Thanks to Vahid Askarpour and Anand Jha. Your reply provides me with a better understanding. I have two more queries: 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)? 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). Regards...
On Mon, Aug 7, 2023 at 7:21 PM Vahid Askarpour <[email protected]> wrote: > 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 > > 1 -0.1250000 0.1250000 0.1250000 2.00 > > Means that this point in the wedge has another equivalent point in the BZ > and that is > > 64 -0.8750000 0.8750000 0.8750000 0.00 1 > > 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. > > Cheers, > Vahid > > Vahid Askarpour > Department of Physics > Dalhousie University, > Halifax, NS > CANADA > > > On Aug 7, 2023, at 10:37 AM, Dr. Pabitra Mandal < > [email protected]> wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > 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., > -1.1250000, -1.375000. > I can not bi;eave the values generated by kpoints.x. > plz help. > Also, the output file I got from kpoints.x, there are two more columns > except for coordinate points. What is the meaning of them? > Can I copy paste the whole file for in 'scf' calculation or need to do > some modification? > plz help. got stuck without the answers.. > > On Mon, Aug 7, 2023 at 6:38 PM Dr. Pabitra Mandal < > [email protected]> wrote: > >> It would be helpful if you tell me where to find the info file for >> kpoint.x. >> >> >> On Mon, Aug 7, 2023 at 2:04 PM Omar Ashour <[email protected]> wrote: >> >>> Dr. Mandal, >>> >>> I do not think you should be using anything blindly in your >>> calculations. The `info` file produced by `kpoints.x` should answer your >>> query. >>> >>> Omar A. Ashour >>> UC Berkeley Physics >>> >>> On Mon, Aug 7, 2023 at 1:10 AM Dr. Pabitra Mandal < >>> [email protected]> wrote: >>> >>>> Sir, >>>> Please let me know >>>> i. whether I can blindly use the following output of kpoints.x in the >>>> 'scf' calculation prior to 'epsilon.x' calculation and >>>> ii. what do the last and last but one column mean in the following >>>> output of kpoints.x >>>> >>>> 64 >>>> 1 -0.1250000 0.1250000 0.1250000 2.00 >>>> 2 -0.3750000 -0.1250000 0.3750000 6.00 >>>> 3 -0.6250000 -0.3750000 0.6250000 6.00 >>>> 4 -0.8750000 -0.6250000 0.8750000 6.00 >>>> 5 0.1250000 0.3750000 0.3750000 0.00 2 >>>> 6 -0.1250000 0.1250000 0.6250000 6.00 >>>> 7 -0.3750000 -0.1250000 0.8750000 12.00 >>>> 8 -0.6250000 -0.3750000 1.1250000 12.00 >>>> 9 0.3750000 0.6250000 0.6250000 0.00 3 >>>> 10 0.1250000 0.3750000 0.8750000 0.00 7 >>>> 11 -0.1250000 0.1250000 1.1250000 6.00 >>>> 12 -0.3750000 -0.1250000 1.3750000 0.00 8 >>>> 13 0.6250000 0.8750000 0.8750000 0.00 4 >>>> 14 0.3750000 0.6250000 1.1250000 0.00 8 >>>> 15 0.1250000 0.3750000 1.3750000 0.00 8 >>>> 16 -0.1250000 0.1250000 1.6250000 0.00 4 >>>> 17 -0.3750000 0.3750000 -0.1250000 0.00 2 >>>> 18 -0.6250000 0.1250000 0.1250000 0.00 6 >>>> 19 -0.8750000 -0.1250000 0.3750000 0.00 7 >>>> 20 -1.1250000 -0.3750000 0.6250000 0.00 8 >>>> 21 -0.1250000 0.6250000 0.1250000 0.00 6 >>>> 22 -0.3750000 0.3750000 0.3750000 2.00 >>>> 23 -0.6250000 0.1250000 0.6250000 6.00 >>>> 24 -0.8750000 -0.1250000 0.8750000 0.00 11 >>>> 25 0.1250000 0.8750000 0.3750000 0.00 7 >>>> 26 -0.1250000 0.6250000 0.6250000 0.00 23 >>>> 27 -0.3750000 0.3750000 0.8750000 0.00 23 >>>> 28 -0.6250000 0.1250000 1.1250000 0.00 7 >>>> 29 0.3750000 1.1250000 0.6250000 0.00 8 >>>> 30 0.1250000 0.8750000 0.8750000 0.00 11 >>>> 31 -0.1250000 0.6250000 1.1250000 0.00 7 >>>> 32 -0.3750000 0.3750000 1.3750000 0.00 3 >>>> 33 -0.6250000 0.6250000 -0.3750000 0.00 3 >>>> 34 -0.8750000 0.3750000 -0.1250000 0.00 7 >>>> 