-0.2767 5.8000
|
||||
0.2626 5.6000
|
||||
-0.2626 5.6000
|
||||
0.2478 5.4000
|
||||
-0.2478 5.4000
|
||||
0.2320 5.2000
|
||||
0.4849 5.2000
|
||||
0.4849 5.2000
|
||||
-0.2320 5.2000
|
||||
0.4848 5.2000
|
||||
-0.4848 5.2000
|
||||
0.4848 5.2000
|
||||
-0.4848 5.2000
|
||||
0.2150 5.0000
|
||||
0.4746 5.0000
|
||||
0.4746 5.0000
|
||||
-0.2150 5.0000
|
||||
0.4745 5.0000
|
||||
-0.4745 5.0000
|
||||
0.4745 5.0000
|
||||
-0.4745 5.0000
|
||||
0.1966 4.8000
|
||||
-0.1966 4.8000
|
||||
0.4650 4.8000
|
||||
-0.4650 4.8000
|
||||
0.4650 4.8000
|
||||
-0.4650 4.8000
|
||||
0.1763 4.6000
|
||||
-0.1763 4.6000
|
||||
0.4556 4.6000
|
||||
-0.4556 4.6000
|
||||
0.4556 4.6000
|
||||
-0.4556 4.6000
|
||||
0.1533 4.4000
|
||||
0.4462 4.4000
|
||||
0.4462 4.4000
|
||||
-0.1533 4.4000
|
||||
0.4461 4.4000
|
||||
-0.4461 4.4000
|
||||
0.4461 4.4000
|
||||
-0.4461 4.4000
|
||||
0.1262 4.2000
|
||||
-0.1262 4.2000
|
||||
0.4366 4.2000
|
||||
-0.4366 4.2000
|
||||
0.4366 4.2000
|
||||
-0.4366 4.2000
|
||||
0.0913 4.0000
|
||||
0.2636 4.0000
|
||||
-0.0913 4.0000
|
||||
0.2637 4.0000
|
||||
-0.2637 4.0000
|
||||
-0.3217 4.0000
|
||||
0.3217 4.0000
|
||||
0.4269 4.0000
|
||||
-0.4269 4.0000
|
||||
0.4269 4.0000
|
||||
-0.4269 4.0000
|
||||
0.0278 3.8000
|
||||
-0.0278 3.8000
|
||||
0.2413 3.8000
|
||||
-0.2413 3.8000
|
||||
-0.3352 3.8000
|
||||
0.3352 3.8000
|
||||
0.4171 3.8000
|
||||
0.4171 3.8000
|
||||
0.2204 3.6000
|
||||
0.4170 3.8000
|
||||
-0.4170 3.8000
|
||||
0.4170 3.8000
|
||||
-0.4170 3.8000
|
||||
0.2205 3.6000
|
||||
-0.2205 3.6000
|
||||
-0.3459 3.6000
|
||||
0.3459 3.6000
|
||||
0.4070 3.6000
|
||||
0.4070 3.6000
|
||||
0.4069 3.6000
|
||||
-0.4069 3.6000
|
||||
0.4069 3.6000
|
||||
-0.4069 3.6000
|
||||
0.1991 3.4000
|
||||
-0.1991 3.4000
|
||||
-0.3556 3.4000
|
||||
0.3556 3.4000
|
||||
0.3966 3.4000
|
||||
-0.3966 3.4000
|
||||
0.3966 3.4000
|
||||
-0.3966 3.4000
|
||||
0.1764 3.2000
|
||||
0.3647 3.2000
|
||||
0.3861 3.2000
|
||||
0.3861 3.2000
|
||||
-0.1764 3.2000
|
||||
-0.3648 3.2000
|
||||
0.3648 3.2000
|
||||
0.3860 3.2000
|
||||
-0.3860 3.2000
|
||||
0.3860 3.2000
|
||||
-0.3860 3.2000
|
||||
0.1509 3.0000
|
||||
0.3736 3.0000
|
||||
-0.1509 3.0000
|
||||
-0.3737 3.0000
|
||||
0.3737 3.0000
|
||||
0.3752 3.0000
|
||||
-0.3752 3.0000
|
||||
0.3752 3.0000
|
||||
-0.3752 3.0000
|
||||
0.1209 2.8000
|
||||
-0.1209 2.8000
|
||||
0.3640 2.8000
|
||||
-0.3640 2.8000
|
||||
0.3640 2.8000
|
||||
0.3823 2.8000
|
||||
0.0812 2.6000
|
||||
-0.3640 2.8000
|
||||
-0.3824 2.8000
|
||||
0.3824 2.8000
|
||||
0.0811 2.6000
|
||||
-0.0811 2.6000
|
||||
0.3525 2.6000
|
||||
-0.3525 2.6000
|
||||
0.3525 2.6000
|
||||
0.3910 2.6000
|
||||
-0.3525 2.6000
|
||||
-0.3911 2.6000
|
||||
0.3911 2.6000
|
||||
0.3406 2.4000
|
||||
-0.3406 2.4000
|
||||
0.3406 2.4000
|
||||
0.3997 2.4000
|
||||
0.3283 2.2000
|
||||
0.3283 2.2000
|
||||
0.4084 2.2000
|
||||
0.3155 2.0000
|
||||
0.3155 2.0000
|
||||
0.4173 2.0000
|
||||
0.3021 1.8000
|
||||
0.3021 1.8000
|
||||
0.4265 1.8000
|
||||
-0.3406 2.4000
|
||||
-0.3998 2.4000
|
||||
0.3998 2.4000
|
||||
0.3282 2.2000
|
||||
-0.3282 2.2000
|
||||
0.3282 2.2000
|
||||
-0.3282 2.2000
|
||||
-0.4085 2.2000
|
||||
0.4085 2.2000
|
||||
0.3154 2.0000
|
||||
-0.3154 2.0000
|
||||
0.3154 2.0000
|
||||
-0.3154 2.0000
|
||||
-0.4175 2.0000
|
||||
0.4175 2.0000
|
||||
0.3020 1.8000
|
||||
-0.3020 1.8000
|
||||
0.3020 1.8000
|
||||
-0.3020 1.8000
|
||||
-0.4266 1.8000
|
||||
0.4266 1.8000
|
||||
0.2881 1.6000
|
||||
-0.2881 1.6000
|
||||
0.2881 1.6000
|
||||
0.4360 1.6000
|
||||
0.2735 1.4000
|
||||
0.2735 1.4000
|
||||
0.4460 1.4000
|
||||
-0.2881 1.6000
|
||||
-0.4361 1.6000
|
||||
0.4361 1.6000
|
||||
0.2734 1.4000
|
||||
-0.2734 1.4000
|
||||
0.2734 1.4000
|
||||
-0.2734 1.4000
|
||||
-0.4462 1.4000
|
||||
0.4462 1.4000
|
||||
0.2579 1.2000
|
||||
-0.2579 1.2000
|
||||
0.2579 1.2000
|
||||
0.4569 1.2000
|
||||
-0.2579 1.2000
|
||||
-0.4572 1.2000
|
||||
0.4572 1.2000
|
||||
0.2414 1.0000
|
||||
-0.2414 1.0000
|
||||
0.2414 1.0000
|
||||
0.4698 1.0000
|
||||
0.2237 0.8000
|
||||
0.2237 0.8000
|
||||
0.4903 0.8000
|
||||
0.2045 0.6000
|
||||
0.2045 0.6000
|
||||
0.1832 0.4000
|
||||
0.1832 0.4000
|
||||
0.1591 0.2000
|
||||
0.1591 0.2000
|
||||
0.1307 0.0000
|
||||
0.1307 0.0000
|
||||
0.0940 -0.2000
|
||||
0.0940 -0.2000
|
||||
0.0241 -0.4000
|
||||
0.0241 -0.4000
|
||||
0.4897 -1.4000
|
||||
0.4674 -1.6000
|
||||
-0.2414 1.0000
|
||||
-0.4702 1.0000
|
||||
0.4702 1.0000
|
||||
0.2236 0.8000
|
||||
-0.2236 0.8000
|
||||
0.2236 0.8000
|
||||
-0.2236 0.8000
|
||||
-0.4916 0.8000
|
||||
0.4916 0.8000
|
||||
0.2044 0.6000
|
||||
-0.2044 0.6000
|
||||
0.2044 0.6000
|
||||
-0.2044 0.6000
|
||||
0.1831 0.4000
|
||||
-0.1831 0.4000
|
||||
0.1831 0.4000
|
||||
-0.1831 0.4000
|
||||
0.1590 0.2000
|
||||
-0.1590 0.2000
|
||||
0.1590 0.2000
|
||||
-0.1590 0.2000
|
||||
0.1305 0.0000
|
||||
-0.1305 0.0000
|
||||
0.1305 0.0000
|
||||
-0.1305 0.0000
|
||||
0.0937 -0.2000
|
||||
-0.0937 -0.2000
|
||||
0.0937 -0.2000
|
||||
-0.0937 -0.2000
|
||||
0.0231 -0.4000
|
||||
-0.0231 -0.4000
|
||||
0.0231 -0.4000
|
||||
-0.0231 -0.4000
|
||||
0.4901 -1.4000
|
||||
-0.4901 -1.4000
|
||||
0.4675 -1.6000
|
||||
-0.4675 -1.6000
|
||||
0.4530 -1.8000
|
||||
-0.4530 -1.8000
|
||||
0.4404 -2.0000
|
||||
-0.4404 -2.0000
|
||||
0.4284 -2.2000
|
||||
0.4169 -2.4000
|
||||
0.4055 -2.6000
|
||||
0.3941 -2.8000
|
||||
0.3826 -3.0000
|
||||
0.3710 -3.2000
|
||||
0.3592 -3.4000
|
||||
0.3471 -3.6000
|
||||
0.3348 -3.8000
|
||||
0.3221 -4.0000
|
||||
0.3090 -4.2000
|
||||
0.2955 -4.4000
|
||||
0.2814 -4.6000
|
||||
0.2666 -4.8000
|
||||
0.2511 -5.0000
|
||||
0.2347 -5.2000
|
||||
0.2172 -5.4000
|
||||
0.1982 -5.6000
|
||||
0.1773 -5.8000
|
||||
0.1538 -6.0000
|
||||
0.1260 -6.2000
|
||||
0.0903 -6.4000
|
||||
0.0218 -6.6000
|
||||
-0.4284 -2.2000
|
||||
0.4168 -2.4000
|
||||
-0.4168 -2.4000
|
||||
0.4054 -2.6000
|
||||
-0.4054 -2.6000
|
||||
0.3940 -2.8000
|
||||
-0.3940 -2.8000
|
||||
0.3825 -3.0000
|
||||
-0.3825 -3.0000
|
||||
0.3708 -3.2000
|
||||
-0.3708 -3.2000
|
||||
0.3590 -3.4000
|
||||
-0.3590 -3.4000
|
||||
0.3470 -3.6000
|
||||
-0.3470 -3.6000
|
||||
0.3346 -3.8000
|
||||
-0.3346 -3.8000
|
||||
0.3219 -4.0000
|
||||
-0.3219 -4.0000
|
||||
0.3088 -4.2000
|
||||
-0.3088 -4.2000
|
||||
0.2952 -4.4000
|
||||
-0.2952 -4.4000
|
||||
0.2811 -4.6000
|
||||
-0.2811 -4.6000
|
||||
0.2664 -4.8000
|
||||
-0.2664 -4.8000
|
||||
0.2509 -5.0000
|
||||
-0.2509 -5.0000
|
||||
0.2344 -5.2000
|
||||
-0.2344 -5.2000
|
||||
0.2168 -5.4000
|
||||
-0.2168 -5.4000
|
||||
0.1978 -5.6000
|
||||
-0.1978 -5.6000
|
||||
0.1769 -5.8000
|
||||
-0.1769 -5.8000
|
||||
0.1532 -6.0000
|
||||
-0.1532 -6.0000
|
||||
0.1253 -6.2000
|
||||
-0.1253 -6.2000
|
||||
0.0893 -6.4000
|
||||
-0.0893 -6.4000
|
||||
0.0170 -6.6000
|
||||
-0.0170 -6.6000
|
||||
|
|
|
|||
|
|
@ -1,183 +1,364 @@
|
|||
# Im(k), E-Ef
|
||||
# k-point 1
|
||||
-0.5004 1.0000
|
||||
-0.2485 1.0000
|
||||
-0.2485 1.0000
|
||||
-1.0973 1.0000
|
||||
-0.5733 1.0000
|
||||
-0.5421 1.0000
|
||||
-1.1567 1.0000
|
||||
-1.1567 1.0000
|
||||
-0.4725 0.8000
|
||||
-0.2056 0.8000
|
||||
-0.2056 0.8000
|
||||
-1.1084 0.8000
|
||||
-0.4858 0.8000
|
||||
-0.5003 1.0000
|
||||
-0.2483 1.0000
|
||||
-0.2483 1.0000
|
||||
-0.5732 1.0000
|
||||
-0.5422 1.0000
|
||||
-1.0972 1.0000
|
||||
-1.1566 1.0000
|
||||
-1.1566 1.0000
|
||||
-1.0972 1.0000
|
||||
-1.1566 1.0000
|
||||
-1.1566 1.0000
|
||||
-0.5003 1.0000
|
||||
-0.5732 1.0000
|
||||
-0.5422 1.0000
|
||||
-0.2483 1.0000
|
||||
-0.2483 1.0000
|
||||
-0.4724 0.8000
|
||||
-0.2053 0.8000
|
||||
-0.2053 0.8000
|
||||
-0.5591 0.8000
|
||||
-1.1575 0.8000
|
||||
-1.1575 0.8000
|
||||
-0.4426 0.6000
|
||||
-0.1447 0.6000
|
||||
-0.1447 0.6000
|
||||
-0.4143 0.6000
|
||||
-0.5440 0.6000
|
||||
-0.4859 0.8000
|
||||
-1.1083 0.8000
|
||||
-1.1574 0.8000
|
||||
-1.1574 0.8000
|
||||
-1.1083 0.8000
|
||||
-1.1574 0.8000
|
||||
-1.1574 0.8000
|
||||
-0.4724 0.8000
|
||||
-0.5591 0.8000
|
||||
-0.4859 0.8000
|
||||
-0.2053 0.8000
|
||||
-0.2053 0.8000
|
||||
-0.4424 0.6000
|
||||
-0.1443 0.6000
|
||||
-0.1443 0.6000
|
||||
-0.4145 0.6000
|
||||
-0.5439 0.6000
|
||||
-1.1191 0.6000
|
||||
-1.1582 0.6000
|
||||
-1.1582 0.6000
|
||||
-0.4098 0.4000
|
||||
-0.3150 0.4000
|
||||
-1.1295 0.4000
|
||||
-1.1191 0.6000
|
||||
-1.1582 0.6000
|
||||
-1.1582 0.6000
|
||||
-0.4424 0.6000
|
||||
-0.5439 0.6000
|
||||
-0.4145 0.6000
|
||||
-0.1443 0.6000
|
||||
-0.1443 0.6000
|
||||
-0.4097 0.4000
|
||||
-0.3153 0.4000
|
||||
-0.5277 0.4000
|
||||
-1.1589 0.4000
|
||||
-1.1589 0.4000
|
||||
-0.3732 0.2000
|
||||
-0.1266 0.2000
|
||||
-1.1294 0.4000
|
||||
-1.1588 0.4000
|
||||
-1.1588 0.4000
|
||||
-1.1294 0.4000
|
||||
-1.1588 0.4000
|
||||
-1.1588 0.4000
|
||||
-0.4097 0.4000
|
||||
-0.5277 0.4000
|
||||
-0.3153 0.4000
|
||||
-0.3731 0.2000
|
||||
-0.1274 0.2000
|
||||
-0.5101 0.2000
|
||||
-1.1395 0.2000
|
||||
-1.1595 0.2000
|
||||
-1.1595 0.2000
|
||||
-0.3312 0.0000
|
||||
-1.1594 0.2000
|
||||
-1.1594 0.2000
|
||||
-1.1395 0.2000
|
||||
-1.1594 0.2000
|
||||
-1.1594 0.2000
|
||||
-0.3731 0.2000
|
||||
-0.5101 0.2000
|
||||
-0.1274 0.2000
|
||||
-0.3311 0.0000
|
||||
-0.4910 0.0000
|
||||
-1.1492 0.0000
|
||||
-1.1600 0.0000
|
||||
-1.1600 0.0000
|
||||
-0.2808 -0.2000
|
||||
-1.1599 0.0000
|
||||
-1.1599 0.0000
|
||||
-1.1492 0.0000
|
||||
-1.1599 0.0000
|
||||
-1.1599 0.0000
|
||||
-0.3311 0.0000
|
||||
-0.4910 0.0000
|
||||
-0.2806 -0.2000
|
||||
-0.4701 -0.2000
|
||||
-1.1587 -0.2000
|
||||
-1.1604 -0.2000
|
||||
-1.1604 -0.2000
|
||||
-0.2153 -0.4000
|
||||
-0.4472 -0.4000
|
||||
-1.1680 -0.4000
|
||||
-1.1607 -0.4000
|
||||
-1.1607 -0.4000
|
||||
-0.1076 -0.6000
|
||||
-1.1603 -0.2000
|
||||
-1.1603 -0.2000
|
||||
-1.1587 -0.2000
|
||||
-1.1603 -0.2000
|
||||
-1.1603 -0.2000
|
||||
-0.4701 -0.2000
|
||||
-0.2806 -0.2000
|
||||
-0.2150 -0.4000
|
||||
-0.4471 -0.4000
|
||||
-1.1679 -0.4000
|
||||
-1.1606 -0.4000
|
||||
-1.1606 -0.4000
|
||||
-1.1679 -0.4000
|
||||
-1.1606 -0.4000
|
||||
-1.1606 -0.4000
|
||||
-0.4471 -0.4000
|
||||
-0.2150 -0.4000
|
||||
-0.1070 -0.6000
|
||||
-0.4216 -0.6000
|
||||
-1.1770 -0.6000
|
||||
-1.1609 -0.6000
|
||||
-1.1609 -0.6000
|
||||
-0.2381 -0.8000
|
||||
-1.1608 -0.6000
|
||||
-1.1608 -0.6000
|
||||
-1.1770 -0.6000
|
||||
-1.1608 -0.6000
|
||||
-1.1608 -0.6000
|
||||
-0.4216 -0.6000
|
||||
-0.1070 -0.6000
|
||||
-0.2377 -0.8000
|
||||
-0.3929 -0.8000
|
||||
-1.1859 -0.8000
|
||||
-1.1610 -0.8000
|
||||
-1.1610 -0.8000
|
||||
-1.1858 -0.8000
|
||||
-1.1609 -0.8000
|
||||
-1.1609 -0.8000
|
||||
-1.1858 -0.8000
|
||||
-1.1609 -0.8000
|
||||
-1.1609 -0.8000
|
||||
-0.3929 -0.8000
|
||||
-0.2377 -0.8000
|
||||
-0.3600 -1.0000
|
||||
-0.3781 -1.0000
|
||||
-0.3779 -1.0000
|
||||
-1.1945 -1.0000
|
||||
-1.1610 -1.0000
|
||||
-1.1610 -1.0000
|
||||
-1.1609 -1.0000
|
||||
-1.1609 -1.0000
|
||||
-1.1945 -1.0000
|
||||
-1.1609 -1.0000
|
||||
-1.1609 -1.0000
|
||||
-0.3600 -1.0000
|
||||
-0.3779 -1.0000
|
||||
-0.3216 -1.2000
|
||||
-1.2030 -1.2000
|
||||
-0.4696 -1.2000
|
||||
-0.4694 -1.2000
|
||||
-1.2029 -1.2000
|
||||
-1.1608 -1.2000
|
||||
-1.1608 -1.2000
|
||||
-1.2029 -1.2000
|
||||
-1.1608 -1.2000
|
||||
-1.1608 -1.2000
|
||||
-0.4694 -1.2000
|
||||
-0.3216 -1.2000
|
||||
-0.2748 -1.4000
|
||||
-1.2113 -1.4000
|
||||
-0.5398 -1.4000
|
||||
-0.5396 -1.4000
|
||||
-1.2112 -1.4000
|
||||
-1.1605 -1.4000
|
||||
-1.1605 -1.4000
|
||||
-1.2112 -1.4000
|
||||
-1.1605 -1.4000
|
||||
-1.1605 -1.4000
|
||||
-0.5396 -1.4000
|
||||
-0.2748 -1.4000
|
||||
-0.2139 -1.6000
|
||||
-0.5972 -1.6000
|
||||
-1.2194 -1.6000
|
||||
-0.5973 -1.6000
|
||||
-1.1601 -1.6000
|
||||
-1.1601 -1.6000
|
||||
-0.1178 -1.8000
|
||||
-1.2275 -1.8000
|
||||
-0.6465 -1.8000
|
||||
-1.1596 -1.8000
|
||||
-1.1596 -1.8000
|
||||
-0.1133 -2.0000
|
||||
-0.1133 -2.0000
|
||||
-1.2354 -2.0000
|
||||
-0.6895 -2.0000
|
||||
