[Pw_forum] about kpoints.x
Aritz Leonardo
swblelia at sw.ehu.es
Thu Feb 2 11:13:16 CET 2006
Mesh obtained with kpoints.x
ibrav:4
c/a:6.5
14 14 1 1 1 0
1 0.0357143 0.0618590 0.0000000 2.00
2 0.1071429 0.1030983 0.0000000 4.00
3 0.1785714 0.1443376 0.0000000 4.00
4 0.2500000 0.1855769 0.0000000 4.00
5 0.3214286 0.2268162 0.0000000 4.00
6 0.3928571 0.2680555 0.0000000 4.00
7 0.4642857 0.3092948 0.0000000 4.00
8 0.5357143 0.3505341 0.0000000 4.00
9 0.6071429 0.3917734 0.0000000 4.00
10 0.6785714 0.4330127 0.0000000 4.00
11 0.7500000 0.4742520 0.0000000 4.00
12 0.8214286 0.5154913 0.0000000 4.00
13 0.8928571 0.5567306 0.0000000 4.00
14 0.9642857 0.5979699 0.0000000 2.00
15 0.1071429 0.1855769 0.0000000 2.00
16 0.1785714 0.2268162 0.0000000 4.00
17 0.2500000 0.2680555 0.0000000 4.00
18 0.3214286 0.3092948 0.0000000 4.00
19 0.3928571 0.3505341 0.0000000 4.00
20 0.4642857 0.3917734 0.0000000 4.00
21 0.5357143 0.4330127 0.0000000 4.00
22 0.6071429 0.4742520 0.0000000 4.00
23 0.6785714 0.5154913 0.0000000 4.00
24 0.7500000 0.5567306 0.0000000 4.00
25 0.8214286 0.5979699 0.0000000 4.00
26 0.8928571 0.6392092 0.0000000 2.00
27 0.1785714 0.3092948 0.0000000 2.00
28 0.2500000 0.3505341 0.0000000 4.00
29 0.3214286 0.3917734 0.0000000 4.00
30 0.3928571 0.4330127 0.0000000 4.00
31 0.4642857 0.4742520 0.0000000 4.00
32 0.5357143 0.5154913 0.0000000 4.00
33 0.6071429 0.5567306 0.0000000 4.00
34 0.6785714 0.5979699 0.0000000 4.00
35 0.7500000 0.6392092 0.0000000 4.00
36 0.8214286 0.6804485 0.0000000 2.00
37 0.2500000 0.4330127 0.0000000 2.00
38 0.3214286 0.4742520 0.0000000 4.00
39 0.3928571 0.5154913 0.0000000 4.00
40 0.4642857 0.5567306 0.0000000 4.00
41 0.5357143 0.5979699 0.0000000 4.00
42 0.6071429 0.6392092 0.0000000 4.00
43 0.6785714 0.6804485 0.0000000 4.00
44 0.7500000 0.7216878 0.0000000 2.00
45 0.3214286 0.5567306 0.0000000 2.00
46 0.3928571 0.5979699 0.0000000 4.00
47 0.4642857 0.6392092 0.0000000 4.00
48 0.5357143 0.6804485 0.0000000 4.00
49 0.6071429 0.7216878 0.0000000 4.00
50 0.6785714 0.7629271 0.0000000 2.00
51 0.3928571 0.6804485 0.0000000 2.00
52 0.4642857 0.7216878 0.0000000 4.00
53 0.5357143 0.7629271 0.0000000 4.00
54 0.6071429 0.8041664 0.0000000 2.00
55 0.4642857 0.8041664 0.0000000 2.00
56 0.5357143 0.8454058 0.0000000 2.00
The same obtained with scf:
k( 1) = ( 0.0357143 0.0618590 0.0000000), wk = 0.0204082
k( 2) = ( 0.0357143 0.1443376 0.0000000), wk = 0.0408163
k( 3) = ( 0.0357143 0.2268162 0.0000000), wk = 0.0408163
k( 4) = ( 0.0357143 0.3092948 0.0000000), wk = 0.0408163
k( 5) = ( 0.0357143 0.3917734 0.0000000), wk = 0.0408163
k( 6) = ( 0.0357143 0.4742520 0.0000000), wk = 0.0408163
k( 7) = ( 0.0357143 0.5567306 0.0000000), wk = 0.0408163
k( 8) = ( 0.0357143 -0.5154913 0.0000000), wk = 0.0408163
k( 9) = ( 0.0357143 -0.4330127 0.0000000), wk = 0.0408163