35 -1.1250000 0.1250000 0.1250000 0.00 11 >>>> 36 -1.3750000 -0.1250000 0.3750000 0.00 8 >>>> 37 -0.3750000 0.8750000 -0.1250000 0.00 7 >>>> 38 -0.6250000 0.6250000 0.1250000 0.00 23 >>>> 39 -0.8750000 0.3750000 0.3750000 0.00 23 >>>> 40 -1.1250000 0.1250000 0.6250000 0.00 7 >>>> 41 -0.1250000 1.1250000 0.1250000 0.00 11 >>>> 42 -0.3750000 0.8750000 0.3750000 0.00 23 >>>> 43 -0.6250000 0.6250000 0.6250000 0.00 22 >>>> 44 -0.8750000 0.3750000 0.8750000 0.00 6 >>>> 45 0.1250000 1.3750000 0.3750000 0.00 8 >>>> 46 -0.1250000 1.1250000 0.6250000 0.00 7 >>>> 47 -0.3750000 0.8750000 0.8750000 0.00 6 >>>> 48 -0.6250000 0.6250000 1.1250000 0.00 2 >>>> 49 -0.8750000 0.8750000 -0.6250000 0.00 4 >>>> 50 -1.1250000 0.6250000 -0.3750000 0.00 8 >>>> 51 -1.3750000 0.3750000 -0.1250000 0.00 8 >>>> 52 -1.6250000 0.1250000 0.1250000 0.00 4 >>>> 53 -0.6250000 1.1250000 -0.3750000 0.00 8 >>>> 54 -0.8750000 0.8750000 -0.1250000 0.00 11 >>>> 55 -1.1250000 0.6250000 0.1250000 0.00 7 >>>> 56 -1.3750000 0.3750000 0.3750000 0.00 3 >>>> 57 -0.3750000 1.3750000 -0.1250000 0.00 8 >>>> 58 -0.6250000 1.1250000 0.1250000 0.00 7 >>>> 59 -0.8750000 0.8750000 0.3750000 0.00 6 >>>> 60 -1.1250000 0.6250000 0.6250000 0.00 2 >>>> 61 -0.1250000 1.6250000 0.1250000 0.00 4 >>>> 62 -0.3750000 1.3750000 0.3750000 0.00 3 >>>> 63 -0.6250000 1.1250000 0.6250000 0.00 2 >>>> 64 -0.8750000 0.8750000 0.8750000 0.00 1 >>>> --- >>>> >>>> >>>> On Sun, Aug 6, 2023 at 7:19 PM ANAND JHA <[email protected]> wrote: >>>> >>>>> >>>>> Crystal units >>>>> On Sun, 6 Aug 2023 at 10:29, Dr. Pabitra Mandal < >>>>> [email protected]> wrote: >>>>> >>>>>> Dear all, >>>>>> 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 >>>>>> kpoints.x below: >>>>>> bravais lattice >> 2 >>>>>> filout [mesh_k] >> >>>>>> mesh: n1 n2 n3 >> 4 4 4 >>>>>> mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 1 1 1 >>>>>> write all k? [f] >> y >>>>>> >>>>>> The output I get is following: >>>>>> >>>>>> 64 >>>>>> 1 -0.1250000 0.1250000 0.1250000 2.00 >>>>>> 2 -0.3750000 -0.1250000 0.3750000 6.00 >>>>>> 3 -0.6250000 -0.3750000 0.6250000 6.00 >>>>>> 4 -0.8750000 -0.6250000 0.8750000 6.00 >>>>>> 5 0.1250000 0.3750000 0.3750000 0.00 2 >>>>>> 6 -0.1250000 0.1250000 0.6250000 6.00 >>>>>> 7 -0.3750000 -0.1250000 0.8750000 12.00 >>>>>> 8 -0.6250000 -0.3750000 1.1250000 12.00 >>>>>> 9 0.3750000 0.6250000 0.6250000 0.00 3 >>>>>> 10 0.1250000 0.3750000 0.8750000 0.00 7 >>>>>> 11 -0.1250000 0.1250000 1.1250000 6.00 >>>>>> 12 -0.3750000 -0.1250000 1.3750000 0.00 8 >>>>>> 13 0.6250000 0.8750000 0.8750000 0.00 4 >>>>>> 14 0.3750000 0.6250000 1.1250000 0.00 8 >>>>>> 15 0.1250000 0.3750000 1.3750000 0.00 8 >>>>>> 16 -0.1250000 0.1250000 1.6250000 0.00 4 >>>>>> 17 -0.3750000 0.3750000 -0.1250000 0.00 2 >>>>>> 18 -0.6250000 0.1250000 0.1250000 0.00 6 >>>>>> 19 -0.8750000 -0.1250000 0.3750000 0.00 7 >>>>>> 20 -1.1250000 -0.3750000 0.6250000 0.00 8 >>>>>> 21 -0.1250000 0.6250000 0.1250000 0.00 6 >>>>>> 22 -0.3750000 0.3750000 0.3750000 2.00 >>>>>> 23 -0.6250000 0.1250000 0.6250000 6.00 >>>>>> 24 -0.8750000 -0.1250000 0.8750000 0.00 11 >>>>>> 25 0.1250000 0.8750000 0.3750000 0.00 7 >>>>>> 26 -0.1250000 0.6250000 0.6250000 0.00 23 >>>>>> 27 -0.3750000 0.3750000 0.8750000 0.00 23 >>>>>> 28 -0.6250000 0.1250000 1.1250000 0.00 7 >>>>>> 29 0.3750000 1.1250000 0.6250000 0.00 8 >>>>>> 30 0.1250000 0.8750000 0.8750000 0.00 11 >>>>>> 31 -0.1250000 0.6250000 1.1250000 0.00 7 >>>>>> 32 -0.3750000 0.3750000 1.3750000 0.00 3 >>>>>> 33 -0.6250000 0.6250000 -0.3750000 0.00 3 >>>>>> 34 -0.8750000 0.3750000 -0.1250000 0.00 7 >>>>>> 35 -1.1250000 0.1250000 0.1250000 0.00 11 >>>>>> 36 -1.3750000 -0.1250000 0.3750000 0.00 8 >>>>>> 37 -0.3750000 0.8750000 -0.1250000 0.00 7 >>>>>> 38 -0.6250000 0.6250000 0.1250000 0.00 23 >>>>>> 39 -0.8750000 0.3750000 0.3750000 0.00 23 >>>>>> 40 -1.1250000 0.1250000 0.6250000 0.00 7 >>>>>> 41 -0.1250000 1.1250000 0.1250000 0.00 11 >>>>>> 42 -0.3750000 0.8750000 0.3750000 0.00 23 >>>>>> 43 -0.6250000 0.6250000 0.6250000 0.00 22 >>>>>> 44 -0.8750000 0.3750000 0.8750000 0.00 6 >>>>>> 45 0.1250000 1.3750000 0.3750000 0.00 8 >>>>>> 46 -0.1250000 1.1250000 0.6250000 0.00 7 >>>>>> 47 -0.3750000 0.8750000 0.8750000 0.00 6 >>>>>> 48 -0.6250000 0.6250000 1.1250000 0.00 2 >>>>>> 49 -0.8750000 0.8750000 -0.6250000 0.00 4 >>>>>> 50 -1.1250000 0.6250000 -0.3750000 0.00 8 >>>>>> 51 -1.3750000 0.3750000 -0.1250000 0.00 8 >>>>>> 52 -1.6250000 0.1250000 0.1250000 0.00 4 >>>>>> 53 -0.6250000 1.1250000 -0.3750000 0.00 8 >>>>>> 54 -0.8750000 0.8750000 -0.1250000 0.00 11 >>>>>> 55 -1.1250000 0.6250000 0.1250000 0.00 7 >>>>>> 56 -1.3750000 0.3750000 0.3750000 0.00 3 >>>>>> 57 -0.3750000 1.3750000 -0.1250000 0.00 8 >>>>>> 58 -0.6250000 1.1250000 0.1250000 0.00 7 >>>>>> 59 -0.8750000 0.8750000 0.3750000 0.00 6 >>>>>> 60 -1.1250000 0.6250000 0.6250000 0.00 2 >>>>>> 61 -0.1250000 1.6250000 0.1250000 0.00 4 >>>>>> 62 -0.3750000 1.3750000 0.3750000 0.00 3 >>>>>> 63 -0.6250000 1.1250000 0.6250000 0.00 2 >>>>>> 64 -0.8750000 0.8750000 0.8750000 0.00 1 >>>>>> >>>>>> My query is, >>>>>> 1. what is the unit (crystal or crystal_b or....) of the obtained >>>>>> kpoints obtained above? >>>>>> 2. What does the fifth column mean? >>>>>> 2. Also, please give me a brief explanation for query(1), if possible. >>>>>> >>>>>> Regards, >>>>>> Dr. Pabitra Mandal >>>>>> _______________________________________________ >>>>>> The Quantum ESPRESSO community stands by the Ukrainian >>>>>> people and expresses its concerns about the devastating >>>>>> effects that the Russian military offensive has on their >>>>>> country and on the free and peaceful scientific, cultural, >>>>>> and economic cooperation amongst peoples >>>>>> _______________________________________________ >>>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>>>>> users mailing list [email protected] >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>> >>>>> _______________________________________________ >>>>> The Quantum ESPRESSO community stands by the Ukrainian >>>>> people and expresses its concerns about the devastating >>>>> effects that the Russian military offensive has on their >>>>> country and on the free and peaceful scientific, cultural, >>>>> and economic cooperation amongst peoples >>>>> _______________________________________________ >>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>>>> users mailing list [email protected] >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> _______________________________________________ >>>> The Quantum ESPRESSO community stands by the Ukrainian >>>> people and expresses its concerns about the devastating >>>> effects that the Russian military offensive has on their >>>> country and on the free and peaceful scientific, cultural, >>>> and economic cooperation amongst peoples >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>>> users mailing list [email protected] >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> _______________________________________________ >>> The Quantum ESPRESSO community stands by the Ukrainian >>> people and expresses its concerns about the devastating >>> effects that the Russian military offensive has on their >>> country and on the free and peaceful scientific, cultural, >>> and economic cooperation amongst peoples >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