-1.2194 -1.6000
|
||||
-1.1601 -1.6000
|
||||
-1.1601 -1.6000
|
||||
-0.5972 -1.6000
|
||||
-0.2139 -1.6000
|
||||
-0.1179 -1.8000
|
||||
-0.6464 -1.8000
|
||||
-1.2274 -1.8000
|
||||
-1.1595 -1.8000
|
||||
-1.1595 -1.8000
|
||||
-1.2274 -1.8000
|
||||
-1.1595 -1.8000
|
||||
-1.1595 -1.8000
|
||||
-0.6464 -1.8000
|
||||
-0.1179 -1.8000
|
||||
-0.1138 -2.0000
|
||||
-0.1138 -2.0000
|
||||
-0.6894 -2.0000
|
||||
-1.2353 -2.0000
|
||||
-1.1588 -2.0000
|
||||
-1.1588 -2.0000
|
||||
-0.2421 -2.2000
|
||||
-0.2421 -2.2000
|
||||
-1.2353 -2.0000
|
||||
-1.1588 -2.0000
|
||||
-1.1588 -2.0000
|
||||
-0.6894 -2.0000
|
||||
-0.1138 -2.0000
|
||||
-0.1138 -2.0000
|
||||
-0.2424 -2.2000
|
||||
-0.2424 -2.2000
|
||||
-0.7277 -2.2000
|
||||
-1.2431 -2.2000
|
||||
-0.7278 -2.2000
|
||||
-1.1579 -2.2000
|
||||
-1.1579 -2.2000
|
||||
-1.2508 -2.4000
|
||||
-0.3220 -2.4000
|
||||
-0.3220 -2.4000
|
||||
-0.7625 -2.4000
|
||||
-1.2431 -2.2000
|
||||
-1.1579 -2.2000
|
||||
-1.1579 -2.2000
|
||||
-0.7277 -2.2000
|
||||
-0.2424 -2.2000
|
||||
-0.2424 -2.2000
|
||||
-0.3222 -2.4000
|
||||
-0.3222 -2.4000
|
||||
-0.7624 -2.4000
|
||||
-1.2507 -2.4000
|
||||
-1.1568 -2.4000
|
||||
-1.1568 -2.4000
|
||||
-0.3850 -2.6000
|
||||
-0.3850 -2.6000
|
||||
-1.2583 -2.6000
|
||||
-0.7942 -2.6000
|
||||
-1.2507 -2.4000
|
||||
-1.1568 -2.4000
|
||||
-1.1568 -2.4000
|
||||
-0.7624 -2.4000
|
||||
-0.3222 -2.4000
|
||||
-0.3222 -2.4000
|
||||
-0.3852 -2.6000
|
||||
-0.3852 -2.6000
|
||||
-0.7941 -2.6000
|
||||
-1.2582 -2.6000
|
||||
-1.1555 -2.6000
|
||||
-1.1555 -2.6000
|
||||
-1.2657 -2.8000
|
||||
-0.4386 -2.8000
|
||||
-0.4386 -2.8000
|
||||
-1.2582 -2.6000
|
||||
-1.1555 -2.6000
|
||||
-1.1555 -2.6000
|
||||
-0.7941 -2.6000
|
||||
-0.3852 -2.6000
|
||||
-0.3852 -2.6000
|
||||
-0.4388 -2.8000
|
||||
-0.4388 -2.8000
|
||||
-0.8234 -2.8000
|
||||
-1.1540 -2.8000
|
||||
-1.1540 -2.8000
|
||||
-1.2730 -3.0000
|
||||
-0.4862 -3.0000
|
||||
-0.4862 -3.0000
|
||||
-1.2656 -2.8000
|
||||
-1.1539 -2.8000
|
||||
-1.1539 -2.8000
|
||||
-1.2656 -2.8000
|
||||
-1.1539 -2.8000
|
||||
-1.1539 -2.8000
|
||||
-0.8234 -2.8000
|
||||
-0.4388 -2.8000
|
||||
-0.4388 -2.8000
|
||||
-0.4863 -3.0000
|
||||
-0.4863 -3.0000
|
||||
-0.8506 -3.0000
|
||||
-1.1522 -3.0000
|
||||
-1.1522 -3.0000
|
||||
-1.2803 -3.2000
|
||||
-0.5294 -3.2000
|
||||
-0.5294 -3.2000
|
||||
-1.2730 -3.0000
|
||||
-1.1521 -3.0000
|
||||
-1.1521 -3.0000
|
||||
-1.2730 -3.0000
|
||||
-1.1521 -3.0000
|
||||
-1.1521 -3.0000
|
||||
-0.8506 -3.0000
|
||||
-0.4863 -3.0000
|
||||
-0.4863 -3.0000
|
||||
-0.5295 -3.2000
|
||||
-0.5295 -3.2000
|
||||
-1.2802 -3.2000
|
||||
-0.8760 -3.2000
|
||||
-1.1501 -3.2000
|
||||
-1.1501 -3.2000
|
||||
-1.2874 -3.4000
|
||||
-0.5694 -3.4000
|
||||
-0.5694 -3.4000
|
||||
-1.1500 -3.2000
|
||||
-1.1500 -3.2000
|
||||
-1.2802 -3.2000
|
||||
-1.1500 -3.2000
|
||||
-1.1500 -3.2000
|
||||
-0.8760 -3.2000
|
||||
-0.5295 -3.2000
|
||||
-0.5295 -3.2000
|
||||
-0.5695 -3.4000
|
||||
-0.5695 -3.4000
|
||||
-1.2873 -3.4000
|
||||
-0.8999 -3.4000
|
||||
-1.1476 -3.4000
|
||||
-1.1476 -3.4000
|
||||
-1.2945 -3.6000
|
||||
-0.6070 -3.6000
|
||||
-0.6070 -3.6000
|
||||
-1.2873 -3.4000
|
||||
-1.1476 -3.4000
|
||||
-1.1476 -3.4000
|
||||
-0.8999 -3.4000
|
||||
-0.5695 -3.4000
|
||||
-0.5695 -3.4000
|
||||
-0.6071 -3.6000
|
||||
-0.6071 -3.6000
|
||||
-1.2944 -3.6000
|
||||
-0.9224 -3.6000
|
||||
-1.1448 -3.6000
|
||||
-1.1448 -3.6000
|
||||
-1.1447 -3.6000
|
||||
-1.1447 -3.6000
|
||||
-1.2944 -3.6000
|
||||
-1.1447 -3.6000
|
||||
-1.1447 -3.6000
|
||||
-0.9224 -3.6000
|
||||
-0.6071 -3.6000
|
||||
-0.6071 -3.6000
|
||||
-0.6428 -3.8000
|
||||
-0.6428 -3.8000
|
||||
-1.3014 -3.8000
|
||||
-1.3013 -3.8000
|
||||
-0.9438 -3.8000
|
||||
-1.1415 -3.8000
|
||||
-1.1415 -3.8000
|
||||
-1.3083 -4.0000
|
||||
-0.6771 -4.0000
|
||||
-0.6771 -4.0000
|
||||
-1.3013 -3.8000
|
||||
-1.1415 -3.8000
|
||||
-1.1415 -3.8000
|
||||
-0.9438 -3.8000
|
||||
-0.6428 -3.8000
|
||||
-0.6428 -3.8000
|
||||
-0.6772 -4.0000
|
||||
-0.6772 -4.0000
|
||||
-1.3082 -4.0000
|
||||
-0.9641 -4.0000
|
||||
-1.1377 -4.0000
|
||||
-1.1377 -4.0000
|
||||
-0.1897 -4.2000
|
||||
-1.3151 -4.2000
|
||||
-1.3082 -4.0000
|
||||
-1.1377 -4.0000
|
||||
-1.1377 -4.0000
|
||||
-0.9641 -4.0000
|
||||
-0.6772 -4.0000
|
||||
-0.6772 -4.0000
|
||||
-0.1896 -4.2000
|
||||
-0.7105 -4.2000
|
||||
-0.7105 -4.2000
|
||||
-1.3150 -4.2000
|
||||
-0.9835 -4.2000
|
||||
-1.1333 -4.2000
|
||||
-1.1333 -4.2000
|
||||
-0.2743 -4.4000
|
||||
-1.3219 -4.4000
|
||||
-0.7432 -4.4000
|
||||
-0.7432 -4.4000
|
||||
-1.1332 -4.2000
|
||||
-1.1332 -4.2000
|
||||
-1.3150 -4.2000
|
||||
-1.1332 -4.2000
|
||||
-1.1332 -4.2000
|
||||
-0.9835 -4.2000
|
||||
-0.7105 -4.2000
|
||||
-0.7105 -4.2000
|
||||
-0.1896 -4.2000
|
||||
-0.2742 -4.4000
|
||||
-1.3218 -4.4000
|
||||
-0.7433 -4.4000
|
||||
-0.7433 -4.4000
|
||||
-1.0021 -4.4000
|
||||
-1.1281 -4.4000
|
||||
-1.1281 -4.4000
|
||||
-1.1280 -4.4000
|
||||
-1.1280 -4.4000
|
||||
-1.3218 -4.4000
|
||||
-1.1280 -4.4000
|
||||
-1.1280 -4.4000
|
||||
-1.0021 -4.4000
|
||||
-0.7433 -4.4000
|
||||
-0.7433 -4.4000
|
||||
-0.2742 -4.4000
|
||||
-0.3360 -4.6000
|
||||
-1.3285 -4.6000
|
||||
-0.7756 -4.6000
|
||||
-0.7756 -4.6000
|
||||
-1.3284 -4.6000
|
||||
-0.7757 -4.6000
|
||||
-0.7757 -4.6000
|
||||
-1.0199 -4.6000
|
||||
-1.1219 -4.6000
|
||||
-1.1219 -4.6000
|
||||
-0.1511 -4.8000
|
||||
-1.1218 -4.6000
|
||||
-1.1218 -4.6000
|
||||
-1.3284 -4.6000
|
||||
-1.1218 -4.6000
|
||||
-1.1218 -4.6000
|
||||
-1.0199 -4.6000
|
||||
-0.7757 -4.6000
|
||||
-0.7757 -4.6000
|
||||
-0.3360 -4.6000
|
||||
-0.1510 -4.8000
|
||||
-0.3862 -4.8000
|
||||
-1.3351 -4.8000
|
||||
-0.8083 -4.8000
|
||||
-0.8083 -4.8000
|
||||
-1.3350 -4.8000
|
||||
-0.8084 -4.8000
|
||||
-0.8084 -4.8000
|
||||
-1.0370 -4.8000
|
||||
-1.1144 -4.8000
|
||||
-1.1144 -4.8000
|
||||
-1.3350 -4.8000
|
||||
-1.1144 -4.8000
|
||||
-1.1144 -4.8000
|
||||
-1.0370 -4.8000
|
||||
-0.8084 -4.8000
|
||||
-0.8084 -4.8000
|
||||
-0.3862 -4.8000
|
||||
-0.1510 -4.8000
|
||||
|
|
|
|||
|
|
@ -1,59 +1,116 @@
|
|||
# Re(k), E-Ef
|
||||
# k-point 1
|
||||
-0.1759 1.0000
|
||||
0.1759 1.0000
|
||||
-0.1903 0.8000
|
||||
0.1903 0.8000
|
||||
-0.2049 0.6000
|
||||
0.2049 0.6000
|
||||
0.0501 0.4000
|
||||
0.0501 0.4000
|
||||
-0.0511 0.4000
|
||||
0.0511 0.4000
|
||||
-0.0511 0.4000
|
||||
0.0511 0.4000
|
||||
-0.2196 0.4000
|
||||
0.2196 0.4000
|
||||
0.1683 0.2000
|
||||
0.1683 0.2000
|
||||
-0.1687 0.2000
|
||||
0.1687 0.2000
|
||||
-0.1687 0.2000
|
||||
0.1687 0.2000
|
||||
-0.2347 0.2000
|
||||
0.2347 0.2000
|
||||
0.2386 0.0000
|
||||
0.2386 0.0000
|
||||
-0.2389 0.0000
|
||||
0.2389 0.0000
|
||||
-0.2389 0.0000
|
||||
0.2389 0.0000
|
||||
-0.2504 0.0000
|
||||
0.2504 0.0000
|
||||
0.2865 0.0000
|
||||
-0.2860 0.0000
|
||||
0.2860 0.0000
|
||||
-0.2667 -0.2000
|
||||
0.2667 -0.2000
|
||||
0.2979 -0.2000
|
||||
0.2979 -0.2000
|
||||
0.4505 -0.2000
|
||||
0.2841 -0.4000
|
||||
0.3527 -0.4000
|
||||
0.3527 -0.4000
|
||||
0.3966 -0.4000
|
||||
0.2037 -0.6000
|
||||
0.3030 -0.6000
|
||||
0.4059 -0.6000
|
||||
0.4059 -0.6000
|
||||
0.1623 -0.8000
|
||||
-0.2981 -0.2000
|
||||
0.2981 -0.2000
|
||||
-0.2981 -0.2000
|
||||
0.2981 -0.2000
|
||||
-0.4502 -0.2000
|
||||
0.4502 -0.2000
|
||||
-0.2842 -0.4000
|
||||
0.2842 -0.4000
|
||||
-0.3529 -0.4000
|
||||
0.3529 -0.4000
|
||||
-0.3529 -0.4000
|
||||
0.3529 -0.4000
|
||||
0.3969 -0.4000
|
||||
-0.3969 -0.4000
|
||||
0.2043 -0.6000
|
||||
-0.2043 -0.6000
|
||||
-0.3031 -0.6000
|
||||
0.3031 -0.6000
|
||||
-0.4061 -0.6000
|
||||
0.4061 -0.6000
|
||||
-0.4061 -0.6000
|
||||
0.4061 -0.6000
|
||||
-0.1627 -0.8000
|
||||
0.1627 -0.8000
|
||||
-0.3242 -0.8000
|
||||
0.3242 -0.8000
|
||||
0.4593 -0.8000
|
||||
0.4593 -0.8000
|
||||
0.2628 -1.0000
|
||||
0.3490 -1.0000
|
||||
0.4857 -1.0000
|
||||
0.4857 -1.0000
|
||||
0.3469 -1.2000
|
||||
0.3810 -1.2000
|
||||
0.4270 -1.2000
|
||||
0.4270 -1.2000
|
||||
0.3621 -1.4000
|
||||
0.3621 -1.4000
|
||||
0.4354 -1.4000
|
||||
0.4434 -1.4000
|
||||
0.2860 -1.6000
|
||||
0.2860 -1.6000
|
||||
0.1841 -1.8000
|
||||
0.1841 -1.8000
|
||||
-0.4594 -0.8000
|
||||
0.4594 -0.8000
|
||||
-0.4594 -0.8000
|
||||
0.4594 -0.8000
|
||||
-0.2630 -1.0000
|
||||
0.2630 -1.0000
|
||||
-0.3491 -1.0000
|
||||
0.3491 -1.0000
|
||||
0.4855 -1.0000
|
||||
-0.4855 -1.0000
|
||||
0.4855 -1.0000
|
||||
-0.4855 -1.0000
|
||||
-0.3472 -1.2000
|
||||
0.3472 -1.2000
|
||||
-0.3811 -1.2000
|
||||
0.3811 -1.2000
|
||||
0.4268 -1.2000
|
||||
-0.4268 -1.2000
|
||||
0.4268 -1.2000
|
||||
-0.4268 -1.2000
|
||||
0.3619 -1.4000
|
||||
-0.3619 -1.4000
|
||||
0.3619 -1.4000
|
||||
-0.3619 -1.4000
|
||||
-0.4357 -1.4000
|
||||
0.4357 -1.4000
|
||||
-0.4438 -1.4000
|
||||
0.4438 -1.4000
|
||||
0.2857 -1.6000
|
||||
-0.2857 -1.6000
|
||||
0.2857 -1.6000
|
||||
-0.2857 -1.6000
|
||||
0.1837 -1.8000
|
||||
-0.1837 -1.8000
|
||||
0.1837 -1.8000
|
||||
-0.1837 -1.8000
|
||||
-0.1429 -2.0000
|
||||
0.1429 -2.0000
|
||||
-0.2399 -2.2000
|
||||
0.2399 -2.2000
|
||||
0.3131 -2.4000
|
||||
-0.3130 -2.4000
|
||||
0.3130 -2.4000
|
||||
-0.3774 -2.6000
|
||||
0.3774 -2.6000
|
||||
0.4380 -2.8000
|
||||
-0.4379 -2.8000
|
||||
0.4379 -2.8000
|
||||
-0.4974 -3.0000
|
||||
0.4974 -3.0000
|
||||
0.4420 -3.2000
|
||||
0.3780 -3.4000
|
||||
0.3068 -3.6000
|
||||
0.2199 -3.8000
|
||||
0.0716 -4.0000
|
||||
0.2225 -4.8000
|
||||
0.4421 -3.2000
|
||||
-0.4421 -3.2000
|
||||
0.3781 -3.4000
|
||||
-0.3781 -3.4000
|
||||
0.3069 -3.6000
|
||||
-0.3069 -3.6000
|
||||
0.2200 -3.8000
|
||||
-0.2200 -3.8000
|
||||
0.0719 -4.0000
|
||||
-0.0719 -4.0000
|
||||
-0.2223 -4.8000
|
||||
0.2223 -4.8000
|
||||
|
|
|
|||
|
|
@ -1,6 +1,7 @@
|
|||
|
||||
Program POST-PROC v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:53:51
|
||||
Program POST-PROC v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 7:30
|
||||
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
|
||||
Check: negative/imaginary core charge= -0.000002 0.000000
|
||||
|
||||
|
|
@ -78,7 +79,7 @@
|
|||
noins = 18
|
||||
norb = 54
|
||||
norbf = 54
|
||||
nrz = 25
|
||||
nrz = 24
|
||||
|
||||
iorb type ibeta ang. mom. m position (a_0)
|
||||
1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)
|
||||
|
|
@ -136,192 +137,338 @@
|
|||
53 1 6 2 4 taunew( 53)=( 0.0000 0.0000 1.4140)
|
||||
54 1 6 2 5 taunew( 54)=( 0.0000 0.0000 1.4140)
|
||||
k slab z(k) z(k+1) crossing(iorb=1,norb)
|
||||
1 0.0000 0.0566 0.0566 111111111111111111000000000000000000000000000000000000
|
||||
2 0.0566 0.1131 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
3 0.1131 0.1697 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
4 0.1697 0.2262 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
5 0.2262 0.2828 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
6 0.2828 0.3394 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
7 0.3394 0.3959 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
8 0.3959 0.4525 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
9 0.4525 0.5090 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
10 0.5090 0.5656 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
11 0.5656 0.6222 0.0566 111111111111111111111111111111111111000000000000000000
|
||||
12 0.6222 0.6787 0.0566 000000000000000000111111111111111111000000000000000000
|
||||
13 0.6787 0.7353 0.0566 000000000000000000111111111111111111000000000000000000
|
||||
14 0.7353 0.7918 0.0566 000000000000000000111111111111111111000000000000000000
|
||||
15 0.7918 0.8484 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
16 0.8484 0.9050 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
17 0.9050 0.9615 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
18 0.9615 1.0181 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
19 1.0181 1.0746 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
20 1.0746 1.1312 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
