Dear Wien2k and XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces.
After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- *P.V.SREENIVASA REDDY* *Research ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad*
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