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<title>RE: [Pw_forum] uniform k-point grid with option 'automatic'??</title>
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<p hasownproperty="function hasOwnProperty() {
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}" style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">input:<br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">bravais lattice >> 7<br> filout [mesh_k] >> kkard1<br> enter celldm(3) >> 3.0294421487603306<br> mesh: n1 n2 n3 >> 5 5 5<br> mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0<br> write all k? [f] >> y</span></p><p style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><p style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"># of k-points == 125 of 125<br></p><p hasownproperty="function hasOwnProperty() {
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0.2000000 0.1980563 0.00 14<br> 19 0.6000000 0.0000000 0.1980563 0.00 11<br> 20 0.8000000 -0.2000000 0.1980563 0.00 12<br> 21 0.0000000 0.8000000 0.2640750 0.00 6<br> 22 0.2000000 0.6000000 0.2640750 0.00 8<br> 23 0.4000000 0.4000000 0.2640750 0.00 9<br> 24 0.6000000 0.2000000 0.2640750 0.00 8<br> 25 0.8000000 0.0000000 0.2640750 0.00 6<br> 26 -0.2000000 0.0000000 0.0660188 0.00 6<br> 27 0.0000000 -0.2000000 0.0660188 0.00 6<br> 28 0.2000000 -0.4000000 0.0660188 0.00 8<br> 29 0.4000000 -0.6000000 0.0660188 0.00 9<br> 30 0.6000000 -0.8000000 0.0660188 0.00 8<br> 31 -0.2000000 0.2000000 0.1320375 0.00 12<br> 32 0.0000000 0.0000000 0.1320375 2.00<br> 33 0.2000000 -0.2000000 0.1320375 0.00 12<br> 34 0.4000000 -0.4000000 0.1320375 8.00<br> 35 0.6000000 -0.6000000 0.1320375 0.00 34<br> 36 -0.2000000 0.4000000 0.1980563 0.00 14<br> 37 0.0000000 0.2000000 0.1980563 8.00<br> 38 0.2000000 0.0000000 0.1980563 0.00 37<br> 39 0.4000000 -0.2000000 0.1980563 0.00 14<br> 40 0.6000000 -0.4000000 0.1980563 0.00 34<br> 41 -0.2000000 0.6000000 0.2640750 0.00 8<br> 42 0.0000000 0.4000000 0.2640750 8.00<br> 43 0.2000000 0.2000000 0.2640750 8.00<br> 44 0.4000000 0.0000000 0.2640750 0.00 42<br> 45 0.6000000 -0.2000000 0.2640750 0.00 8<br> 46 -0.2000000 0.8000000 0.3300938 0.00 2<br> 47 0.0000000 0.6000000 0.3300938 4.00<br> 48 0.2000000 0.4000000 0.3300938 8.00<br> 49 0.4000000 0.2000000 0.3300938 0.00 48<br> 50 0.6000000 0.0000000 0.3300938 0.00 47<br> 51 -0.4000000 0.0000000 0.1320375 0.00 11<br> 52 -0.2000000 -0.2000000 0.1320375 0.00 12<br> 53 0.0000000 -0.4000000 0.1320375 0.00 11<br> 54 0.2000000 -0.6000000 0.1320375 0.00 14<br> 55 0.4000000 -0.8000000 0.1320375 0.00 14<br> 56 -0.4000000 0.2000000 0.1980563 0.00 14<br> 57 -0.2000000 0.0000000 0.1980563 0.00 37<br> 58 0.0000000 -0.2000000 0.1980563 0.00 37<br> 59 0.2000000 -0.4000000 0.1980563 0.00 14<br> 60 0.4000000 -0.6000000 0.1980563 0.00 34<br> 61 -0.4000000 0.4000000 0.2640750 0.00 9<br> 62 -0.2000000 0.2000000 0.2640750 0.00 43<br> 63 0.0000000 0.0000000 0.2640750 2.00<br> 64 0.2000000 -0.2000000 0.2640750 0.00 43<br> 65 0.4000000 -0.4000000 0.2640750 0.00 9<br> 66 -0.4000000 0.6000000 0.3300938 0.00 3<br> 67 -0.2000000 0.4000000 0.3300938 0.00 48<br> 68 0.0000000 0.2000000 0.3300938 4.00<br> 69 0.2000000 0.0000000 0.3300938 0.00 68<br> 70 0.4000000 -0.2000000 0.3300938 0.00 48<br> 71 -0.4000000 0.8000000 0.3961125 0.00 8<br> 72 -0.2000000 0.6000000 0.3961125 0.00 8<br> 73 0.0000000 0.4000000 0.3961125 0.00 42<br> 74 0.2000000 0.2000000 0.3961125 0.00 43<br> 75 0.4000000 0.0000000 0.3961125 0.00 42<br> 76 -0.6000000 0.0000000 0.1980563 0.00 11<br> 77 -0.4000000 -0.2000000 0.1980563 0.00 14<br> 78 -0.2000000 -0.4000000 0.1980563 0.00 14<br> 79 0.0000000 -0.6000000 0.1980563 0.00 11<br> 80 0.2000000 -0.8000000 0.1980563 0.00 12<br> 81 -0.6000000 0.2000000 0.2640750 0.00 8<br> 82 -0.4000000 0.0000000 0.2640750 0.00 42<br> 83 -0.2000000 -0.2000000 0.2640750 0.00 43<br> 84 0.0000000 -0.4000000 0.2640750 0.00 42<br> 85 0.2000000 -0.6000000 0.2640750 0.00 8<br> 86 -0.6000000 0.4000000 0.3300938 0.00 3<br> 87 -0.4000000 0.2000000 0.3300938 0.00 48<br> 88 -0.2000000 0.0000000 0.3300938 0.00 68<br> 89 0.0000000 -0.2000000 0.3300938 0.00 68<br> 90 0.2000000 -0.4000000 0.3300938 0.00 48<br> 91 -0.6000000 0.6000000 0.3961125 0.00 9<br> 92 -0.4000000 0.4000000 0.3961125 0.00 9<br> 93 -0.2000000 