21 1.1312 1.1878 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
22 1.1878 1.2443 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
23 1.2443 1.3009 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
24 1.3009 1.3574 0.0566 000000000000000000111111111111111111111111111111111111
|
||||
25 1.3574 1.4140 0.0566 000000000000000000000000000000000000111111111111111111
|
||||
1 0.0000 0.0589 0.0589 111111111111111111000000000000000000000000000000000000
|
||||
2 0.0589 0.1178 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
3 0.1178 0.1767 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
4 0.1767 0.2357 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
5 0.2357 0.2946 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
6 0.2946 0.3535 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
7 0.3535 0.4124 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
8 0.4124 0.4713 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
9 0.4713 0.5302 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
10 0.5302 0.5892 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
11 0.5892 0.6481 0.0589 111111111111111111111111111111111111000000000000000000
|
||||
12 0.6481 0.7070 0.0589 000000000000000000111111111111111111000000000000000000
|
||||
13 0.7070 0.7659 0.0589 000000000000000000111111111111111111000000000000000000
|
||||
14 0.7659 0.8248 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
15 0.8248 0.8838 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
16 0.8838 0.9427 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
17 0.9427 1.0016 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
18 1.0016 1.0605 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
19 1.0605 1.1194 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
20 1.1194 1.1783 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
21 1.1783 1.2372 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
22 1.2372 1.2962 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
23 1.2962 1.3551 0.0589 000000000000000000111111111111111111111111111111111111
|
||||
24 1.3551 1.4140 0.0589 000000000000000000000000000000000000111111111111111111
|
||||
|
||||
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
ngper, shell number = 45 9
|
||||
ngper, n2d = 45 34
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1758931 0.0000000 1.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1758931 0.0000000 1.0000000
|
||||
|
||||
-0.1758934 0.0000000 1.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1903496 0.0000000 0.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1903496 0.0000000 0.8000000
|
||||
|
||||
-0.1903469 0.0000000 0.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2048849 0.0000000 0.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2048849 0.0000000 0.6000000
|
||||
|
||||
-0.2048792 0.0000000 0.6000000
|
||||
Nchannels of the left tip = 3
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0511158 0.0000000 0.4000000
|
||||
-0.0511158 0.0000000 0.4000000
|
||||
-0.2196327 0.0000000 0.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0511158 0.0000000 0.4000000
|
||||
0.0511158 0.0000000 0.4000000
|
||||
0.2196327 0.0000000 0.4000000
|
||||
|
||||
-0.0500625 0.0000000 0.4000000
|
||||
-0.0500625 0.0000000 0.4000000
|
||||
-0.2196238 0.0000000 0.4000000
|
||||
Nchannels of the left tip = 3
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1686686 0.0000000 0.2000000
|
||||
-0.1686686 0.0000000 0.2000000
|
||||
-0.2347370 0.0000000 0.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1686686 0.0000000 0.2000000
|
||||
0.1686686 0.0000000 0.2000000
|
||||
0.2347370 0.0000000 0.2000000
|
||||
|
||||
-0.1683364 0.0000000 0.2000000
|
||||
-0.1683364 0.0000000 0.2000000
|
||||
-0.2347246 0.0000000 0.2000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2388525 0.0000000 0.0000000
|
||||
-0.2388525 0.0000000 0.0000000
|
||||
-0.2503674 0.0000000 0.0000000
|
||||
-0.2860453 0.0000000 0.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2388525 0.0000000 0.0000000
|
||||
0.2388525 0.0000000 0.0000000
|
||||
0.2503674 0.0000000 0.0000000
|
||||
0.2860453 0.0000000 0.0000000
|
||||
|
||||
-0.2386045 0.0000000 0.0000000
|
||||
-0.2386045 0.0000000 0.0000000
|
||||
-0.2503512 0.0000000 0.0000000
|
||||
-0.2864756 0.0000000 0.0000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2667416 0.0000000 -0.2000000
|
||||
-0.2981377 0.0000000 -0.2000000
|
||||
-0.2981377 0.0000000 -0.2000000
|
||||
-0.4501801 0.0000000 -0.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2667416 0.0000000 -0.2000000
|
||||
0.2981377 0.0000000 -0.2000000
|
||||
0.2981377 0.0000000 -0.2000000
|
||||
0.4501801 0.0000000 -0.2000000
|
||||
|
||||
-0.2667207 0.0000000 -0.2000000
|
||||
-0.2979259 0.0000000 -0.2000000
|
||||
-0.2979259 0.0000000 -0.2000000
|
||||
-0.4504998 0.0000000 -0.2000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2841604 0.0000000 -0.4000000
|
||||
-0.3529412 0.0000000 -0.4000000
|
||||
-0.3529412 0.0000000 -0.4000000
|
||||
0.3969499 0.0000000 -0.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2841604 0.0000000 -0.4000000
|
||||
0.3529412 0.0000000 -0.4000000
|
||||
0.3529412 0.0000000 -0.4000000
|
||||
-0.3969499 0.0000000 -0.4000000
|
||||
|
||||
-0.2841340 0.0000000 -0.4000000
|
||||
-0.3527484 0.0000000 -0.4000000
|
||||
-0.3527484 0.0000000 -0.4000000
|
||||
0.3965869 0.0000000 -0.4000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2042996 0.0000000 -0.6000000
|
||||
-0.3030771 0.0000000 -0.6000000
|
||||
-0.4060994 0.0000000 -0.6000000
|
||||
-0.4060994 0.0000000 -0.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2042996 0.0000000 -0.6000000
|
||||
0.3030771 0.0000000 -0.6000000
|
||||
0.4060994 0.0000000 -0.6000000
|
||||
0.4060994 0.0000000 -0.6000000
|
||||
|
||||
0.2037440 0.0000000 -0.6000000
|
||||
-0.3030433 0.0000000 -0.6000000
|
||||
-0.4059161 0.0000000 -0.6000000
|
||||
-0.4059161 0.0000000 -0.6000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1626876 0.0000000 -0.8000000
|
||||
-0.3242436 0.0000000 -0.8000000
|
||||
-0.4594399 0.0000000 -0.8000000
|
||||
-0.4594399 0.0000000 -0.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1626876 0.0000000 -0.8000000
|
||||
0.3242436 0.0000000 -0.8000000
|
||||
0.4594399 0.0000000 -0.8000000
|
||||
0.4594399 0.0000000 -0.8000000
|
||||
|
||||
-0.1622785 0.0000000 -0.8000000
|
||||
-0.3241995 0.0000000 -0.8000000
|
||||
-0.4592574 0.0000000 -0.8000000
|
||||
-0.4592574 0.0000000 -0.8000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2630352 0.0000000 -1.0000000
|
||||
-0.3490934 0.0000000 -1.0000000
|
||||
0.4855126 0.0000000 -1.0000000
|
||||
0.4855126 0.0000000 -1.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2630352 0.0000000 -1.0000000
|
||||
0.3490934 0.0000000 -1.0000000
|
||||
-0.4855126 0.0000000 -1.0000000
|
||||
-0.4855126 0.0000000 -1.0000000
|
||||
|
||||
-0.2627523 0.0000000 -1.0000000
|
||||
-0.3490328 0.0000000 -1.0000000
|
||||
0.4856727 0.0000000 -1.0000000
|
||||
0.4856727 0.0000000 -1.0000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3471796 0.0000000 -1.2000000
|
||||
-0.3810826 0.0000000 -1.2000000
|
||||
0.4268150 0.0000000 -1.2000000
|
||||
0.4268150 0.0000000 -1.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3471796 0.0000000 -1.2000000
|
||||
0.3810826 0.0000000 -1.2000000
|
||||
-0.4268150 0.0000000 -1.2000000
|
||||
-0.4268150 0.0000000 -1.2000000
|
||||
|
||||
-0.3469160 0.0000000 -1.2000000
|
||||
-0.3809881 0.0000000 -1.2000000
|
||||
0.4269965 0.0000000 -1.2000000
|
||||
0.4269965 0.0000000 -1.2000000
|
||||
Nchannels of the left tip = 4
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3619115 0.0000000 -1.4000000
|
||||
0.3619115 0.0000000 -1.4000000
|
||||
-0.4356520 0.0000000 -1.4000000
|
||||
-0.4437524 0.0000000 -1.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3619115 0.0000000 -1.4000000
|
||||
-0.3619115 0.0000000 -1.4000000
|
||||
0.4356520 0.0000000 -1.4000000
|
||||
0.4437524 0.0000000 -1.4000000
|
||||
|
||||
0.3621118 0.0000000 -1.4000000
|
||||
0.3621118 0.0000000 -1.4000000
|
||||
-0.4354069 0.0000000 -1.4000000
|
||||
-0.4433546 0.0000000 -1.4000000
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2857157 0.0000000 -1.6000000
|
||||
0.2857157 0.0000000 -1.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2857157 0.0000000 -1.6000000
|
||||
-0.2857157 0.0000000 -1.6000000
|
||||
|
||||
0.2859541 0.0000000 -1.6000000
|
||||
0.2859541 0.0000000 -1.6000000
|
||||
Nchannels of the left tip = 2
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1837230 0.0000000 -1.8000000
|
||||
0.1837230 0.0000000 -1.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1837230 0.0000000 -1.8000000
|
||||
-0.1837230 0.0000000 -1.8000000
|
||||
|
||||
0.1840736 0.0000000 -1.8000000
|
||||
0.1840736 0.0000000 -1.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.1428707 0.0000000 -2.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.1428707 0.0000000 -2.0000000
|
||||
|
||||
-0.1429010 0.0000000 -2.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2398660 0.0000000 -2.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2398660 0.0000000 -2.2000000
|
||||
|
||||
-0.2398936 0.0000000 -2.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3130270 0.0000000 -2.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3130270 0.0000000 -2.4000000
|
||||
|
||||
-0.3130564 0.0000000 -2.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3774019 0.0000000 -2.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3774019 0.0000000 -2.6000000
|
||||
|
||||
-0.3774341 0.0000000 -2.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4379434 0.0000000 -2.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4379434 0.0000000 -2.8000000
|
||||
|
||||
-0.4379791 0.0000000 -2.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4973939 0.0000000 -3.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4973939 0.0000000 -3.0000000
|
||||
|
||||
-0.4974297 0.0000000 -3.0000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.4420931 0.0000000 -3.2000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.4420931 0.0000000 -3.2000000
|
||||
|
||||
0.4420465 0.0000000 -3.2000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3780878 0.0000000 -3.4000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3780878 0.0000000 -3.4000000
|
||||
|
||||
0.3780332 0.0000000 -3.4000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.3068620 0.0000000 -3.6000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.3068620 0.0000000 -3.6000000
|
||||
|
||||
0.3067945 0.0000000 -3.6000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2200080 0.0000000 -3.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2200080 0.0000000 -3.8000000
|
||||
|
||||
0.2199137 0.0000000 -3.8000000
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
0.0715682 0.0000000 -4.0000000
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0718578 0.0000000 -4.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0718578 0.0000000 -4.0000000
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 0
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
|
||||
Nchannels of the left tip = 1
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.2223473 0.0000000 -4.8000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.2223474 0.0000000 -4.8000000
|
||||
|
||||
-0.2224994 0.0000000 -4.8000000
|
||||
|
||||
PWCOND : 9.45s CPU time, 9.55s wall time
|
||||
PWCOND : 29.97s CPU time, 30.15s wall time
|
||||
|
||||
init : 0.84s CPU
|
||||
init : 2.00s CPU
|
||||
poten : 0.00s CPU
|
||||
local : 0.03s CPU
|
||||
local : 0.11s CPU
|
||||
|
||||
scatter_forw : 7.78s CPU ( 30 calls, 0.259 s avg)
|
||||
scatter_forw : 23.77s CPU ( 30 calls, 0.792 s avg)
|
||||
|
||||
compbs : 0.80s CPU ( 30 calls, 0.027 s avg)
|
||||
compbs_2 : 0.69s CPU ( 30 calls, 0.023 s avg)
