<div dir="ltr"><div>Also, I guess there is a problem in the generated output file from kpoints.x. Because, there are entries whose absolute values are more than one, viz.,</div><div>-1.1250000, -1.375000. <br></div><div>I can not bi;eave the values generated by kpoints.x.</div><div>plz help.</div><div>Also, the output file I got from kpoints.x, there are two more columns except for coordinate points. What is the meaning of them?</div><div>Can I copy paste the whole file for in 'scf' calculation or need to do some modification?</div><div>plz help. got stuck without the answers.. <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 7, 2023 at 6:38 PM Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">pabitram.sosci@wbnsou.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>It would be helpful if you tell me where to find the info file for kpoint.x.</div><div><br> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 7, 2023 at 2:04 PM Omar Ashour <<a href="mailto:ashour@berkeley.edu" target="_blank">ashour@berkeley.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dr. Mandal,</div><div><br></div>I do not think you should be using anything blindly in your calculations. The `info` file produced by `kpoints.x` should answer your query.<div><br></div><div>Omar A. Ashour</div><div>UC Berkeley Physics</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 7, 2023 at 1:10 AM Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">pabitram.sosci@wbnsou.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Sir,</div><div>Please let me know </div><div>i. whether I can blindly use the following output of kpoints.x in the 'scf' calculation prior to 'epsilon.x' calculation and <br></div><div>ii. what do the last and last but one column mean in the following output of kpoints.x</div><div><br></div><div><div>64<br>  1  -0.1250000  0.1250000  0.1250000  2.00<br>  2  -0.3750000 -0.1250000  0.3750000  6.00<br>  3  -0.6250000 -0.3750000  0.6250000  6.00<br>  4  -0.8750000 -0.6250000  0.8750000  6.00<br>  5  0.1250000  0.3750000  0.3750000  0.00  2<br>  6  -0.1250000  0.1250000  0.6250000  6.00<br>  7  -0.3750000 -0.1250000  0.8750000  12.00<br>  8  -0.6250000 -0.3750000  1.1250000  12.00<br>  9  0.3750000  0.6250000  0.6250000  0.00  3<br>  10  0.1250000  0.3750000  0.8750000  0.00  7<br>  11  -0.1250000  0.1250000  1.1250000  6.00<br>  12  -0.3750000 -0.1250000  1.3750000  0.00  8<br>  13  0.6250000  0.8750000  0.8750000  0.00  4<br>  14  0.3750000  0.6250000  1.1250000  0.00  8<br>  15  0.1250000  0.3750000  1.3750000  0.00  8<br>  16  -0.1250000  0.1250000  1.6250000  0.00  4<br>  17  -0.3750000  0.3750000 -0.1250000  0.00  2<br>  18  -0.6250000  0.1250000  0.1250000  0.00  6<br>  19  -0.8750000 -0.1250000  0.3750000  0.00  7<br>  20  -1.1250000 -0.3750000  0.6250000  0.00  8<br>  21  -0.1250000  0.6250000  0.1250000  0.00  6<br>  22  -0.3750000  0.3750000  0.3750000  2.00<br>  23  -0.6250000  0.1250000  0.6250000  6.00<br>  24  -0.8750000 -0.1250000  0.8750000  0.00  11<br>  25  0.1250000  0.8750000  0.3750000  0.00  7<br>  26  -0.1250000  0.6250000  0.6250000  0.00  23<br>  27  -0.3750000  0.3750000  0.8750000  0.00  23<br>  28  -0.6250000  0.1250000  1.1250000  0.00  7<br>  29  0.3750000  1.1250000  0.6250000  0.00  8<br>  30  