koppolu mahendra

Thank You Kay...I could compile Elk with libwannier.

Dear Elk Users, I am facing trouble in compiling elk with wannier90. I have followed the regular procedure to compile elk. I could add libxc but with libwannier.a, I could not compile. The following is the error ... /usr/bin/ld: libwannier.a(overlap.o): in function __w90_overlap_MOD_overlap_project_gamma': overlap.F90:(.text+0x3d3): undefined reference todgesvd_' /usr/bin/ld: libwannier.a(overlap.o): in function __w90_overlap_MOD_overlap_read': overlap.F90:(.text+0x3a37): undefined reference todspev_'...

Dear Elk Users, I am planning to calculate the thermo-electric(TE) properties after finding the ground-state using Elk code. For converging TE results, the Eigen values has to be calculated on dense k-grid. In one of the article (https://doi.org/10.1016/j.jallcom.2018.11.141) authors have calculated the ground state using 8x8x8 k-points and for TE calculation the it has been increased to 76x76x76 k-points. In the usual way task '0' --gound state and 20 for band structure... Is there any method in...

Dear Elk Users, I am planning to calculate the thermo-electric(TE) properties after finding the ground-state using Elk code. For converging TE results, the Eigen values has to be calculated on dense k-grid. In one of the article (https://doi.org/10.1016/j.jallcom.2018.11.141) authors have calculated the ground state using 8x8x8 k-points and for TE calculation the it has been increased to 76x76x76 k-points. In the usual way task '0' --gound state and 20 for band structure... Is there any method in...