|
||||
compbs : 4.08s CPU ( 30 calls, 0.136 s avg)
|
||||
compbs_2 : 3.40s CPU ( 30 calls, 0.113 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 28Apr2008 at 15:53:46
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 17: 7:16
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -8,7 +8,9 @@
|
|||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Found additional translation: -0.5000 -0.5000 -0.5000
|
||||
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
Fractionary translation: -0.5000 -0.5000 -0.5000is a symmetry operation:
|
||||
This is a supercell, fractionary translation are disabled:
|
||||
|
||||
|
||||
bravais-lattice index = 6
|
||||
|
|
@ -39,7 +41,7 @@
|
|||
b(3) = ( 0.000000 0.000000 0.707214 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -105,9 +107,9 @@
|
|||
starting charge 19.99933, renormalised to 20.00000
|
||||
Starting wfc are 12 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.77 secs
|
||||
total cpu time spent up to now is 2.07 secs
|
||||
|
||||
per-process dynamical memory: 8.4 Mb
|
||||
per-process dynamical memory: 5.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -115,11 +117,11 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 3.2
|
||||
|
||||
total cpu time spent up to now is 1.14 secs
|
||||
total cpu time spent up to now is 3.32 secs
|
||||
|
||||
total energy = -170.61740127 Ry
|
||||
Harris-Foulkes estimate = -170.73063825 Ry
|
||||
estimated scf accuracy < 1.83567763 Ry
|
||||
total energy = -170.61747773 Ry
|
||||
Harris-Foulkes estimate = -170.73062888 Ry
|
||||
estimated scf accuracy < 1.83550399 Ry
|
||||
|
||||
total magnetization = 4.00 Bohr mag/cell
|
||||
absolute magnetization = 4.00 Bohr mag/cell
|
||||
|
|
@ -128,11 +130,11 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.18E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.48 secs
|
||||
total cpu time spent up to now is 4.46 secs
|
||||
|
||||
total energy = -171.03686101 Ry
|
||||
Harris-Foulkes estimate = -171.70359494 Ry
|
||||
estimated scf accuracy < 2.02941764 Ry
|
||||
total energy = -171.03688699 Ry
|
||||
Harris-Foulkes estimate = -171.70349481 Ry
|
||||
estimated scf accuracy < 2.02915694 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.53 Bohr mag/cell
|
||||
|
|
@ -141,124 +143,111 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.18E-03, avg # of iterations = 1.7
|
||||
|
||||
total cpu time spent up to now is 1.79 secs
|
||||
total cpu time spent up to now is 5.49 secs
|
||||
|
||||
total energy = -171.40352291 Ry
|
||||
Harris-Foulkes estimate = -171.35359969 Ry
|
||||
estimated scf accuracy < 0.08059825 Ry
|
||||
total energy = -171.40389128 Ry
|
||||
Harris-Foulkes estimate = -171.35357248 Ry
|
||||
estimated scf accuracy < 0.08012364 Ry
|
||||
|
||||
total magnetization = 2.33 Bohr mag/cell
|
||||
absolute magnetization = 2.43 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.03E-04, avg # of iterations = 1.5
|
||||
ethr = 4.01E-04, avg # of iterations = 1.3
|
||||
|
||||
total cpu time spent up to now is 2.11 secs
|
||||
total cpu time spent up to now is 6.51 secs
|
||||
|
||||
total energy = -171.42550864 Ry
|
||||
Harris-Foulkes estimate = -171.44363531 Ry
|
||||
estimated scf accuracy < 0.13259351 Ry
|
||||
total energy = -171.43476861 Ry
|
||||
Harris-Foulkes estimate = -171.43670807 Ry
|
||||
estimated scf accuracy < 0.02008773 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.58 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.03E-04, avg # of iterations = 1.0
|
||||
ethr = 1.00E-04, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 2.40 secs
|
||||
total cpu time spent up to now is 7.51 secs
|
||||
|
||||
total energy = -171.43727026 Ry
|
||||
Harris-Foulkes estimate = -171.43831795 Ry
|
||||
estimated scf accuracy < 0.03264447 Ry
|
||||
total energy = -171.43457206 Ry
|
||||
Harris-Foulkes estimate = -171.44262004 Ry
|
||||
estimated scf accuracy < 0.08381738 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.56 Bohr mag/cell
|
||||
absolute magnetization = 1.54 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.63E-04, avg # of iterations = 1.0
|
||||
ethr = 1.00E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 2.70 secs
|
||||
total cpu time spent up to now is 8.50 secs
|
||||
|
||||
total energy = -171.43907584 Ry
|
||||
Harris-Foulkes estimate = -171.43873546 Ry
|
||||
estimated scf accuracy < 0.00205418 Ry
|
||||
total energy = -171.43912738 Ry
|
||||
Harris-Foulkes estimate = -171.43870017 Ry
|
||||
estimated scf accuracy < 0.00198809 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.52 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.03E-05, avg # of iterations = 1.0
|
||||
ethr = 9.94E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 3.00 secs
|
||||
total cpu time spent up to now is 9.50 secs
|
||||
|
||||
total energy = -171.43925394 Ry
|
||||
Harris-Foulkes estimate = -171.43913737 Ry
|
||||
estimated scf accuracy < 0.00065245 Ry
|
||||
total energy = -171.43927431 Ry
|
||||
Harris-Foulkes estimate = -171.43920088 Ry
|
||||
estimated scf accuracy < 0.00047747 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.50 Bohr mag/cell
|
||||
absolute magnetization = 1.49 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.26E-06, avg # of iterations = 1.4
|
||||
ethr = 2.39E-06, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 3.30 secs
|
||||
total cpu time spent up to now is 10.52 secs
|
||||
|
||||
total energy = -171.43933573 Ry
|
||||
Harris-Foulkes estimate = -171.43933390 Ry
|
||||
estimated scf accuracy < 0.00002317 Ry
|
||||
total energy = -171.43933577 Ry
|
||||
Harris-Foulkes estimate = -171.43933643 Ry
|
||||
estimated scf accuracy < 0.00001564 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.46 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.16E-07, avg # of iterations = 1.7
|
||||
ethr = 7.82E-08, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 3.62 secs
|
||||
total cpu time spent up to now is 11.62 secs
|
||||
|
||||
total energy = -171.43934026 Ry
|
||||
Harris-Foulkes estimate = -171.43933925 Ry
|
||||
estimated scf accuracy < 0.00000210 Ry
|
||||
total energy = -171.43934081 Ry
|
||||
Harris-Foulkes estimate = -171.43934087 Ry
|
||||
estimated scf accuracy < 0.00000200 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.46 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.05E-08, avg # of iterations = 2.0
|
||||
ethr = 9.98E-09, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 3.94 secs
|
||||
total cpu time spent up to now is 12.69 secs
|
||||
|
||||
total energy = -171.43934117 Ry
|
||||
Harris-Foulkes estimate = -171.43934124 Ry
|
||||
estimated scf accuracy < 0.00000079 Ry
|
||||
total energy = -171.43934124 Ry
|
||||
Harris-Foulkes estimate = -171.43934121 Ry
|
||||
estimated scf accuracy < 0.00000017 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.46 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.95E-09, avg # of iterations = 1.2
|
||||
ethr = 8.38E-10, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.25 secs
|
||||
|
||||
total energy = -171.43934125 Ry
|
||||
Harris-Foulkes estimate = -171.43934125 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.46 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.11E-11, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 4.55 secs
|
||||
total cpu time spent up to now is 13.66 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -267,33 +256,33 @@
|
|||
|
||||
k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev):
|
||||
|
||||
7.0678 10.7420 11.1473 12.3978 13.0136 13.0185 13.3234 13.8333
|
||||
14.2237 14.5524 14.7977 18.3342 28.1017 28.4565
|
||||
7.0678 10.7420 11.1474 12.3978 13.0136 13.0186 13.3234 13.8333
|
||||
14.2238 14.5525 14.7977 18.3343 28.1017 28.4565
|
||||
|
||||
k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev):
|
||||
|
||||
9.5334 9.5334 11.8075 11.8076 12.7984 12.7984 13.7197 13.7197
|
||||
13.9088 13.9089 15.0338 15.0338 31.7594 31.7595
|
||||
9.5334 9.5334 11.8075 11.8076 12.7984 12.7985 13.7197 13.7197
|
||||
13.9089 13.9089 15.0339 15.0339 31.7594 31.7595
|
||||
|
||||
k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev):
|
||||
|
||||
9.6806 11.2950 11.7922 12.0053 12.4443 12.7866 13.3306 13.6938
|
||||
14.4579 14.7025 14.9078 19.6231 22.7158 28.6255
|
||||
9.6806 11.2951 11.7922 12.0053 12.4443 12.7866 13.3307 13.6938
|
||||
14.4579 14.7025 14.9079 19.6231 22.7158 28.6255
|
||||
|
||||
k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev):
|
||||
|
||||
10.3734 10.3734 12.5876 12.5877 13.0381 13.0381 13.0705 13.0705
|
||||
14.5280 14.5280 16.3089 16.3089 23.6270 23.6271
|
||||
10.3734 10.3734 12.5877 12.5877 13.0381 13.0381 13.0705 13.0705
|
||||
14.5281 14.5281 16.3090 16.3090 23.6271 23.6271
|
||||
|
||||
k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev):
|
||||
|
||||
10.4994 10.8437 11.1353 11.1759 13.3936 13.5756 14.4145 14.5520
|
||||
14.6504 14.8183 16.3675 20.8179 24.7053 26.1259
|
||||
10.4994 10.8437 11.1354 11.1759 13.3937 13.5756 14.4145 14.5520
|
||||
14.6505 14.8183 16.3675 20.8179 24.7053 26.1260
|
||||
|
||||
k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev):
|
||||
|
||||
11.5828 11.5828 11.7714 11.7714 12.0662 12.0662 13.9358 13.9358
|
||||
14.5580 14.5581 19.7210 19.7210 24.9043 24.9044
|
||||
11.5828 11.5828 11.7715 11.7715 12.0662 12.0662 13.9358 13.9358
|
||||
14.5581 14.5582 19.7210 19.7210 24.9044 24.9044
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
|
@ -301,87 +290,87 @@
|
|||
k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev):
|
||||
|
||||
7.1179 11.1561 11.8296 13.1173 13.7342 13.8274 13.9256 14.4776
|
||||
14.8900 15.1890 15.6248 18.6810 28.3365 28.6582
|
||||
14.8901 15.1890 15.6249 18.6810 28.3365 28.6582
|
||||
|
||||
k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev):
|
||||
|
||||
9.6463 9.6463 12.5262 12.5262 13.4333 13.4333 14.5017 14.5017
|
||||
14.5262 14.5263 15.7259 15.7259 31.9879 31.9879
|
||||
9.6463 9.6463 12.5262 12.5262 13.4333 13.4333 14.5017 14.5018
|
||||
14.5262 14.5263 15.7260 15.7260 31.9879 31.9879
|
||||
|
||||
k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev):
|
||||
|
||||
9.8336 11.8434 12.2644 12.6034 13.0750 13.4446 14.0404 14.3348
|
||||
9.8336 11.8434 12.2644 12.6034 13.0750 13.4447 14.0404 14.3349
|
||||
15.1507 15.4969 15.6569 19.9778 23.0479 28.8554
|
||||
|
||||
k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev):
|
||||
|
||||
10.7895 10.7895 13.1634 13.1634 13.5506 13.5506 13.7129 13.7129
|
||||
15.3211 15.3211 16.8387 16.8388 23.9761 23.9761
|
||||
10.7895 10.7896 13.1634 13.1635 13.5506 13.5506 13.7129 13.7130
|
||||
15.3211 15.3211 16.8388 16.8388 23.9761 23.9761
|
||||
|
||||
k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev):
|
||||
|
||||
10.8249 11.2841 11.7524 11.7554 14.0712 14.1592 15.0773 15.3164
|
||||
15.4523 15.6747 16.8353 21.0891 24.9310 26.3800
|
||||
10.8249 11.2841 11.7524 11.7554 14.0712 14.1592 15.0774 15.3165
|
||||
15.4523 15.6748 16.8353 21.0891 24.9310 26.3800
|
||||
|
||||
k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev):
|
||||
|
||||
11.9821 11.9822 12.3413 12.3413 12.6824 12.6824 14.5812 14.5812
|
||||
15.4522 15.4522 20.0851 20.0852 25.1753 25.1753
|
||||
15.4522 15.4523 20.0852 20.0852 25.1753 25.1753
|
||||
|
||||
the Fermi energy is 15.4336 ev
|
||||
|
||||
! total energy = -171.43934125 Ry
|
||||
Harris-Foulkes estimate = -171.43934126 Ry
|
||||
estimated scf accuracy < 2.1E-09 Ry
|
||||
Harris-Foulkes estimate = -171.43934125 Ry
|
||||
estimated scf accuracy < 5.0E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 1.17694756 Ry
|
||||
hartree contribution = 28.49868559 Ry
|
||||
xc contribution = -59.22645331 Ry
|
||||
one-electron contribution = 1.17701474 Ry
|
||||
hartree contribution = 28.49858767 Ry
|
||||
xc contribution = -59.22642257 Ry
|
||||
ewald contribution = -141.88841449 Ry