0.1250000  0.8750000  0.8750000  0.00  11<br>  31  -0.1250000  0.6250000  1.1250000  0.00  7<br>  32  -0.3750000  0.3750000  1.3750000  0.00  3<br>  33  -0.6250000  0.6250000 -0.3750000  0.00  3<br>  34  -0.8750000  0.3750000 -0.1250000  0.00  7<br>  35  -1.1250000  0.1250000  0.1250000  0.00  11<br>  36  -1.3750000 -0.1250000  0.3750000  0.00  8<br>  37  -0.3750000  0.8750000 -0.1250000  0.00  7<br>  38  -0.6250000  0.6250000  0.1250000  0.00  23<br>  39  -0.8750000  0.3750000  0.3750000  0.00  23<br>  40  -1.1250000  0.1250000  0.6250000  0.00  7<br>  41  -0.1250000  1.1250000  0.1250000  0.00  11<br>  42  -0.3750000  0.8750000  0.3750000  0.00  23<br>  43  -0.6250000  0.6250000  0.6250000  0.00  22<br>  44  -0.8750000  0.3750000  0.8750000  0.00  6<br>  45  0.1250000  1.3750000  0.3750000  0.00  8<br>  46  -0.1250000  1.1250000  0.6250000  0.00  7<br>  47  -0.3750000  0.8750000  0.8750000  0.00  6<br>  48  -0.6250000  0.6250000  1.1250000  0.00  2<br>  49  -0.8750000  0.8750000 -0.6250000  0.00  4<br>  50  -1.1250000  0.6250000 -0.3750000  0.00  8<br>  51  -1.3750000  0.3750000 -0.1250000  0.00  8<br>  52  -1.6250000  0.1250000  0.1250000  0.00  4<br>  53  -0.6250000  1.1250000 -0.3750000  0.00  8<br>  54  -0.8750000  0.8750000 -0.1250000  0.00  11<br>  55  -1.1250000  0.6250000  0.1250000  0.00  7<br>  56  -1.3750000  0.3750000  0.3750000  0.00  3<br>  57  -0.3750000  1.3750000 -0.1250000  0.00  8<br>  58  -0.6250000  1.1250000  0.1250000  0.00  7<br>  59  -0.8750000  0.8750000  0.3750000  0.00  6<br>  60  -1.1250000  0.6250000  0.6250000  0.00  2<br>  61  -0.1250000  1.6250000  0.1250000  0.00  4<br>  62  -0.3750000  1.3750000  0.3750000  0.00  3<br>  63  -0.6250000  1.1250000  0.6250000  0.00  2<br>  64  -0.8750000  0.8750000  0.8750000  0.00  1</div><div>---</div><div><br></div></div><div><dl style="margin-left:1.5em"><dd><pre style="margin-top:0em"> </pre></dd><dd><pre style="margin-top:0em"> </pre></dd></dl></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Aug 6, 2023 at 7:19 PM ANAND JHA <<a href="mailto:anandkj21@iitk.ac.in" target="_blank">anandkj21@iitk.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div><div dir="auto">Crystal units<br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 6 Aug 2023 at 10:29, Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">pabitram.sosci@wbnsou.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear all,</div><div>I am generating the kpoint mesh for 'epsilon.x'
calculation using 'kpoints.x' and getting a list of k points. Here I am
giving the interactive command lines for </div><div>kpoints.x below:</div><div>    bravais lattice  >> 2<br>   filout [mesh_k]  >> <br>   mesh: n1 n2 n3  >> 4 4 4<br>   mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 1 1 1<br>   write all k? [f] >> y <br></div><div><br></div><div>The output I get is following:</div><div><br></div><div>64<br>  1  -0.1250000  0.1250000  0.1250000  2.00<br>  2  -0.3750000 -0.1250000  0.3750000  6.00<br>  3  -0.6250000 -0.3750000  0.6250000  6.00<br>  4  -0.8750000 -0.6250000  0.8750000  6.00<br>  5  0.1250000  0.3750000  0.3750000  0.00  2<br>  6  -0.1250000  0.1250000  0.6250000  6.00<br>  7  -0.3750000 -0.1250000  0.8750000  12.00<br>  8  -0.6250000 -0.3750000  1.1250000  12.00<br>  9  0.3750000  