0.2000000 0.3961125 0.00 43<br> 94 0.0000000 0.0000000 0.3961125 0.00 63<br> 95 0.2000000 -0.2000000 0.3961125 0.00 43<br> 96 -0.6000000 0.8000000 0.4621313 0.00 14<br> 97 -0.4000000 0.6000000 0.4621313 0.00 34<br> 98 -0.2000000 0.4000000 0.4621313 0.00 14<br> 99 0.0000000 0.2000000 0.4621313 0.00 37<br> 100 0.2000000 0.0000000 0.4621313 0.00 37<br> 101 -0.8000000 0.0000000 0.2640750 0.00 6<br> 102 -0.6000000 -0.2000000 0.2640750 0.00 8<br> 103 -0.4000000 -0.4000000 0.2640750 0.00 9<br> 104 -0.2000000 -0.6000000 0.2640750 0.00 8<br> 105 0.0000000 -0.8000000 0.2640750 0.00 6<br> 106 -0.8000000 0.2000000 0.3300938 0.00 2<br> 107 -0.6000000 0.0000000 0.3300938 0.00 47<br> 108 -0.4000000 -0.2000000 0.3300938 0.00 48<br> 109 -0.2000000 -0.4000000 0.3300938 0.00 48<br> 110 0.0000000 -0.6000000 0.3300938 0.00 47<br> 111 -0.8000000 0.4000000 0.3961125 0.00 8<br> 112 -0.6000000 0.2000000 0.3961125 0.00 8<br> 113 -0.4000000 0.0000000 0.3961125 0.00 42<br> 114 -0.2000000 -0.2000000 0.3961125 0.00 43<br> 115 0.0000000 -0.4000000 0.3961125 0.00 42<br> 116 -0.8000000 0.6000000 0.4621313 0.00 14<br> 117 -0.6000000 0.4000000 0.4621313 0.00 34<br> 118 -0.4000000 0.2000000 0.4621313 0.00 14<br> 119 -0.2000000 0.0000000 0.4621313 0.00 37<br> 120 0.0000000 -0.2000000 0.4621313 0.00 37<br> 121 -0.8000000 0.8000000 0.5281500 0.00 12<br> 122 -0.6000000 0.6000000 0.5281500 0.00 34<br> 123 -0.4000000 0.4000000 0.5281500 0.00 34<br> 124 -0.2000000 0.2000000 0.5281500 0.00 12<br> 125 0.0000000 0.0000000 0.5281500 0.00 32</span></p><p hasownproperty="function hasOwnProperty() {
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}" style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><blockquote style="border-left: 2px solid #325FBA; padding-left: 5px; margin: 0px 5px;"><span style="font-family:tahoma,arial,helvetica,sans-serif; font-size: 10pt;">-----Original message-----<br><span><strong>From:</strong> Paolo Giannozzi <paolo.giannozzi@uniud.it></span><br><span><strong>Sent:</strong> Wednesday 29th April 2015 10:48</span><br><span><strong>To:</strong> PWSCF Forum <pw_forum@pwscf.org></span><br><span><strong>Subject:</strong> Re: [Pw_forum] uniform k-point grid with option 'automatic'??</span><br><br></span><div><pre style="white-space: -moz-pre-wrap; white-space: -pre-wrap; white-space: -o-pre-wrap; white-space: pre-wrap; word-wrap: break-word;" wrap="">If you cannot use the automatic grid as provided by the "automatic"<br>option of the K_POINTS card, you can use an auxiliary program<br>"PW/tools/kpoints.x" to produce a uniform grid of k-points in the <br>complete Brillouin Zone.<br><br>P.<br>On Fri, 2015-04-24 at 17:25 +0200, Ludwig, Stephan wrote:<br><br>> <br>> <br>> <br>> I have a question concerning the option 'automatic' for<br>> k_point card:<br>> <br>> <br>> In order to use the epsilon.x postprocessing tool I need a<br>> uniform k-point grid. In the manual for epsilon.x<br>> (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)<br>> <br>> <br>> it is said that the option automatic is not suitable:<br>> <br>> <br>> <br>> Epsilon.x doesn’t support the reduction of the k-points grid<br>> into the unreducible Brillouin zone, so the previous PW runs<br>> must be performed with a uniform k-points grid and all<br>> k-points weights<br>> <br>> must be equal to each other, i.e. in the k-points card the<br>> k-points coordinates must be given manually in crystal or alat<br>> or bohr , but not with the automatic option.<br>> <br>> <br>> <br>> <br>> On the other hand I read in the pw_user_guide<br>> (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:<br>> <br>> <br>> <br>> In the latter case, you should specify a uniform grid of<br>> points. For DOS calculations you should<br>> chooseoccupations='tetrahedra' together with an automatically<br>> generated uniform k-point grid (card KPOINTS with option<br>> \automatic").<br>> <br>> So what is the truth?<br>> <br>> <br>> <br>> Thanks and regards<br>> <br>> <br>> <br>> Stephan Ludwig<br>> <br>> <br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br><br>-- <br> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222 <br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum</pre></div></blockquote>
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