|
||||
smearing contrib. (-TS) = -0.00010660 Ry
|
||||
|
||||
total magnetization = 1.33 Bohr mag/cell
|
||||
absolute magnetization = 1.46 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 12 iterations
|
||||
convergence has been achieved in 11 iterations
|
||||
|
||||
Writing output data file ni.save
|
||||
|
||||
PWSCF : 4.61s CPU time, 4.79s wall time
|
||||
PWSCF : 13.80s CPU time, 14.51s wall time
|
||||
|
||||
init_run : 0.74s CPU
|
||||
electrons : 3.78s CPU
|
||||
init_run : 1.98s CPU
|
||||
electrons : 11.59s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.19s CPU
|
||||
potinit : 0.09s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.54s CPU ( 12 calls, 0.128 s avg)
|
||||
sum_band : 1.33s CPU ( 12 calls, 0.111 s avg)
|
||||
v_of_rho : 0.10s CPU ( 13 calls, 0.007 s avg)
|
||||
newd : 0.73s CPU ( 13 calls, 0.056 s avg)
|
||||
mix_rho : 0.05s CPU ( 12 calls, 0.004 s avg)
|
||||
c_bands : 5.34s CPU ( 11 calls, 0.485 s avg)
|
||||
sum_band : 3.79s CPU ( 11 calls, 0.344 s avg)
|
||||
v_of_rho : 0.21s CPU ( 12 calls, 0.018 s avg)
|
||||
newd : 2.07s CPU ( 12 calls, 0.173 s avg)
|
||||
mix_rho : 0.17s CPU ( 11 calls, 0.015 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.05s CPU ( 300 calls, 0.000 s avg)
|
||||
cegterg : 1.38s CPU ( 144 calls, 0.010 s avg)
|
||||
init_us_2 : 0.12s CPU ( 276 calls, 0.000 s avg)
|
||||
cegterg : 4.95s CPU ( 132 calls, 0.038 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.96s CPU ( 389 calls, 0.002 s avg)
|
||||
s_psi : 0.07s CPU ( 389 calls, 0.000 s avg)
|
||||
g_psi : 0.03s CPU ( 233 calls, 0.000 s avg)
|
||||
cdiaghg : 0.17s CPU ( 377 calls, 0.000 s avg)
|
||||
h_psi : 3.77s CPU ( 352 calls, 0.011 s avg)
|
||||
s_psi : 0.31s CPU ( 352 calls, 0.001 s avg)
|
||||
g_psi : 0.04s CPU ( 208 calls, 0.000 s avg)
|
||||
cdiaghg : 0.38s CPU ( 340 calls, 0.001 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.06s CPU ( 389 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.31s CPU ( 352 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.08s CPU ( 533 calls, 0.000 s avg)
|
||||
cft3 : 0.12s CPU ( 187 calls, 0.001 s avg)
|
||||
cft3s : 0.89s CPU ( 11272 calls, 0.000 s avg)
|
||||
interpolate : 0.05s CPU ( 50 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 444 calls, 0.000 s avg)
|
||||
calbec : 0.36s CPU ( 484 calls, 0.001 s avg)
|
||||
cft3 : 0.45s CPU ( 172 calls, 0.003 s avg)
|
||||
cft3s : 3.43s CPU ( 10374 calls, 0.000 s avg)
|
||||
interpolate : 0.15s CPU ( 46 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 408 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,19 +1,19 @@
|
|||
# E-Ef, T
|
||||
3.000000 6.957100
|
||||
2.700000 6.671975
|
||||
2.500000 5.000565
|
||||
1.600000 4.841560
|
||||
1.000000 4.435692
|
||||
0.900000 2.840829
|
||||
0.100000 2.403156
|
||||
-0.100000 1.910067
|
||||
3.000000 6.956757
|
||||
2.700000 6.672396
|
||||
2.500000 4.999845
|
||||
1.600000 4.841801
|
||||
1.000000 4.434929
|
||||
0.900000 2.842299
|
||||
0.100000 2.402435
|
||||
-0.100000 1.911552
|
||||
-0.250000 0.000000
|
||||
-1.150000 0.000000
|
||||
-1.450000 0.287658
|
||||
-1.900000 0.000032
|
||||
-3.000000 0.847892
|
||||
-4.000000 1.036619
|
||||
-5.000000 1.013783
|
||||
-6.000000 0.736719
|
||||
-6.200000 0.474296
|
||||
-1.450000 0.289728
|
||||
-1.900000 0.000066
|
||||
-3.000000 0.847581
|
||||
-4.000000 1.036380
|
||||
-5.000000 1.011714
|
||||
-6.000000 0.734890
|
||||
-6.200000 0.473509
|
||||
-6.450000 0.000000
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
# Im(k), E-Ef
|
||||
# k-point 1
|
||||
-0.3623 0.0000
|
||||
-0.3623 0.0000
|
||||
-0.1581 0.0000
|
||||
-0.1581 0.0000
|
||||
-0.3623 0.0000
|
||||
-0.3623 0.0000
|
||||
-0.4880 0.0000
|
||||
-0.4880 0.0000
|
||||
-1.0638 0.0000
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program POST-PROC v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50:16
|
||||
Program POST-PROC v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:17:59
|
||||
|
||||
Check: negative/imaginary core charge= -0.000004 0.000000
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program POST-PROC v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:51: 4
|
||||
Program POST-PROC v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:21:34
|
||||
|
||||
Check: negative/imaginary core charge= -0.000004 0.000000
|
||||
|
||||
|
|
@ -211,14 +211,14 @@
|
|||
0.3204214 0.0000000 0.0000000
|
||||
|
||||
|
||||
PWCOND : 12.59s CPU time, 12.95s wall time
|
||||
PWCOND : 50.71s CPU time, 54.11s wall time
|
||||
|
||||
init : 1.19s CPU
|
||||
poten : 0.01s CPU
|
||||
local : 0.48s CPU
|
||||
init : 3.05s CPU
|
||||
poten : 0.02s CPU
|
||||
local : 2.65s CPU
|
||||
|
||||
scatter_forw : 9.89s CPU
|
||||
scatter_forw : 38.54s CPU
|
||||
|
||||
compbs : 1.02s CPU
|
||||
compbs_2 : 0.87s CPU
|
||||
compbs : 6.47s CPU
|
||||
compbs_2 : 5.42s CPU
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program POST-PROC v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:51:26
|
||||
Program POST-PROC v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:23: 6
|
||||
|
||||
Check: negative/imaginary core charge= -0.000009 0.000000
|
||||
|
||||
|
|
@ -82,7 +82,7 @@
|
|||
noins = 26
|
||||
norb = 78
|
||||
norbf = 78
|
||||
nrz = 25
|
||||
nrz = 24
|
||||
|
||||
iorb type ibeta ang. mom. m position (a_0)
|
||||
1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000)
|
||||
|
|
@ -164,31 +164,30 @@
|
|||
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 0.0566 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
2 0.0566 0.1131 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
3 0.1131 0.1697 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
4 0.1697 0.2263 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
5 0.2263 0.2828 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
6 0.2828 0.3394 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
7 0.3394 0.3960 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
8 0.3960 0.4525 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
9 0.4525 0.5091 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
10 0.5091 0.5657 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
11 0.5657 0.6222 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
12 0.6222 0.6788 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000
|
||||
13 0.6788 0.7354 0.0566 000000000000000000000000001111111111111111111111111100000000000000000000000000
|
||||
14 0.7354 0.7920 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
15 0.7920 0.8485 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
16 0.8485 0.9051 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
17 0.9051 0.9617 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
18 0.9617 1.0182 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
19 1.0182 1.0748 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
20 1.0748 1.1314 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
21 1.1314 1.1879 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
22 1.1879 1.2445 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
23 1.2445 1.3011 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
24 1.3011 1.3576 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
25 1.3576 1.4142 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111
|
||||
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
|
||||
|
|
@ -304,113 +303,123 @@
|
|||
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
||||
ngper, shell number = 57 11
|
||||
ngper, ngper*npol, n2d = 57 114 106
|
||||
ngper, ngper*npol, n2d = 57 114 108
|
||||
Nchannels of the left tip = 8
|
||||
Right moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
-0.0461744 0.0000000 0.0000000
|
||||
-0.0461744 0.0000000 0.0000000
|
||||
-0.0896138 0.0000000 0.0000000
|
||||
-0.0896138 0.0000000 0.0000000
|
||||
-0.2074278 0.0000000 0.0000000
|
||||
-0.2074278 0.0000000 0.0000000
|
||||
-0.3627028 0.0000000 0.0000000
|
||||
-0.3627028 0.0000000 0.0000000
|
||||
-0.0461333 0.0000000 0.0000000
|
||||
-0.0461333 0.0000000 0.0000000
|
||||
-0.0896674 0.0000000 0.0000000
|
||||
-0.0896674 0.0000000 0.0000000
|
||||
-0.2074417 0.0000000 0.0000000
|
||||
-0.2074417 0.0000000 0.0000000
|
||||
-0.3626881 0.0000000 0.0000000
|
||||
-0.3626881 0.0000000 0.0000000
|
||||
Left moving states:
|
||||
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
||||
0.0461744 0.0000000 0.0000000
|
||||
0.0461744 0.0000000 0.0000000
|
||||
0.0896138 0.0000000 0.0000000
|
||||
0.0896138 0.0000000 0.0000000
|
||||
0.2074278 0.0000000 0.0000000
|
||||
0.2074278 0.0000000 0.0000000
|
||||
0.3627028 0.0000000 0.0000000
|
||||
0.3627028 0.0000000 0.0000000
|
||||
0.0461333 0.0000000 0.0000000
|
||||
0.0461333 0.0000000 0.0000000
|
||||
0.0896674 0.0000000 0.0000000
|
||||
0.0896674 0.0000000 0.0000000
|
||||
0.2074417 0.0000000 0.0000000
|
||||
0.2074417 0.0000000 0.0000000
|
||||
0.3626880 0.0000000 0.0000000
|
||||
0.3626880 0.0000000 0.0000000
|
||||
|
||||
to transmit
|
||||
T_ij for propagating states:
|
||||
1 --> 1 0.9999957
|
||||
1 --> 2 0.0000000
|
||||
1 --> 3 0.0000000
|
||||
1 --> 4 0.0000000
|
||||
1 --> 5 0.0000000
|
||||
1 --> 6 0.0000000
|
||||
1 --> 7 0.0000003
|
||||
1 --> 8 0.0000002
|
||||
1.00000
|
||||
2 --> 1 0.0000000
|
||||
2 --> 2 0.9999957
|
||||
2 --> 3 0.0000000
|
||||
2 --> 4 0.0000000
|
||||
2 --> 5 0.0000000
|
||||
2 --> 6 0.0000000
|
||||
2 --> 7 0.0000002
|
||||
2 --> 8 0.0000003
|
||||
1.00000
|
||||
3 --> 1 0.0000000
|
||||
3 --> 2 0.0000000
|
||||
3 --> 3 0.9999999
|
||||
3 --> 4 0.0000000
|
||||
3 --> 5 0.0000000
|
||||
3 --> 6 0.0000000
|
||||
3 --> 7 0.0000000
|
||||
3 --> 8 0.0000000
|
||||
1.00000
|
||||
4 --> 1 0.0000000
|
||||
4 --> 2 0.0000000
|
||||
4 --> 3 0.0000000
|
||||
4 --> 4 0.9999999
|
||||
4 --> 5 0.0000000
|
||||
4 --> 6 0.0000000
|
||||
4 --> 7 0.0000000
|
||||
4 --> 8 0.0000000
|
||||
1.00000
|
||||
5 --> 1 0.0000000
|
||||
5 --> 2 0.0000000
|
||||
5 --> 3 0.0000000
|
||||
5 --> 4 0.0000000
|
||||
5 --> 5 1.0000000
|
||||
5 --> 6 0.0000000
|
||||
5 --> 7 0.0000000
|
||||
5 --> 8 0.0000000
|
||||
1.00000
|
||||
6 --> 1 0.0000000
|
||||
6 --> 2 0.0000000
|
||||
6 --> 3 0.0000000
|
||||
6 --> 4 0.0000000
|
||||
6 --> 5 0.0000000
|
||||
6 --> 6 1.0000000
|
||||
6 --> 7 0.0000000
|
||||
6 --> 8 0.0000000
|
||||
1.00000
|
||||
7 --> 1 0.0000003
|
||||
7 --> 2 0.0000002
|
||||
7 --> 3 0.0000000
|
||||
7 --> 4 0.0000000
|
||||
7 --> 5 0.0000000
|
||||
7 --> 6 0.0000000
|
||||
7 --> 7 0.9999992
|
||||
7 --> 8 0.0000000
|
||||
1.00000
|
||||
8 --> 1 0.0000002
|
||||
8 --> 2 0.0000003
|
||||
8 --> 3 0.0000000
|
||||
8 --> 4 0.0000000
|
||||
8 --> 5 0.0000000
|
||||
8 --> 6 0.0000000
|
||||
8 --> 7 0.0000000
|
||||
8 --> 8 0.9999992
|
||||
1.00000
|
||||
E-Ef(ev), T = 0.0000000 7.9999912
|
||||
Band j to band i transmissions and reflections:
|
||||
j i |T_ij|^2 |R_ij|^2
|
||||
|
||||
PWCOND : 17.23s CPU time, 17.29s wall time
|
||||
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 8.0000000
|
||||
|
||||
PWCOND : 1m 6.93s CPU time, 1m11.34s wall time
|
||||
|
||||
init : 1.09s CPU
|
||||
poten : 0.01s CPU
|
||||
local : 0.57s CPU
|
||||
init : 3.00s CPU
|
||||
poten : 0.04s CPU
|
||||
local : 3.05s CPU
|
||||
|
||||
scatter_forw : 14.64s CPU ( 2 calls, 7.319 s avg)
|
||||
scatter_forw : 54.90s CPU ( 2 calls, 27.452 s avg)
|
||||
|
||||
compbs : 0.79s CPU
|
||||
compbs_2 : 0.56s CPU
|
||||
compbs : 5.08s CPU
|
||||
compbs_2 : 3.76s CPU
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50:13
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:17:49
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -8,6 +8,11 @@
|
|||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Starting configuration read from directory:
|
||||
/home/smogunov/tmp/Pt.save/
|
||||
Failed to open directory or to read data file! Using input configuration
|
||||
|
||||
Generating pointlists ...
