please is there kpoint generator in QE? -------------------------------------------- On Thu, 4/30/15, Ludwig, Stephan <[email protected]> wrote:
Subject: Re: [Pw_forum] uniform k-point grid with option 'automatic'?? To: "PWSCF Forum" <[email protected]> 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 <[email protected]> Sent: Wednesday 29th April 2015 10:48 To: PWSCF Forum <[email protected]> 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 > [email protected] > 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
