[Pw_forum] uniform k-point grid with option 'automatic'??
TIMOTHY UTO
timuto at yahoo.com
Thu Apr 30 18:41:01 CEST 2015
please is there kpoint generator in QE?
--------------------------------------------
On Thu, 4/30/15, Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de> wrote:
Subject: Re: [Pw_forum] uniform k-point grid with option 'automatic'??
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Thursday, April 30, 2015, 2:47 PM
RE: [Pw_forum]
uniform k-point grid with option
'automatic'??
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
>
>
>
>
>
>
>
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>
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>
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--
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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