|
||||
new r_m : 0.2917
|
||||
|
||||
|
|
@ -21,9 +26,6 @@
|
|||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 250.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
|
|
@ -42,7 +44,7 @@
|
|||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -56,7 +58,7 @@
|
|||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 79.90000 Pt( 1.00)
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
|
@ -90,25 +92,24 @@
|
|||
Auxiliary wavefunctions 0.64 Mb ( 580, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 26, 2, 18)
|
||||
Arrays for rho mixing 2.40 Mb ( 19683, 8)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000004 0.000000
|
||||
|
||||
The potential is recalculated from file :
|
||||
/home/giannozz/tmp/Pt.save/charge-density.dat
|
||||
/home/smogunov/tmp/Pt.save/charge-density.dat
|
||||
|
||||
Starting wfc are 18 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.25 secs
|
||||
total cpu time spent up to now is 3.24 secs
|
||||
|
||||
per-process dynamical memory: 11.2 Mb
|
||||
per-process dynamical memory: 8.8 Mb
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-10, avg # of iterations = 12.9
|
||||
|
||||
total cpu time spent up to now is 2.44 secs
|
||||
total cpu time spent up to now is 9.39 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
|
|
@ -164,37 +165,37 @@
|
|||
|
||||
Writing output data file Pt.save
|
||||
|
||||
PWSCF : 2.53s CPU time, 2.56s wall time
|
||||
PWSCF : 9.56s CPU time, 9.74s wall time
|
||||
|
||||
init_run : 1.19s CPU
|
||||
electrons : 1.19s CPU
|
||||
init_run : 3.09s CPU
|
||||
electrons : 6.15s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
potinit : 0.05s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.19s CPU
|
||||
v_of_rho : 0.00s CPU
|
||||
newd : 0.06s CPU
|
||||
c_bands : 6.15s CPU
|
||||
v_of_rho : 0.01s CPU
|
||||
newd : 0.20s CPU
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
cegterg : 1.08s CPU ( 8 calls, 0.135 s avg)
|
||||
cegterg : 5.60s CPU ( 8 calls, 0.700 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.80s CPU ( 119 calls, 0.007 s avg)
|
||||
s_psi : 0.03s CPU ( 119 calls, 0.000 s avg)
|
||||
g_psi : 0.02s CPU ( 103 calls, 0.000 s avg)
|
||||
cdiaghg : 0.14s CPU ( 111 calls, 0.001 s avg)
|
||||
h_psi : 4.38s CPU ( 119 calls, 0.037 s avg)
|
||||
s_psi : 0.20s CPU ( 119 calls, 0.002 s avg)
|
||||
g_psi : 0.04s CPU ( 103 calls, 0.000 s avg)
|
||||
cdiaghg : 0.46s CPU ( 111 calls, 0.004 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.03s CPU ( 119 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.17s CPU ( 119 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU ( 119 calls, 0.000 s avg)
|
||||
cft3 : 0.01s CPU ( 12 calls, 0.000 s avg)
|
||||
cft3s : 0.61s CPU ( 5532 calls, 0.000 s avg)
|
||||
interpolate : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
calbec : 0.13s CPU ( 119 calls, 0.001 s avg)
|
||||
cft3 : 0.04s CPU ( 12 calls, 0.004 s avg)
|
||||
cft3s : 3.45s CPU ( 5532 calls, 0.001 s avg)
|
||||
interpolate : 0.02s CPU ( 4 calls, 0.006 s avg)
|
||||
davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PHONON v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50:27
|
||||
Program PHONON v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:18:45
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
|
|
@ -55,7 +55,7 @@
|
|||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
||||
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -73,7 +73,7 @@
|
|||
There are 1 irreducible representations
|
||||
|
||||
Representation 1 3 modes - To be done
|
||||
PHONON : 2.25s CPU time, 2.29s wall time
|
||||
PHONON : 6.86s CPU time, 6.96s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.6000
|
||||
|
|
@ -83,47 +83,47 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 1: Fermi energy shift (Ry) = -0.4109E-32 0.6269E-37
|
||||
Pert. # 2: Fermi energy shift (Ry) = -0.2054E-32 -0.7837E-38
|
||||
Pert. # 3: Fermi energy shift (Ry) = -0.2054E-32 0.3135E-37
|
||||
|
||||
iter # 1 total cpu time : 3.7 secs av.it.: 6.3
|
||||
iter # 1 total cpu time : 12.2 secs av.it.: 6.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.387E-07
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 1: Fermi energy shift (Ry) = -0.1643E-31 0.6122E-40
|
||||
Pert. # 2: Fermi energy shift (Ry) = -0.6163E-32 -0.7653E-41
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.3061E-40
|
||||
|
||||
iter # 2 total cpu time : 4.7 secs av.it.: 14.5
|
||||
iter # 2 total cpu time : 17.3 secs av.it.: 14.0
|
||||
thresh= 0.197E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-08
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 1: Fermi energy shift (Ry) = -0.8217E-32 -0.3061E-40
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.1643E-31 0.5740E-40
|
||||
Pert. # 3: Fermi energy shift (Ry) = -0.1643E-31 -0.3061E-40
|
||||
|
||||
iter # 3 total cpu time : 5.7 secs av.it.: 13.7
|
||||
iter # 3 total cpu time : 22.2 secs av.it.: 13.2
|
||||
thresh= 0.337E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-10
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.1643E-31 -0.3061E-40
|
||||
Pert. # 2: Fermi energy shift (Ry) = -0.1438E-31 0.5740E-40
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.8217E-32 -0.3061E-40
|
||||
|
||||
iter # 4 total cpu time : 6.7 secs av.it.: 12.7
|
||||
thresh= 0.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13
|
||||
iter # 4 total cpu time : 27.1 secs av.it.: 12.8
|
||||
thresh= 0.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-13
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.8217E-32 -0.3061E-40
|
||||
Pert. # 2: Fermi energy shift (Ry) = -0.1438E-31 0.5740E-40
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.2465E-31 -0.3061E-40
|
||||
|
||||
iter # 5 total cpu time : 7.7 secs av.it.: 13.3
|
||||
iter # 5 total cpu time : 32.0 secs av.it.: 13.3
|
||||
thresh= 0.111E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-15
|
||||
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000
|
||||
Pert. # 1: Fermi energy shift (Ry) = 0.1643E-31 -0.3061E-40
|
||||
Pert. # 2: Fermi energy shift (Ry) = -0.2054E-32 0.5740E-40
|
||||
Pert. # 3: Fermi energy shift (Ry) = -0.2465E-31 -0.3061E-40
|
||||
|
||||
iter # 6 total cpu time : 8.6 secs av.it.: 12.5
|
||||
thresh= 0.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-17
|
||||
iter # 6 total cpu time : 36.7 secs av.it.: 12.2
|
||||
thresh= 0.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-17
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -138,9 +138,9 @@
|
|||
q = ( 0.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 0.153823 [THz] = 5.131003 [cm-1]
|
||||
omega( 2) = 0.153823 [THz] = 5.131003 [cm-1]
|
||||
omega( 3) = 0.153823 [THz] = 5.131003 [cm-1]
|
||||
omega( 1) = 0.153604 [THz] = 5.123728 [cm-1]
|
||||
omega( 2) = 0.153604 [THz] = 5.123728 [cm-1]
|
||||
omega( 3) = 0.153604 [THz] = 5.123728 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
Mode symmetry, O_h (m-3m) point group:
|
||||
|
|
@ -149,80 +149,105 @@
|
|||
|
||||
**************************************************************************
|
||||
|
||||
PHONON : 8.62s CPU time, 8.94s wall time
|
||||
PWSCF : 33.81s CPU
|
||||
|
||||
Called by init_run:
|
||||
|
||||
Called by electrons:
|
||||
v_of_rho : 0.01s CPU
|
||||
newd : 0.19s CPU
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU ( 22 calls, 0.000 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
s_psi : 1.54s CPU ( 1208 calls, 0.001 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.64s CPU ( 586 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 1.10s CPU ( 1296 calls, 0.001 s avg)
|
||||
cft3 : 1.03s CPU ( 329 calls, 0.003 s avg)
|
||||
cft3s : 14.39s CPU ( 23327 calls, 0.001 s avg)
|
||||
interpolate : 0.02s CPU ( 4 calls, 0.006 s avg)
|
||||
davcio : 0.00s CPU ( 204 calls, 0.000 s avg)
|
||||
|
||||
|
||||
PHONON : 36.90s CPU time, 40.77s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.01s CPU
|
||||
phq_init : 0.97s CPU
|
||||
phq_setup : 0.05s CPU
|
||||
phq_init : 3.71s CPU
|
||||
|
||||
phq_init : 0.97s CPU
|
||||
set_drhoc : 0.75s CPU ( 3 calls, 0.250 s avg)
|
||||
init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg)
|
||||
init_us_1 : 0.93s CPU
|
||||
newd : 0.05s CPU
|
||||
dvanqq : 0.25s CPU
|
||||
drho : 0.37s CPU
|
||||
phq_init : 3.71s CPU
|
||||
set_drhoc : 1.89s CPU ( 3 calls, 0.630 s avg)
|
||||
init_vloc : 0.01s CPU
|
||||
init_us_1 : 2.29s CPU
|
||||
newd : 0.19s CPU
|
||||
dvanqq : 0.99s CPU
|
||||
drho : 1.66s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 0.53s CPU
|
||||
phqscf : 5.84s CPU
|
||||
dynmat0 : 1.42s CPU
|
||||
phqscf : 28.62s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 5.84s CPU
|
||||
solve_linter : 5.83s CPU
|
||||
drhodv : 0.01s CPU
|
||||
phqscf : 28.62s CPU
|
||||
solve_linter : 28.54s CPU
|
||||
drhodv : 0.07s CPU
|
||||
|
||||
dynmat0 : 0.53s CPU
|
||||
dynmat_us : 0.03s CPU
|
||||
dynmat0 : 1.42s CPU
|
||||
dynmat_us : 0.14s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 0.50s CPU
|
||||
dynmatcc : 1.27s CPU
|
||||
|
||||
dynmat_us : 0.03s CPU
|
||||
addusdynmat : 0.01s CPU
|
||||
dynmat_us : 0.14s CPU
|
||||
addusdynmat : 0.05s CPU
|
||||
|
||||
phqscf : 5.84s CPU
|
||||
solve_linter : 5.83s CPU
|
||||
phqscf : 28.62s CPU
|
||||
solve_linter : 28.54s CPU
|
||||
|
||||
solve_linter : 5.83s CPU
|
||||
dvqpsi_us : 0.08s CPU ( 6 calls, 0.013 s avg)
|
||||
ortho : 0.04s CPU ( 36 calls, 0.001 s avg)
|
||||
cgsolve : 3.04s CPU ( 36 calls, 0.084 s avg)
|
||||
incdrhoscf : 0.21s CPU ( 36 calls, 0.006 s avg)
|
||||
addusddens : 0.48s CPU ( 7 calls, 0.068 s avg)
|
||||
vpsifft : 0.15s CPU ( 30 calls, 0.005 s avg)
|
||||
dv_of_drho : 0.08s CPU ( 18 calls, 0.005 s avg)
|
||||
mix_pot : 0.12s CPU ( 6 calls, 0.019 s avg)
|
||||
ef_shift : 0.02s CPU ( 7 calls, 0.003 s avg)
|
||||
localdos : 0.13s CPU
|
||||
symdvscf : 0.43s CPU ( 6 calls, 0.071 s avg)
|
||||
newdq : 0.93s CPU ( 6 calls, 0.155 s avg)
|
||||
adddvscf : 0.01s CPU ( 30 calls, 0.000 s avg)
|
||||
solve_linter : 28.54s CPU
|
||||
dvqpsi_us : 0.44s CPU ( 6 calls, 0.074 s avg)
|
||||
ortho : 0.22s CPU ( 36 calls, 0.006 s avg)
|
||||
cgsolve : 17.13s CPU ( 36 calls, 0.476 s avg)
|
||||
incdrhoscf : 1.14s CPU ( 36 calls, 0.032 s avg)
|
||||
addusddens : 1.80s CPU ( 7 calls, 0.257 s avg)
|
||||
vpsifft : 0.87s CPU ( 30 calls, 0.029 s avg)
|
||||
dv_of_drho : 0.35s CPU ( 18 calls, 0.020 s avg)
|
||||
mix_pot : 0.21s CPU ( 6 calls, 0.035 s avg)
|
||||
ef_shift : 0.12s CPU ( 7 calls, 0.017 s avg)
|
||||
localdos : 0.40s CPU
|
||||
symdvscf : 2.34s CPU ( 6 calls, 0.389 s avg)
|
||||
newdq : 2.95s CPU ( 6 calls, 0.491 s avg)
|
||||
adddvscf : 0.11s CPU ( 30 calls, 0.004 s avg)
|
||||
drhodvus : 0.00s CPU
|
||||
|
||||
dvqpsi_us : 0.08s CPU ( 6 calls, 0.013 s avg)
|
||||
dvqpsi_us_on : 0.03s CPU ( 6 calls, 0.004 s avg)
|
||||
dvqpsi_us : 0.44s CPU ( 6 calls, 0.074 s avg)
|
||||
dvqpsi_us_on : 0.15s CPU ( 6 calls, 0.026 s avg)
|
||||
|
||||
cgsolve : 3.04s CPU ( 36 calls, 0.084 s avg)
|
||||
ch_psi : 3.00s CPU ( 595 calls, 0.005 s avg)
|
||||
cgsolve : 17.13s CPU ( 36 calls, 0.476 s avg)
|
||||
ch_psi : 16.90s CPU ( 586 calls, 0.029 s avg)
|
||||
|
||||
ch_psi : 3.00s CPU ( 595 calls, 0.005 s avg)
|
||||
h_psiq : 2.72s CPU ( 595 calls, 0.005 s avg)
|
||||
last : 0.27s CPU ( 595 calls, 0.000 s avg)
|
||||
ch_psi : 16.90s CPU ( 586 calls, 0.029 s avg)
|
||||
h_psiq : 15.19s CPU ( 586 calls, 0.026 s avg)
|
||||
last : 1.68s CPU ( 586 calls, 0.003 s avg)
|
||||
|
||||
h_psiq : 2.72s CPU ( 595 calls, 0.005 s avg)
|
||||
firstfft : 1.22s CPU ( 4964 calls, 0.000 s avg)
|
||||
secondfft : 1.07s CPU ( 4964 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.11s CPU ( 595 calls, 0.000 s avg)
|
||||
h_psiq : 15.19s CPU ( 586 calls, 0.026 s avg)
|
||||
firstfft : 6.64s CPU ( 4894 calls, 0.001 s avg)
|
||||
secondfft : 6.18s CPU ( 4894 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.64s CPU ( 586 calls, 0.001 s avg)
|
||||
|
||||
incdrhoscf : 0.21s CPU ( 36 calls, 0.006 s avg)
|
||||
incdrhoscf : 1.14s CPU ( 36 calls, 0.032 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU
|
||||
|
||||
General routines
|
||||
calbec : 0.17s CPU ( 1314 calls, 0.000 s avg)
|
||||
cft3 : 0.18s CPU ( 332 calls, 0.001 s avg)
|
||||
cft3s : 2.43s CPU ( 23607 calls, 0.000 s avg)
|
||||
cinterpolate : 0.12s CPU ( 151 calls, 0.001 s avg)
|
||||
calbec : 1.10s CPU ( 1296 calls, 0.001 s avg)
|
||||
cft3 : 1.03s CPU ( 329 calls, 0.003 s avg)
|
||||
cft3s : 14.39s CPU ( 23327 calls, 0.001 s avg)
|
||||
cinterpolate : 0.65s CPU ( 151 calls, 0.004 s avg)
|
||||
davcio : 0.00s CPU ( 204 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
write_rec : 0.03s CPU ( 7 calls, 0.004 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PHONON v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50:36
|
||||
Program PHONON v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:19:26
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
|
|
@ -18,9 +18,6 @@
|
|||
number of Kohn-Sham states= 18
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 250.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.0000
|
||||
number of iterations used = 0 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
Non magnetic calculation with spin-orbit
|
||||
|
||||
|
|
@ -39,7 +36,7 @@
|
|||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -55,7 +52,7 @@
|
|||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
16 Sym.Ops. (with inversion)
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
|
@ -85,25 +82,24 @@
|
|||
Auxiliary wavefunctions 0.64 Mb ( 578, 72)
|
||||
Each subspace H/S matrix 0.08 Mb ( 72, 72)
|
||||
Each <psi_i|beta_j> matrix 0.01 Mb ( 26, 2, 18)
|
||||
Arrays for rho mixing 0.00 Mb ( 19683, 0)
|
||||
|
||||
Check: negative/imaginary core charge= -0.000004 0.000000
|
||||
|
||||
The potential is recalculated from file :
|
||||
/home/giannozz/tmp/Pt.save/charge-density.dat
|
||||
/home/smogunov/tmp/Pt.save/charge-density.dat
|
||||
|
||||
Starting wfc are 18 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.21 secs
|
||||
total cpu time spent up to now is 3.13 secs
|
||||
|
||||
per-process dynamical memory: 11.8 Mb
|
||||
per-process dynamical memory: 8.7 Mb
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-10, avg # of iterations = 13.3
|
||||
|
||||
total cpu time spent up to now is 2.11 secs
|
||||
total cpu time spent up to now is 7.90 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
|
|
@ -145,6 +141,8 @@
|
|||
|
||||
the Fermi energy is 17.9295 ev
|
||||
|
||||
Writing output data file Pt.save
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
@ -198,7 +196,7 @@
|
|||
k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000
|
||||
k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -218,7 +216,7 @@
|
|||
Representation 1 2 modes - To be done
|
||||
|
||||
Representation 2 1 modes - To be done
|
||||
PHONON : 4.74s CPU time, 4.77s wall time
|
||||
PHONON : 16.55s CPU time, 17.79s wall time
|
||||
|
||||
|
||||
Alpha used in Ewald sum = 2.6000
|
||||
|
|
@ -228,23 +226,23 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 6.1 secs av.it.: 7.7
|
||||
iter # 1 total cpu time : 21.9 secs av.it.: 7.5
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.516E-06
