[Pw_forum] uniform k-point grid with option 'automatic'??
Ludwig, Stephan
stephan.ludwig at pi1.physik.uni-stuttgart.de
Thu Apr 30 15:47:48 CEST 2015
Dear Paolo,
thank you for your reply,
I used the kpoints.x programm to generate a kpoint-card
input:
bravais lattice >> 7
filout [mesh_k] >> kkard1
enter celldm(3) >> 3.0294421487603306
mesh: n1 n2 n3 >> 5 5 5
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0
write all k? [f] >> y
# of k-points == 125 of 125
what I receive is
125
1 0.0000000 0.0000000 0.0000000 1.00
2 0.2000000 -0.2000000 0.0000000 4.00
3 0.4000000 -0.4000000 0.0000000 4.00
4 0.6000000 -0.6000000 0.0000000 0.00 3
5 0.8000000 -0.8000000 0.0000000 0.00 2
6 0.0000000 0.2000000 0.0660188 8.00
7 0.2000000 0.0000000 0.0660188 0.00 6
8 0.4000000 -0.2000000 0.0660188 16.00
9 0.6000000 -0.4000000 0.0660188 8.00
10 0.8000000 -0.6000000 0.0660188 0.00 8
11 0.0000000 0.4000000 0.1320375 8.00
12 0.2000000 0.2000000 0.1320375 8.00
13 0.4000000 0.0000000 0.1320375 0.00 11
14 0.6000000 -0.2000000 0.1320375 16.00
15 0.8000000 -0.4000000 0.1320375 0.00 14
16 0.0000000 0.6000000 0.1980563 0.00 11
17 0.2000000 0.4000000 0.1980563 0.00 14
18 0.4000000 0.2000000 0.1980563 0.00 14
19 0.6000000 0.0000000 0.1980563 0.00 11
20 0.8000000 -0.2000000 0.1980563 0.00 12
21 0.0000000 0.8000000 0.2640750 0.00 6
22 0.2000000 0.6000000 0.2640750 0.00 8
23 0.4000000 0.4000000 0.2640750 0.00 9
24 0.6000000 0.2000000 0.2640750 0.00 8
25 0.8000000 0.0000000 0.2640750 0.00 6
26 -0.2000000 0.0000000 0.0660188 0.00 6
27 0.0000000 -0.2000000 0.0660188 0.00 6
28 0.2000000 -0.4000000 0.0660188 0.00 8
29 0.4000000 -0.6000000 0.0660188 0.00 9
30 0.6000000 -0.8000000 0.0660188 0.00 8
31 -0.2000000 0.2000000 0.1320375 0.00 12
32 0.0000000 0.0000000 0.1320375 2.00
33 0.2000000 -0.2000000 0.1320375 0.00 12
34 0.4000000 -0.4000000 0.1320375 8.00
35 0.6000000 -0.6000000 0.1320375 0.00 34
36 -0.2000000 0.4000000 0.1980563 0.00 14
37 0.0000000 0.2000000 0.1980563 8.00
38 0.2000000 0.0000000 0.1980563 0.00 37
39 0.4000000 -0.2000000 0.1980563 0.00 14
40 0.6000000 -0.4000000 0.1980563 0.00 34
41 -0.2000000 0.6000000 0.2640750 0.00 8
42 0.0000000 0.4000000 0.2640750 8.00
43 0.2000000 0.2000000 0.2640750 8.00
44 0.4000000 0.0000000 0.2640750 0.00 42
45 0.6000000 -0.2000000 0.2640750 0.00 8
46 -0.2000000 0.8000000 0.3300938 0.00 2
47 0.0000000 0.6000000 0.3300938 4.00
48 0.2000000 0.4000000 0.3300938 8.00
49 0.4000000 0.2000000 0.3300938 0.00 48
50 0.6000000 0.0000000 0.3300938 0.00 47
51 -0.4000000 0.0000000 0.1320375 0.00 11
52 -0.2000000 -0.2000000 0.1320375 0.00 12
53 0.0000000 -0.4000000 0.1320375 0.00 11
54 0.2000000 -0.6000000 0.1320375 0.00 14
55 0.4000000 -0.8000000 0.1320375 0.00 14
56 -0.4000000 0.2000000 0.1980563 0.00 14
57 -0.2000000 0.0000000 0.1980563 0.00 37
58 0.0000000 -0.2000000 0.1980563 0.00 37
59 0.2000000 -0.4000000 0.1980563 0.00 14
60 0.4000000 -0.6000000 0.1980563 0.00 34
61 -0.4000000 0.4000000 0.2640750 0.00 9
62 -0.2000000 0.2000000 0.2640750 0.00 43
63 0.0000000 0.0000000 0.2640750 2.00
64 0.2000000 -0.2000000 0.2640750 0.00 43
65 0.4000000 -0.4000000 0.2640750 0.00 9
66 -0.4000000 0.6000000 0.3300938 0.00 3
67 -0.2000000 0.4000000 0.3300938 0.00 48
68 0.0000000 0.2000000 0.3300938 4.00
69 0.2000000 0.0000000 0.3300938 0.00 68
70 0.4000000 -0.2000000 0.3300938 0.00 48
71 -0.4000000 0.8000000 0.3961125 0.00 8
72 -0.2000000 0.6000000 0.3961125 0.00 8
73 0.0000000 0.4000000 0.3961125 0.00 42
74 0.2000000 0.2000000 0.3961125 0.00 43
75 0.4000000 0.0000000 0.3961125 0.00 42
76 -0.6000000 0.0000000 0.1980563 0.00 11
77 -0.4000000 -0.2000000 0.1980563 0.00 14
78 -0.2000000 -0.4000000 0.1980563 0.00 14
79 0.0000000 -0.6000000 0.1980563 0.00 11
80 0.2000000 -0.8000000 0.1980563 0.00 12
81 -0.6000000 0.2000000 0.2640750 0.00 8
82 -0.4000000 0.0000000 0.2640750 0.00 42
83 -0.2000000 -0.2000000 0.2640750 0.00 43
84 0.0000000 -0.4000000 0.2640750 0.00 42
85 0.2000000 -0.6000000 0.2640750 0.00 8
86 -0.6000000 0.4000000 0.3300938 0.00 3