k( 10) = ( 0.0357143 -0.3505341 0.0000000), wk = 0.0408163
k( 11) = ( 0.0357143 -0.2680555 0.0000000), wk = 0.0408163
k( 12) = ( 0.0357143 -0.1855769 0.0000000), wk = 0.0408163
k( 13) = ( 0.0357143 -0.1030983 0.0000000), wk = 0.0408163
k( 14) = ( 0.0357143 -0.0206197 0.0000000), wk = 0.0204082
k( 15) = ( 0.1071429 0.1855769 0.0000000), wk = 0.0204082
k( 16) = ( 0.1071429 0.2680555 0.0000000), wk = 0.0408163
k( 17) = ( 0.1071429 0.3505341 0.0000000), wk = 0.0408163
k( 18) = ( 0.1071429 0.4330127 0.0000000), wk = 0.0408163
k( 19) = ( 0.1071429 0.5154913 0.0000000), wk = 0.0408163
k( 20) = ( 0.1071429 0.5979699 0.0000000), wk = 0.0408163
k( 21) = ( 0.1071429 -0.4742520 0.0000000), wk = 0.0408163
k( 22) = ( 0.1071429 -0.3917734 0.0000000), wk = 0.0408163
k( 23) = ( 0.1071429 -0.3092948 0.0000000), wk = 0.0408163
k( 24) = ( 0.1071429 -0.2268162 0.0000000), wk = 0.0408163
k( 25) = ( 0.1071429 -0.1443376 0.0000000), wk = 0.0408163
k( 26) = ( 0.1071429 -0.0618590 0.0000000), wk = 0.0204082
k( 27) = ( 0.1785714 0.3092948 0.0000000), wk = 0.0204082
k( 28) = ( 0.1785714 0.3917734 0.0000000), wk = 0.0408163
k( 29) = ( 0.1785714 0.4742520 0.0000000), wk = 0.0408163
k( 30) = ( 0.1785714 0.5567306 0.0000000), wk = 0.0408163
k( 31) = ( 0.1785714 0.6392092 0.0000000), wk = 0.0408163
k( 32) = ( 0.1785714 -0.4330127 0.0000000), wk = 0.0408163
k( 33) = ( 0.1785714 -0.3505341 0.0000000), wk = 0.0408163
k( 34) = ( 0.1785714 -0.2680555 0.0000000), wk = 0.0408163
k( 35) = ( 0.1785714 -0.1855769 0.0000000), wk = 0.0408163
k( 36) = ( 0.1785714 -0.1030983 0.0000000), wk = 0.0204082
k( 37) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0204082
k( 38) = ( 0.2500000 0.5154913 0.0000000), wk = 0.0408163
k( 39) = ( 0.2500000 0.5979699 0.0000000), wk = 0.0408163
k( 40) = ( 0.2500000 0.6804485 0.0000000), wk = 0.0408163
k( 41) = ( 0.2500000 -0.3917734 0.0000000), wk = 0.0408163
k( 42) = ( 0.2500000 -0.3092948 0.0000000), wk = 0.0408163
k( 43) = ( 0.2500000 -0.2268162 0.0000000), wk = 0.0408163
k( 44) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0204082
k( 45) = ( 0.3214286 0.5567306 0.0000000), wk = 0.0204082
k( 46) = ( 0.3214286 0.6392092 0.0000000), wk = 0.0408163
k( 47) = ( 0.3214286 0.7216878 0.0000000), wk = 0.0408163
k( 48) = ( 0.3214286 -0.3505341 0.0000000), wk = 0.0408163
k( 49) = ( 0.3214286 -0.2680555 0.0000000), wk = 0.0408163
k( 50) = ( 0.3214286 -0.1855769 0.0000000), wk = 0.0204082
k( 51) = ( 0.3928571 0.6804485 0.0000000), wk = 0.0204082
k( 52) = ( 0.3928571 0.7629271 0.0000000), wk = 0.0408163
k( 53) = ( 0.3928571 -0.3092948 0.0000000), wk = 0.0408163
k( 54) = ( 0.3928571 -0.2268162 0.0000000), wk = 0.0204082
k( 55) = ( 0.4642857 0.8041664 0.0000000), wk = 0.0204082
k( 56) = ( 0.4642857 -0.2680555 0.0000000), wk = 0.0204082
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