<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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