The resource http://materialscloud.org/tools/seekpath/input_structure is excellent, however, it does not read the files with the extension, *.сif, which I take from the resource COD (www.crystallography.net). Could you kindly inform which information and in what format should be entered in the resource you created to calculate the k-points data required for Quantum ESPRESSO pw.x input.
With kind regard, V. Shvets On Mon, Oct 23, 2017 at 7:22 PM, Saif Ullah <[email protected]> wrote: > How to decide that? For inverse spinel (CuFe2O4) with FCC structure (56 > atoms), what is the minimum number of K point (approx) required? > > There is no such thing like minimum or maximum. You need to look at your > bands. If it is smooth, then the number is fine. To be on a safer side, I > would recommend 50 along each of the high symmetry points. If your cell is > too small, then you need to increase and vice versa. > > Regards > Saif > Department of Physics, UFJF, Brazil > > On Mon, Oct 23, 2017 at 2:55 PM, Madhurya Chandel < > [email protected]> wrote: > >> Thank you for your kind reply. >> >> The number of points is free, but you have to take it large enough that >> the bands look smooth and not jagged. >> >> How to decide that? For inverse spinel (CuFe2O4) with FCC structure (56 >> atoms), what is the minimium number of K point (approx) required? >> >> Also, the continuity analysis done by bands.x >> what is the continuity analysis? >> >> >> You just need to go through the high symmetry points. The link may be >> useful: http://web.mit.edu/xcrysden_v1.5.60/www/XCRYSDEN/doc/kpath.html) >> Thank you for your help but I already referred this >> >> With regards >> Madhurya >> >> >> On Mon, Oct 23, 2017 at 6:09 PM, Lorenzo Paulatto <[email protected]> >> wrote: >> >>> On 21/10/17 12:59, Madhurya Chandel wrote: >>> >>> Respected QE Users >>> >>> 1)I have a doubt that how to choose the number of K point for band >>> structure calculation using Xcysden K path selection? >>> >>> >>> Hello, >>> >>> I also recommend trying the seekpath online tool >>> <http://materialscloud.org/tools/seekpath/input_structure/> >>> <http://materialscloud.org/tools/seekpath/input_structure/>, it is a >>> bit easier than xcrysden to use for this task, as it also suggests a >>> possible choice of path. The number of points is free, but you have to take >>> it large enough that the bands look smooth and not jagged. Also the >>> continuity analysis done by bands.x may not work if too few points are >>> present. Note that if you use the tpiba_b or crystal_b format for the >>> points, you only need to specify the path high-symmetry turning points, and >>> the number of k-points in between (check the manual) >>> >>> 2) while doing the band structure calculation how to chose Fermi energy >>> (= eV), deltaE and reference energy? Do these values affect the band >>> structure plot? >>> >>> >>> They do not, it is just a rigid shift. It is customary to shift the >>> bands so that the Fermi energy is at zero. Of course, if your material is >>> an insulator there is not Fermi energy, if you have empty bands you can >>> take it in the middle of the gap (average of highest occupied and lowest >>> unoccupied energy levels). All these values are printed at the end of any >>> SCF and NSCF (not BANDS) calculation, check the output file. >>> >>> hope this helps >>> >>> >>> Thanking you >>> >>> With regards >>> >>> *Madhurya Chandel* >>> >>> *Research Scholar * >>> >>> *Department of Chemistry * >>> >>> *BITS PILANI, GOA campus * >>> >>> *+91-7507546773 <+91%2075075%2046773>* >>> >>> >>> _______________________________________________ >>> Pw_forum mailing >>> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> -- >>> Lorenzo Paulatto - Paris >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> >> *Madhurya Chandel* >> >> *Research Scholar * >> >> *Department of Chemistry * >> >> *BITS PILANI, GOA campus* >> >> *+91-7507546773 <+91%2075075%2046773>* >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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