87 -0.4000000 0.2000000 0.3300938 0.00 48
88 -0.2000000 0.0000000 0.3300938 0.00 68
89 0.0000000 -0.2000000 0.3300938 0.00 68
90 0.2000000 -0.4000000 0.3300938 0.00 48
91 -0.6000000 0.6000000 0.3961125 0.00 9
92 -0.4000000 0.4000000 0.3961125 0.00 9
93 -0.2000000 0.2000000 0.3961125 0.00 43
94 0.0000000 0.0000000 0.3961125 0.00 63
95 0.2000000 -0.2000000 0.3961125 0.00 43
96 -0.6000000 0.8000000 0.4621313 0.00 14
97 -0.4000000 0.6000000 0.4621313 0.00 34
98 -0.2000000 0.4000000 0.4621313 0.00 14
99 0.0000000 0.2000000 0.4621313 0.00 37
100 0.2000000 0.0000000 0.4621313 0.00 37
101 -0.8000000 0.0000000 0.2640750 0.00 6
102 -0.6000000 -0.2000000 0.2640750 0.00 8
103 -0.4000000 -0.4000000 0.2640750 0.00 9
104 -0.2000000 -0.6000000 0.2640750 0.00 8
105 0.0000000 -0.8000000 0.2640750 0.00 6
106 -0.8000000 0.2000000 0.3300938 0.00 2
107 -0.6000000 0.0000000 0.3300938 0.00 47
108 -0.4000000 -0.2000000 0.3300938 0.00 48
109 -0.2000000 -0.4000000 0.3300938 0.00 48
110 0.0000000 -0.6000000 0.3300938 0.00 47
111 -0.8000000 0.4000000 0.3961125 0.00 8
112 -0.6000000 0.2000000 0.3961125 0.00 8
113 -0.4000000 0.0000000 0.3961125 0.00 42
114 -0.2000000 -0.2000000 0.3961125 0.00 43
115 0.0000000 -0.4000000 0.3961125 0.00 42
116 -0.8000000 0.6000000 0.4621313 0.00 14
117 -0.6000000 0.4000000 0.4621313 0.00 34
118 -0.4000000 0.2000000 0.4621313 0.00 14
119 -0.2000000 0.0000000 0.4621313 0.00 37
120 0.0000000 -0.2000000 0.4621313 0.00 37
121 -0.8000000 0.8000000 0.5281500 0.00 12
122 -0.6000000 0.6000000 0.5281500 0.00 34
123 -0.4000000 0.4000000 0.5281500 0.00 34
124 -0.2000000 0.2000000 0.5281500 0.00 12
125 0.0000000 0.0000000 0.5281500 0.00 32
First question: What do the last two column means?
The programm epsilon.x-manual says:
> "...must be performed with a uniform k-points grid and all
> k-points weights must be equal to each other,.."
Is this achieved with this k-grid?
What does uniform actually means? Does it mean equal spacing between kpoints at each position of the grid
or does it mean equal spacing at each position and in each direction. So just homogenous or also isotropic grid?
Thanks and regards
Stephan Ludwig
-----Original message-----
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Wednesday 29th April 2015 10:48
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] uniform k-point grid with option 'automatic'??
If you cannot use the automatic grid as provided by the "automatic"
option of the K_POINTS card, you can use an auxiliary program
"PW/tools/kpoints.x" to produce a uniform grid of k-points in the
complete Brillouin Zone.
P.
On Fri, 2015-04-24 at 17:25 +0200, Ludwig, Stephan wrote:
>
>
>
> I have a question concerning the option 'automatic' for
> k_point card:
>
>
> In order to use the epsilon.x postprocessing tool I need a
> uniform k-point grid. In the manual for epsilon.x
> (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)
>
>
> it is said that the option automatic is not suitable:
>
>
>
> Epsilon.x doesn’t support the reduction of the k-points grid
> into the unreducible Brillouin zone, so the previous PW runs
> must be performed with a uniform k-points grid and all
> k-points weights
>
> must be equal to each other, i.e. in the k-points card the
> k-points coordinates must be given manually in crystal or alat
> or bohr , but not with the automatic option.
>
>
>
>
> On the other hand I read in the pw_user_guide
> (http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf) that in order to obtain a uniform k-point grid I shall use the option automatic:
>
>
>
> In the latter case, you should specify a uniform grid of
> points. For DOS calculations you should
> chooseoccupations='tetrahedra' together with an automatically
> generated uniform k-point grid (card KPOINTS with option
> \automatic").
>
> So what is the truth?
>
>
>
> Thanks and regards
>
>
>
> Stephan Ludwig
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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