|
||||
|
||||
iter # 2 total cpu time : 7.1 secs av.it.: 14.0
|
||||
thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.705E-07
|
||||
iter # 2 total cpu time : 26.9 secs av.it.: 14.0
|
||||
thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.706E-07
|
||||
|
||||
iter # 3 total cpu time : 8.1 secs av.it.: 13.2
|
||||
iter # 3 total cpu time : 31.8 secs av.it.: 13.2
|
||||
thresh= 0.266E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09
|
||||
|
||||
iter # 4 total cpu time : 9.1 secs av.it.: 12.8
|
||||
thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.317E-12
|
||||
iter # 4 total cpu time : 36.7 secs av.it.: 12.7
|
||||
thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.316E-12
|
||||
|
||||
iter # 5 total cpu time : 10.0 secs av.it.: 13.2
|
||||
thresh= 0.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.303E-14
|
||||
iter # 5 total cpu time : 41.6 secs av.it.: 13.2
|
||||
thresh= 0.562E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-14
|
||||
|
||||
iter # 6 total cpu time : 11.0 secs av.it.: 12.8
|
||||
thresh= 0.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-16
|
||||
iter # 6 total cpu time : 46.5 secs av.it.: 12.8
|
||||
thresh= 0.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-16
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -255,25 +253,25 @@
|
|||
|
||||
Self-consistent Calculation
|
||||
|
||||
iter # 1 total cpu time : 11.5 secs av.it.: 8.3
|
||||
iter # 1 total cpu time : 48.8 secs av.it.: 8.3
|
||||
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04
|
||||
|
||||
iter # 2 total cpu time : 12.0 secs av.it.: 12.7
|
||||
iter # 2 total cpu time : 51.3 secs av.it.: 12.7
|
||||
thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-04
|
||||
|
||||
iter # 3 total cpu time : 12.5 secs av.it.: 11.3
|
||||
iter # 3 total cpu time : 53.7 secs av.it.: 11.3
|
||||
thresh= 0.592E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-08
|
||||
|
||||
iter # 4 total cpu time : 13.1 secs av.it.: 12.3
|
||||
iter # 4 total cpu time : 56.3 secs av.it.: 12.3
|
||||
thresh= 0.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-10
|
||||
|
||||
iter # 5 total cpu time : 13.6 secs av.it.: 11.7
|
||||
iter # 5 total cpu time : 58.7 secs av.it.: 11.7
|
||||
thresh= 0.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.274E-12
|
||||
|
||||
iter # 6 total cpu time : 14.1 secs av.it.: 12.0
|
||||
iter # 6 total cpu time : 61.2 secs av.it.: 12.0
|
||||
thresh= 0.523E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.315E-15
|
||||
|
||||
iter # 7 total cpu time : 14.6 secs av.it.: 12.3
|
||||
iter # 7 total cpu time : 63.7 secs av.it.: 12.3
|
||||
thresh= 0.177E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.803E-18
|
||||
|
||||
End of self-consistent calculation
|
||||
|
|
@ -283,16 +281,16 @@
|
|||
Number of q in the star = 3
|
||||
List of q in the star:
|
||||
1 1.000000000 0.000000000 0.000000000
|
||||
2 0.000000000 1.000000000 0.000000000
|
||||
3 0.000000000 0.000000000 1.000000000
|
||||
2 0.000000000 0.000000000 1.000000000
|
||||
3 0.000000000 1.000000000 0.000000000
|
||||
|
||||
Diagonalizing the dynamical matrix
|
||||
|
||||
q = ( 1.000000000 0.000000000 0.000000000 )
|
||||
|
||||
**************************************************************************
|
||||
omega( 1) = 3.670215 [THz] = 122.426006 [cm-1]
|
||||
omega( 2) = 3.670215 [THz] = 122.426006 [cm-1]
|
||||
omega( 1) = 3.670213 [THz] = 122.425946 [cm-1]
|
||||
omega( 2) = 3.670213 [THz] = 122.425946 [cm-1]
|
||||
omega( 3) = 5.809423 [THz] = 193.782795 [cm-1]
|
||||
**************************************************************************
|
||||
|
||||
|
|
@ -303,112 +301,112 @@
|
|||
|
||||
**************************************************************************
|
||||
|
||||
PWSCF : 13.33s CPU
|
||||
init_run : 1.21s CPU
|
||||
electrons : 0.90s CPU
|
||||
PWSCF : 60.61s CPU
|
||||
init_run : 3.12s CPU
|
||||
electrons : 4.77s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
potinit : 0.06s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.90s CPU
|
||||
v_of_rho : 0.01s CPU ( 2 calls, 0.003 s avg)
|
||||
newd : 0.11s CPU ( 2 calls, 0.057 s avg)
|
||||
c_bands : 4.77s CPU
|
||||
v_of_rho : 0.01s CPU ( 2 calls, 0.007 s avg)
|
||||
newd : 0.39s CPU ( 2 calls, 0.196 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU ( 63 calls, 0.000 s avg)
|
||||
cegterg : 0.81s CPU ( 6 calls, 0.136 s avg)
|
||||
init_us_2 : 0.02s CPU ( 63 calls, 0.000 s avg)
|
||||
cegterg : 4.34s CPU ( 6 calls, 0.724 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.60s CPU ( 92 calls, 0.007 s avg)
|
||||
s_psi : 0.02s CPU ( 92 calls, 0.000 s avg)
|
||||
g_psi : 0.02s CPU ( 80 calls, 0.000 s avg)
|
||||
cdiaghg : 0.09s CPU ( 86 calls, 0.001 s avg)
|
||||
h_psi : 3.40s CPU ( 92 calls, 0.037 s avg)
|
||||
s_psi : 2.53s CPU ( 1935 calls, 0.001 s avg)
|
||||
g_psi : 0.03s CPU ( 80 calls, 0.000 s avg)
|
||||
cdiaghg : 0.33s CPU ( 86 calls, 0.004 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.19s CPU ( 985 calls, 0.000 s avg)
|
||||
add_vuspsi : 1.14s CPU ( 985 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.31s CPU ( 2079 calls, 0.000 s avg)
|
||||
cft3 : 0.17s CPU ( 314 calls, 0.001 s avg)
|
||||
cft3s : 4.31s CPU ( 40329 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 8 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 386 calls, 0.000 s avg)
|
||||
calbec : 1.81s CPU ( 2079 calls, 0.001 s avg)
|
||||
cft3 : 1.00s CPU ( 311 calls, 0.003 s avg)
|
||||
cft3s : 25.45s CPU ( 40297 calls, 0.001 s avg)
|
||||
interpolate : 0.04s CPU ( 8 calls, 0.006 s avg)
|
||||
davcio : 0.01s CPU ( 389 calls, 0.000 s avg)
|
||||
|
||||
|
||||
PHONON : 14.61s CPU time, 14.97s wall time
|
||||
PHONON : 1m 3.76s CPU time, 1m 9.28s wall time
|
||||
|
||||
INITIALIZATION:
|
||||
phq_setup : 0.01s CPU
|
||||
phq_init : 1.34s CPU
|
||||
phq_setup : 0.04s CPU
|
||||
phq_init : 5.33s CPU
|
||||
|
||||
phq_init : 1.34s CPU
|
||||
set_drhoc : 0.75s CPU ( 3 calls, 0.249 s avg)
|
||||
init_vloc : 0.01s CPU ( 3 calls, 0.002 s avg)
|
||||
init_us_1 : 1.90s CPU ( 2 calls, 0.952 s avg)
|
||||
newd : 0.11s CPU ( 2 calls, 0.057 s avg)
|
||||
dvanqq : 0.34s CPU
|
||||
drho : 0.65s CPU
|
||||
phq_init : 5.33s CPU
|
||||
set_drhoc : 1.93s CPU ( 3 calls, 0.644 s avg)
|
||||
init_vloc : 0.01s CPU ( 2 calls, 0.007 s avg)
|
||||
init_us_1 : 4.77s CPU ( 2 calls, 2.386 s avg)
|
||||
newd : 0.39s CPU ( 2 calls, 0.196 s avg)
|
||||
dvanqq : 1.38s CPU
|
||||
drho : 2.86s CPU
|
||||
|
||||
DYNAMICAL MATRIX:
|
||||
dynmat0 : 0.55s CPU
|
||||
phqscf : 9.32s CPU
|
||||
dynmat0 : 1.48s CPU
|
||||
phqscf : 45.72s CPU
|
||||
dynmatrix : 0.00s CPU
|
||||
|
||||
phqscf : 9.32s CPU
|
||||
solve_linter : 9.30s CPU ( 2 calls, 4.650 s avg)
|
||||
drhodv : 0.02s CPU ( 2 calls, 0.011 s avg)
|
||||
phqscf : 45.72s CPU
|
||||
solve_linter : 45.56s CPU ( 2 calls, 22.782 s avg)
|
||||
drhodv : 0.15s CPU ( 2 calls, 0.073 s avg)
|
||||
|
||||
dynmat0 : 0.55s CPU
|
||||
dynmat_us : 0.05s CPU
|
||||
dynmat0 : 1.48s CPU
|
||||
dynmat_us : 0.18s CPU
|
||||
d2ionq : 0.00s CPU
|
||||
dynmatcc : 0.50s CPU
|
||||
dynmatcc : 1.29s CPU
|
||||
|
||||
dynmat_us : 0.05s CPU
|
||||
addusdynmat : 0.02s CPU
|
||||
dynmat_us : 0.18s CPU
|
||||
addusdynmat : 0.05s CPU
|
||||
|
||||
phqscf : 9.32s CPU
|
||||
solve_linter : 9.30s CPU ( 2 calls, 4.650 s avg)
|
||||
phqscf : 45.72s CPU
|
||||
solve_linter : 45.56s CPU ( 2 calls, 22.782 s avg)
|
||||
|
||||
solve_linter : 9.30s CPU ( 2 calls, 4.650 s avg)
|
||||
dvqpsi_us : 0.12s CPU ( 9 calls, 0.013 s avg)
|
||||
ortho : 0.06s CPU ( 57 calls, 0.001 s avg)
|
||||
cgsolve : 4.75s CPU ( 57 calls, 0.083 s avg)
|
||||
incdrhoscf : 0.33s CPU ( 57 calls, 0.006 s avg)
|
||||
addusddens : 1.56s CPU ( 15 calls, 0.104 s avg)
|
||||
vpsifft : 0.25s CPU ( 48 calls, 0.005 s avg)
|
||||
dv_of_drho : 0.09s CPU ( 19 calls, 0.005 s avg)
|
||||
mix_pot : 0.11s CPU ( 13 calls, 0.008 s avg)
|
||||
symdvscf : 0.18s CPU ( 13 calls, 0.014 s avg)
|
||||
newdq : 1.86s CPU ( 13 calls, 0.143 s avg)
|
||||
adddvscf : 0.02s CPU ( 48 calls, 0.000 s avg)
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.001 s avg)
|
||||
solve_linter : 45.56s CPU ( 2 calls, 22.782 s avg)
|
||||
dvqpsi_us : 0.62s CPU ( 9 calls, 0.069 s avg)
|
||||
ortho : 0.34s CPU ( 57 calls, 0.006 s avg)
|
||||
cgsolve : 27.13s CPU ( 57 calls, 0.476 s avg)
|
||||
incdrhoscf : 1.82s CPU ( 57 calls, 0.032 s avg)
|
||||
addusddens : 5.90s CPU ( 15 calls, 0.394 s avg)
|
||||
vpsifft : 1.41s CPU ( 48 calls, 0.029 s avg)
|
||||
dv_of_drho : 0.37s CPU ( 19 calls, 0.019 s avg)
|
||||
mix_pot : 0.24s CPU ( 13 calls, 0.018 s avg)
|
||||
symdvscf : 0.79s CPU ( 13 calls, 0.061 s avg)
|
||||
newdq : 6.73s CPU ( 13 calls, 0.518 s avg)
|
||||
adddvscf : 0.17s CPU ( 48 calls, 0.004 s avg)
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
|
||||
dvqpsi_us : 0.12s CPU ( 9 calls, 0.013 s avg)
|
||||
dvqpsi_us_on : 0.04s CPU ( 9 calls, 0.004 s avg)
|
||||
dvqpsi_us : 0.62s CPU ( 9 calls, 0.069 s avg)
|
||||
dvqpsi_us_on : 0.21s CPU ( 9 calls, 0.023 s avg)
|
||||
|
||||
cgsolve : 4.75s CPU ( 57 calls, 0.083 s avg)
|
||||
ch_psi : 4.70s CPU ( 893 calls, 0.005 s avg)
|
||||
cgsolve : 27.13s CPU ( 57 calls, 0.476 s avg)
|
||||
ch_psi : 26.77s CPU ( 893 calls, 0.030 s avg)
|
||||
|
||||
ch_psi : 4.70s CPU ( 893 calls, 0.005 s avg)
|
||||
h_psiq : 4.25s CPU ( 893 calls, 0.005 s avg)
|
||||
last : 0.43s CPU ( 893 calls, 0.000 s avg)
|
||||
ch_psi : 26.77s CPU ( 893 calls, 0.030 s avg)
|
||||
h_psiq : 24.14s CPU ( 893 calls, 0.027 s avg)
|
||||
last : 2.58s CPU ( 893 calls, 0.003 s avg)
|
||||
|
||||
h_psiq : 4.25s CPU ( 893 calls, 0.005 s avg)
|
||||
firstfft : 1.93s CPU ( 7616 calls, 0.000 s avg)
|
||||
secondfft : 1.69s CPU ( 7616 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.19s CPU ( 985 calls, 0.000 s avg)
|
||||
h_psiq : 24.14s CPU ( 893 calls, 0.027 s avg)
|
||||
firstfft : 10.56s CPU ( 7608 calls, 0.001 s avg)
|
||||
secondfft : 9.87s CPU ( 7608 calls, 0.001 s avg)
|
||||
add_vuspsi : 1.14s CPU ( 985 calls, 0.001 s avg)
|
||||
|
||||
incdrhoscf : 0.33s CPU ( 57 calls, 0.006 s avg)
|
||||
incdrhoscf : 1.82s CPU ( 57 calls, 0.032 s avg)
|
||||
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.001 s avg)
|
||||
drhodvus : 0.00s CPU ( 2 calls, 0.002 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.31s CPU ( 2079 calls, 0.000 s avg)
|
||||
cft3 : 0.17s CPU ( 314 calls, 0.001 s avg)
|
||||
cft3s : 4.31s CPU ( 40329 calls, 0.000 s avg)
|
||||
cinterpolate : 0.13s CPU ( 155 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 386 calls, 0.000 s avg)
|
||||
write_rec : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
calbec : 1.81s CPU ( 2079 calls, 0.001 s avg)
|
||||
cft3 : 1.00s CPU ( 311 calls, 0.003 s avg)
|
||||
cft3s : 25.45s CPU ( 40297 calls, 0.001 s avg)
|
||||
cinterpolate : 0.69s CPU ( 155 calls, 0.004 s avg)
|
||||
davcio : 0.01s CPU ( 389 calls, 0.000 s avg)
|
||||
write_rec : 0.07s CPU ( 15 calls, 0.005 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50: 7
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:17:24
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -42,7 +42,7 @@
|
|||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -56,7 +56,7 @@
|
|||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 79.90000 Pt( 1.00)
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
|
@ -101,9 +101,9 @@
|
|||
starting charge 9.99989, renormalised to 10.00000
|
||||
Starting wfc are 18 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
total cpu time spent up to now is 3.92 secs
|
||||
|
||||
per-process dynamical memory: 13.4 Mb
|
||||
per-process dynamical memory: 8.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -117,7 +117,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.63E-05, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 2.44 secs
|
||||
total cpu time spent up to now is 9.17 secs
|
||||
|
||||
total energy = -69.48938333 Ry
|
||||
Harris-Foulkes estimate = -69.49382576 Ry
|
||||
|
|
@ -127,7 +127,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.70E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.99 secs
|
||||
total cpu time spent up to now is 11.81 secs
|
||||
|
||||
total energy = -69.49113618 Ry
|
||||
Harris-Foulkes estimate = -69.49216661 Ry
|
||||
|
|
@ -137,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.74E-05, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 3.50 secs
|
||||
total cpu time spent up to now is 14.21 secs
|
||||
|
||||
total energy = -69.49152610 Ry
|
||||
Harris-Foulkes estimate = -69.49152597 Ry
|
||||
|
|
@ -147,7 +147,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.12E-07, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 4.02 secs
|
||||
total cpu time spent up to now is 16.71 secs
|
||||
|
||||
total energy = -69.49152949 Ry
|
||||
Harris-Foulkes estimate = -69.49152950 Ry
|
||||
|
|
@ -157,7 +157,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.72E-10, avg # of iterations = 2.7
|
||||
|
||||
total cpu time spent up to now is 4.59 secs
|
||||
total cpu time spent up to now is 19.44 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -254,41 +254,41 @@
|
|||
|
||||
Writing output data file Pt.save
|
||||
|
||||
PWSCF : 5.92s CPU time, 6.01s wall time
|
||||
PWSCF : 23.96s CPU time, 24.97s wall time
|
||||
|
||||
init_run : 1.30s CPU
|
||||
electrons : 3.24s CPU
|
||||
forces : 0.23s CPU
|
||||
stress : 1.00s CPU
|
||||
init_run : 3.79s CPU
|
||||
electrons : 15.52s CPU
|
||||
forces : 0.77s CPU
|
||||
stress : 3.55s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.12s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.66s CPU
|
||||
potinit : 0.08s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.17s CPU ( 6 calls, 0.362 s avg)
|
||||
sum_band : 0.71s CPU ( 6 calls, 0.118 s avg)
|
||||
v_of_rho : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
newd : 0.34s CPU ( 6 calls, 0.056 s avg)
|
||||
mix_rho : 0.02s CPU ( 6 calls, 0.004 s avg)
|
||||
c_bands : 11.00s CPU ( 6 calls, 1.833 s avg)
|
||||
sum_band : 3.23s CPU ( 6 calls, 0.538 s avg)
|
||||
v_of_rho : 0.05s CPU ( 6 calls, 0.008 s avg)
|
||||
newd : 1.17s CPU ( 6 calls, 0.196 s avg)
|
||||
mix_rho : 0.13s CPU ( 6 calls, 0.022 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU ( 150 calls, 0.000 s avg)
|
||||
cegterg : 2.05s CPU ( 60 calls, 0.034 s avg)
|
||||
init_us_2 : 0.05s CPU ( 150 calls, 0.000 s avg)
|
||||
cegterg : 10.68s CPU ( 60 calls, 0.178 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.65s CPU ( 219 calls, 0.008 s avg)
|
||||
s_psi : 0.08s CPU ( 219 calls, 0.000 s avg)
|
||||
g_psi : 0.03s CPU ( 149 calls, 0.000 s avg)
|
||||
cdiaghg : 0.15s CPU ( 199 calls, 0.001 s avg)
|
||||
h_psi : 9.12s CPU ( 219 calls, 0.042 s avg)
|
||||
s_psi : 0.42s CPU ( 219 calls, 0.002 s avg)
|
||||
g_psi : 0.06s CPU ( 149 calls, 0.000 s avg)
|
||||
cdiaghg : 0.48s CPU ( 199 calls, 0.002 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.06s CPU ( 219 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.37s CPU ( 219 calls, 0.002 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.08s CPU ( 299 calls, 0.000 s avg)
|
||||
cft3 : 0.08s CPU ( 146 calls, 0.001 s avg)
|
||||
