<div dir="ltr">Many many thanks to Vahid Askarpour, ANAND JHA, Paolo Giannozzi..<div>Your reply helps me alot.</div><div>Regards..</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 12:43 AM Vahid Askarpour <<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</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>
You should remove the first, 5th and 6th columns. Then add a new column for weights, which is 2/64. The factor 2 accounts for spin.
<div><br>
</div>
<div>The unit will be tpiba.</div>
<div><br>
</div>
<div>I would strongly suggest that you discover these for yourself and not take what you are told for granted. This is how:</div>
<div><br>
</div>
<div>Run a scf calculation for a 4 4 4 1 1 1 K-grid and specify nosym=.true. in that file. At the beginning of the output, you will get a list of the 64 k-points in both crystal and cartesian. The weights are also included. See if this output agrees with what
you know so far.</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Vahid</div>
<div><br>
</div>
<div>
<div>Vahid Askarpour</div>
<div>Department of Physics</div>
<div>Dalhousie University,</div>
<div>Halifax, NS</div>
<div>CANADA</div>
<div><br>
<blockquote type="cite">
<div>On Aug 7, 2023, at 3:54 PM, Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">pabitram.sosci@wbnsou.ac.in</a>> wrote:</div>
<br>
<div>
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<span style="font-weight:bold;font-size:12px">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr">
<h3><span role="gridcell"><span name="Vahid Askarpour"><span>Thanks to Vahid Askarpour and Anand Jha. Your reply provides me with a better understanding.<br>
</span></span></span></h3>
<div>I have two more queries:</div>
<div>1. Now, to use the kpoint mesh in the scf calculation, can I remove the 5th and 6th column and add a new column with value 1/64 (as there are 64 kpoints, equal wedge of 1/64 to each kpoint for normalization to unity)?</div>
<div>2. Will the unit be 'tpiba', i.e., cartesian coordinates? Otherwise the value being more than unity of some of the components of a few kpoints can not be explained (If I am not wrong).<br>
</div>
<div>Regards...<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Aug 7, 2023 at 7:21 PM Vahid Askarpour <<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</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>I believe the kpoints.x output coordinates are cartesian not crystal. The 5th column shows the multiplicity of that k-point which is in the wedge. It tells you how many points in the full BZ are equivalent to this wedge point. So
<div><br>
</div>
<div> 1 -0.1250000 0.1250000 0.1250000 2.00</div>
<div><br>
</div>
<div>Means that this point in the wedge has another equivalent point in the BZ and that is </div>
<div><br>
</div>
<div> 64 -0.8750000 0.8750000 0.8750000 0.00 1</div>
<div><br>
</div>
<div>The 1 in the last column means that point 64 is equivalent to point 1. Here the 5th column is zero suggesting that this point is not in the wedge.</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Vahid</div>
<div><br>
</div>
<div>Vahid Askarpour</div>
<div>Department of Physics</div>
<div>Dalhousie University,</div>
<div>Halifax, NS</div>
<div>CANADA</div>
<div><br>
<div><br>
<blockquote type="cite">
<div>On Aug 7, 2023, at 10:37 AM, Dr. Pabitra Mandal <<a href="mailto:pabitram.sosci@wbnsou.ac.in" target="_blank">pabitram.sosci@wbnsou.ac.in</a>> wrote:</div>
<br>
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<td align="left">
<div style="font-family:Arial,sans-serif;font-size:12px;line-height:16px;text-align:left;color:rgb(255,255,255)">
<span style="font-weight:bold;font-size:12px">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div>
<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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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br>
</div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>