0.6250000  0.6250000  0.00  3<br>  10  0.1250000  0.3750000  0.8750000  0.00  7<br>  11  -0.1250000  0.1250000  1.1250000  6.00<br>  12  -0.3750000 -0.1250000  1.3750000  0.00  8<br>  13  0.6250000  0.8750000  0.8750000  0.00  4<br>  14  0.3750000  0.6250000  1.1250000  0.00  8<br>  15  0.1250000  0.3750000  1.3750000  0.00  8<br>  16  -0.1250000  0.1250000  1.6250000  0.00  4<br>  17  -0.3750000  0.3750000 -0.1250000  0.00  2<br>  18  -0.6250000  0.1250000  0.1250000  0.00  6<br>  19  -0.8750000 -0.1250000  0.3750000  0.00  7<br>  20  -1.1250000 -0.3750000  0.6250000  0.00  8<br>  21  -0.1250000  0.6250000  0.1250000  0.00  6<br>  22  -0.3750000  0.3750000  0.3750000  2.00<br>  23  -0.6250000  0.1250000  0.6250000  6.00<br>  24  -0.8750000 -0.1250000  0.8750000  0.00  11<br>  25  0.1250000  0.8750000  0.3750000  0.00  7<br>  26  -0.1250000  0.6250000  0.6250000  0.00  23<br>  27  -0.3750000  0.3750000  0.8750000  0.00  23<br>  28  -0.6250000  0.1250000  1.1250000  0.00  7<br>  29  0.3750000  1.1250000  0.6250000  0.00  8<br>  30  0.1250000  0.8750000  0.8750000  0.00  11<br>  31  -0.1250000  0.6250000  1.1250000  0.00  7<br>  32  -0.3750000  0.3750000  1.3750000  0.00  3<br>  33  -0.6250000  0.6250000 -0.3750000  0.00  3<br>  34  -0.8750000  0.3750000 -0.1250000  0.00  7<br>  35  -1.1250000  0.1250000  0.1250000  0.00  11<br>  36  -1.3750000 -0.1250000  0.3750000  0.00  8<br>  37  -0.3750000  0.8750000 -0.1250000  0.00  7<br>  38  -0.6250000  0.6250000  0.1250000  0.00  23<br>  39  -0.8750000  0.3750000  0.3750000  0.00  23<br>  40  -1.1250000  0.1250000  0.6250000  0.00  7<br>  41  -0.1250000  1.1250000  0.1250000  0.00  11<br>  42  -0.3750000  0.8750000  0.3750000  0.00  23<br>  43  -0.6250000  0.6250000  0.6250000  0.00  22<br>  44  -0.8750000  0.3750000  0.8750000  0.00  6<br>  45  0.1250000  1.3750000  0.3750000  0.00  8<br>  46  -0.1250000  1.1250000  0.6250000  0.00  7<br>  47  -0.3750000  0.8750000  0.8750000  0.00  6<br>  48  -0.6250000  0.6250000  1.1250000  0.00  2<br>  49  -0.8750000  0.8750000 -0.6250000  0.00  4<br>  50  -1.1250000  0.6250000 -0.3750000  0.00  8<br>  51  -1.3750000  0.3750000 -0.1250000  0.00  8<br>  52  -1.6250000  0.1250000  0.1250000  0.00  4<br>  53  -0.6250000  1.1250000 -0.3750000  0.00  8<br>  54  -0.8750000  0.8750000 -0.1250000  0.00  11<br>  55  -1.1250000  0.6250000  0.1250000  0.00  7<br>  56  -1.3750000  0.3750000  0.3750000  0.00  3<br>  57  -0.3750000  1.3750000 -0.1250000  0.00  8<br>  58  -0.6250000  1.1250000  0.1250000  0.00  7<br>  59  -0.8750000  0.8750000  0.3750000  0.00  6<br>  60  -1.1250000  0.6250000  0.6250000  0.00  2<br>  61  -0.1250000  1.6250000  0.1250000  0.00  4<br>  62  -0.3750000  1.3750000  0.3750000  0.00  3<br>  63  -0.6250000  1.1250000  0.6250000  0.00  2<br>  64  -0.8750000  0.8750000  0.8750000  0.00  1</div><div><br></div><div>My query is, </div><div>1. what is the unit (crystal or crystal_b or....) of the obtained kpoints obtained above?</div><div>2. What does the fifth column mean?<br></div><div>2. Also, please give me a brief explanation for query(1), if possible.</div><div><br></div><div>Regards,</div><div>Dr. Pabitra Mandal </div></div>_______________________________________________
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