cft3s : 1.47s CPU ( 13848 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 48 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 210 calls, 0.000 s avg)
|
||||
calbec : 0.40s CPU ( 299 calls, 0.001 s avg)
|
||||
cft3 : 0.46s CPU ( 146 calls, 0.003 s avg)
|
||||
cft3s : 8.56s CPU ( 13848 calls, 0.001 s avg)
|
||||
interpolate : 0.21s CPU ( 48 calls, 0.004 s avg)
|
||||
davcio : 0.01s CPU ( 210 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50:23
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:18:32
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -42,7 +42,7 @@
|
|||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -56,7 +56,7 @@
|
|||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 79.90000 Pt( 1.00)
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
|
@ -93,9 +93,9 @@
|
|||
starting charge 9.99989, renormalised to 10.00000
|
||||
Starting wfc are 18 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.27 secs
|
||||
total cpu time spent up to now is 3.38 secs
|
||||
|
||||
per-process dynamical memory: 13.3 Mb
|
||||
per-process dynamical memory: 8.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -109,7 +109,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.33E-05, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 1.65 secs
|
||||
total cpu time spent up to now is 5.00 secs
|
||||
|
||||
total energy = -69.50302370 Ry
|
||||
Harris-Foulkes estimate = -69.50464124 Ry
|
||||
|
|
@ -119,7 +119,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.86E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.86 secs
|
||||
total cpu time spent up to now is 5.88 secs
|
||||
|
||||
total energy = -69.50359634 Ry
|
||||
Harris-Foulkes estimate = -69.50389917 Ry
|
||||
|
|
@ -129,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.20E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.07 secs
|
||||
total cpu time spent up to now is 6.74 secs
|
||||
|
||||
total energy = -69.50371007 Ry
|
||||
Harris-Foulkes estimate = -69.50371591 Ry
|
||||
|
|
@ -139,7 +139,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.20E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 2.26 secs
|
||||
total cpu time spent up to now is 7.56 secs
|
||||
|
||||
total energy = -69.50371193 Ry
|
||||
Harris-Foulkes estimate = -69.50371194 Ry
|
||||
|
|
@ -149,7 +149,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.48E-10, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.49 secs
|
||||
total cpu time spent up to now is 8.51 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -198,41 +198,41 @@
|
|||
|
||||
Writing output data file Pt.save
|
||||
|
||||
PWSCF : 3.73s CPU time, 3.77s wall time
|
||||
PWSCF : 12.59s CPU time, 12.91s wall time
|
||||
|
||||
init_run : 1.21s CPU
|
||||
electrons : 1.21s CPU
|
||||
forces : 0.21s CPU
|
||||
stress : 0.95s CPU
|
||||
init_run : 3.22s CPU
|
||||
electrons : 5.14s CPU
|
||||
forces : 0.68s CPU
|
||||
stress : 3.24s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.13s CPU
|
||||
potinit : 0.07s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.44s CPU ( 6 calls, 0.074 s avg)
|
||||
sum_band : 0.42s CPU ( 6 calls, 0.069 s avg)
|
||||
v_of_rho : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
newd : 0.34s CPU ( 6 calls, 0.056 s avg)
|
||||
mix_rho : 0.02s CPU ( 6 calls, 0.004 s avg)
|
||||
c_bands : 2.24s CPU ( 6 calls, 0.373 s avg)
|
||||
sum_band : 1.61s CPU ( 6 calls, 0.268 s avg)
|
||||
v_of_rho : 0.05s CPU ( 6 calls, 0.008 s avg)
|
||||
newd : 1.17s CPU ( 6 calls, 0.195 s avg)
|
||||
mix_rho : 0.14s CPU ( 6 calls, 0.023 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU ( 30 calls, 0.000 s avg)
|
||||
cegterg : 0.42s CPU ( 12 calls, 0.035 s avg)
|
||||
cegterg : 2.17s CPU ( 12 calls, 0.181 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.33s CPU ( 43 calls, 0.008 s avg)
|
||||
s_psi : 0.01s CPU ( 43 calls, 0.000 s avg)
|
||||
h_psi : 1.84s CPU ( 43 calls, 0.043 s avg)
|
||||
s_psi : 0.09s CPU ( 43 calls, 0.002 s avg)
|
||||
g_psi : 0.01s CPU ( 29 calls, 0.000 s avg)
|
||||
cdiaghg : 0.03s CPU ( 39 calls, 0.001 s avg)
|
||||
cdiaghg : 0.10s CPU ( 39 calls, 0.003 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 43 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.07s CPU ( 43 calls, 0.002 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 59 calls, 0.000 s avg)
|
||||
cft3 : 0.08s CPU ( 146 calls, 0.001 s avg)
|
||||
cft3s : 0.30s CPU ( 2864 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 48 calls, 0.001 s avg)
|
||||
calbec : 0.08s CPU ( 59 calls, 0.001 s avg)
|
||||
cft3 : 0.46s CPU ( 146 calls, 0.003 s avg)
|
||||
cft3s : 1.78s CPU ( 2864 calls, 0.001 s avg)
|
||||
interpolate : 0.22s CPU ( 48 calls, 0.005 s avg)
|
||||
davcio : 0.00s CPU ( 42 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:50:51
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:20:35
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -44,7 +44,7 @@
|
|||
b(3) = ( 0.000000 0.000000 0.707114 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -58,7 +58,7 @@
|
|||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 58.69000 Pt( 1.00)
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
16 Sym.Ops. (with inversion)
|
||||
|
||||
|
|
@ -100,9 +100,9 @@
|
|||
starting charge 19.99979, renormalised to 20.00000
|
||||
Starting wfc are 36 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.48 secs
|
||||
total cpu time spent up to now is 4.73 secs
|
||||
|
||||
per-process dynamical memory: 21.2 Mb
|
||||
per-process dynamical memory: 13.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -116,7 +116,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.21E-05, avg # of iterations = 4.3
|
||||
|
||||
total cpu time spent up to now is 3.58 secs
|
||||
total cpu time spent up to now is 14.67 secs
|
||||
|
||||
total energy = -138.96709629 Ry
|
||||
Harris-Foulkes estimate = -138.97749923 Ry
|
||||
|
|
@ -126,7 +126,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.80E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.63 secs
|
||||
total cpu time spent up to now is 19.70 secs
|
||||
|
||||
total energy = -138.97117180 Ry
|
||||
Harris-Foulkes estimate = -138.97340113 Ry
|
||||
|
|
@ -136,7 +136,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.86E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.64 secs
|
||||
total cpu time spent up to now is 24.55 secs
|
||||
|
||||
total energy = -138.97201694 Ry
|
||||
Harris-Foulkes estimate = -138.97202621 Ry
|
||||
|
|
@ -146,7 +146,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.10E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.58 secs
|
||||
total cpu time spent up to now is 28.93 secs
|
||||
|
||||
total energy = -138.97202262 Ry
|
||||
Harris-Foulkes estimate = -138.97202264 Ry
|
||||
|
|
@ -156,7 +156,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.58E-09, avg # of iterations = 2.8
|
||||
|
||||
total cpu time spent up to now is 7.69 secs
|
||||
total cpu time spent up to now is 34.26 secs
|
||||
|
||||
total energy = -138.97202275 Ry
|
||||
Harris-Foulkes estimate = -138.97202302 Ry
|
||||
|
|
@ -166,7 +166,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.58E-09, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 8.56 secs
|
||||
total cpu time spent up to now is 38.29 secs
|
||||
|
||||
total energy = -138.97202287 Ry
|
||||
Harris-Foulkes estimate = -138.97202289 Ry
|
||||
|
|
@ -176,7 +176,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.36E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 9.56 secs
|
||||
total cpu time spent up to now is 43.05 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -249,40 +249,40 @@
|
|||
|
||||
Writing output data file ptt.save
|
||||
|
||||
PWSCF : 13.08s CPU time, 13.39s wall time
|
||||
PWSCF : 54.84s CPU time, 59.09s wall time
|
||||
|
||||
init_run : 1.43s CPU
|
||||
electrons : 8.08s CPU
|
||||
stress : 3.46s CPU
|
||||
init_run : 4.61s CPU
|
||||
electrons : 38.32s CPU
|
||||
stress : 11.65s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.23s CPU
|
||||
potinit : 0.03s CPU
|
||||
wfcinit : 1.34s CPU
|
||||
potinit : 0.16s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 4.78s CPU ( 8 calls, 0.598 s avg)
|
||||
sum_band : 1.98s CPU ( 8 calls, 0.247 s avg)
|
||||
v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
newd : 1.31s CPU ( 8 calls, 0.164 s avg)
|
||||
mix_rho : 0.06s CPU ( 8 calls, 0.008 s avg)
|
||||
c_bands : 25.27s CPU ( 8 calls, 3.158 s avg)
|
||||
sum_band : 8.42s CPU ( 8 calls, 1.053 s avg)
|
||||
v_of_rho : 0.10s CPU ( 8 calls, 0.012 s avg)
|
||||
newd : 4.51s CPU ( 8 calls, 0.564 s avg)
|
||||
mix_rho : 0.32s CPU ( 8 calls, 0.040 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU ( 108 calls, 0.000 s avg)
|
||||
cegterg : 4.39s CPU ( 48 calls, 0.091 s avg)
|
||||
init_us_2 : 0.10s CPU ( 108 calls, 0.001 s avg)
|
||||
cegterg : 24.26s CPU ( 48 calls, 0.505 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 3.07s CPU ( 172 calls, 0.018 s avg)
|
||||
s_psi : 0.27s CPU ( 172 calls, 0.002 s avg)
|
||||
g_psi : 0.10s CPU ( 118 calls, 0.001 s avg)
|
||||
cdiaghg : 0.33s CPU ( 160 calls, 0.002 s avg)
|
||||
h_psi : 17.49s CPU ( 172 calls, 0.102 s avg)
|
||||
s_psi : 1.85s CPU ( 172 calls, 0.011 s avg)
|
||||
g_psi : 0.15s CPU ( 118 calls, 0.001 s avg)
|
||||
cdiaghg : 1.20s CPU ( 160 calls, 0.008 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.24s CPU ( 172 calls, 0.001 s avg)
|
||||
add_vuspsi : 1.67s CPU ( 172 calls, 0.010 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.28s CPU ( 226 calls, 0.001 s avg)
|
||||
cft3 : 0.14s CPU ( 185 calls, 0.001 s avg)
|
||||
cft3s : 2.44s CPU ( 17456 calls, 0.000 s avg)
|
||||
interpolate : 0.07s CPU ( 64 calls, 0.001 s avg)
|
||||
calbec : 1.87s CPU ( 226 calls, 0.008 s avg)
|
||||
cft3 : 0.82s CPU ( 185 calls, 0.004 s avg)
|
||||
cft3s : 14.04s CPU ( 17456 calls, 0.001 s avg)
|
||||
interpolate : 0.39s CPU ( 64 calls, 0.006 s avg)
|
||||
davcio : 0.00s CPU ( 156 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 8Jul2008 at 17:51:17
|
||||
Program PWSCF v.4.1CVS starts ...
|
||||
Today is 26Feb2009 at 16:22:28
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
|
|
@ -48,7 +48,7 @@
|
|||
b(3) = ( 0.000000 0.000000 0.353557 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Pt read from file Ptrel.RRKJ3.UPF
|
||||
PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1277 points, 6 beta functions with:
|
||||
|
|
@ -62,7 +62,7 @@
|
|||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Pt 10.00 58.69000 Pt( 1.00)
|
||||
Pt 10.00 195.07800 Pt( 1.00)
|
||||
|
||||
16 Sym.Ops. (with inversion)
|
||||
|
||||
|
|
@ -101,9 +101,9 @@
|
|||
starting charge 39.99958, renormalised to 40.00000
|
||||
Starting wfc are 72 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.45 secs
|
||||
total cpu time spent up to now is 4.37 secs
|
||||
|
||||
per-process dynamical memory: 19.2 Mb
|
||||
per-process dynamical memory: 16.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -117,7 +117,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.25E-04, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.91 secs
|
||||
total cpu time spent up to now is 10.91 secs
|
||||
|
||||
total energy = -278.15697345 Ry
|
||||
Harris-Foulkes estimate = -278.20239645 Ry
|
||||
|
|
@ -127,7 +127,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.74E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.80 secs
|
||||
total cpu time spent up to now is 14.86 secs
|
||||
|
||||
total energy = -278.17074500 Ry
|
||||
Harris-Foulkes estimate = -278.17628570 Ry
|
||||
|
|
@ -137,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.19E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.69 secs
|
||||
total cpu time spent up to now is 18.83 secs
|
||||
|
||||
total energy = -278.17279304 Ry
|
||||
Harris-Foulkes estimate = -278.17299142 Ry
|
||||
|
|
@ -147,7 +147,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.93E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.55 secs
|
||||
total cpu time spent up to now is 22.60 secs
|
||||
|
||||
total energy = -278.17285289 Ry
|
||||
Harris-Foulkes estimate = -278.17285410 Ry
|
||||
|
|
@ -157,7 +157,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.61E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 6.46 secs
|
||||
total cpu time spent up to now is 26.70 secs
|
||||
|
||||
total energy = -278.17285448 Ry
|
||||
Harris-Foulkes estimate = -278.17285465 Ry
|
||||
|
|
@ -167,7 +167,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.20E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 7.35 secs
|
||||
total cpu time spent up to now is 30.68 secs
|
||||
|
||||
total energy = -278.17285454 Ry
|
||||
Harris-Foulkes estimate = -278.17285455 Ry
|
||||
|
|
@ -177,7 +177,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.62E-11, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 8.23 secs
|
||||
total cpu time spent up to now is 34.59 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -208,39 +208,39 @@
|
|||
|
||||
Writing output data file pt4.save
|
||||
|
||||
PWSCF : 8.28s CPU time, 8.46s wall time
|
||||
PWSCF : 34.72s CPU time, 37.57s wall time
|
||||
|
||||
init_run : 1.41s CPU
|
||||
electrons : 6.78s CPU
|
||||
init_run : 4.25s CPU
|
||||
electrons : 30.22s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.14s CPU
|
||||
potinit : 0.03s CPU
|
||||
wfcinit : 0.92s CPU
|
||||
potinit : 0.17s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.58s CPU ( 8 calls, 0.323 s avg)
|
||||
sum_band : 2.23s CPU ( 8 calls, 0.278 s avg)
|
||||
v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
newd : 2.00s CPU ( 8 calls, 0.250 s avg)
|
||||
mix_rho : 0.08s CPU ( 8 calls, 0.011 s avg)
|
||||
c_bands : 15.63s CPU ( 8 calls, 1.953 s avg)
|
||||
sum_band : 8.08s CPU ( 8 calls, 1.010 s avg)
|
||||
v_of_rho : 0.11s CPU ( 8 calls, 0.014 s avg)
|
||||
newd : 6.53s CPU ( 8 calls, 0.816 s avg)
|
||||
mix_rho : 0.39s CPU ( 8 calls, 0.049 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 17 calls, 0.001 s avg)
|
||||
cegterg : 2.39s CPU ( 8 calls, 0.299 s avg)
|
||||
init_us_2 : 0.03s CPU ( 17 calls, 0.002 s avg)
|
||||
cegterg : 15.13s CPU ( 8 calls, 1.892 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.57s CPU ( 27 calls, 0.058 s avg)
|
||||
s_psi : 0.20s CPU ( 27 calls, 0.008 s avg)
|
||||
g_psi : 0.05s CPU ( 18 calls, 0.003 s avg)
|
||||
cdiaghg : 0.16s CPU ( 25 calls, 0.006 s avg)
|
||||
h_psi : 9.75s CPU ( 27 calls, 0.361 s avg)
|
||||
s_psi : 1.69s CPU ( 27 calls, 0.063 s avg)
|
||||
g_psi : 0.07s CPU ( 18 calls, 0.004 s avg)
|
||||
cdiaghg : 0.70s CPU ( 25 calls, 0.028 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.19s CPU ( 27 calls, 0.007 s avg)
|
||||
add_vuspsi : 1.60s CPU ( 27 calls, 0.059 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.22s CPU ( 35 calls, 0.006 s avg)
|
||||
cft3 : 0.16s CPU ( 178 calls, 0.001 s avg)
|
||||
cft3s : 1.17s CPU ( 5216 calls, 0.000 s avg)
|
||||
interpolate : 0.09s CPU ( 64 calls, 0.001 s avg)
|
||||
calbec : 1.79s CPU ( 35 calls, 0.051 s avg)
|
||||
cft3 : 0.85s CPU ( 178 calls, 0.005 s avg)
|
||||
cft3s : 6.75s CPU ( 5216 calls, 0.001 s avg)
|
||||
interpolate : 0.49s CPU ( 64 calls, 0.008 s avg)
|
||||
davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue