Elio

Dear Lars, Thank you very much for your help and sorry for the delay in responding. I will consider both options and see what happens. Elio Federal University of Rondonia Porto Velho Brazil

Hello everyone. I am working with a structure with Th and I have realized that there are no "f" orbitals in the corresponding species file. Has anyone changed this file to incorporate the f-orbitals. If yes, is it possible to share? Thanks. Elio

Dear all, I have successfully compiled ELK on a Linux cluster by loading the following module: **module load intel/2019.4 and using the following make.inc file: MMAKE = make AR=ar SRC_MKL = mkl_stub.f90 SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 LIB_LIBXC = libxcf90.a libxc.a SRC_LIBXC = libxcf90.f90 libxcifc.f90 SRC_W90S = LIB_W90 = libwannier.a F90 = mpiifort F90_OPTS = -O3 -qopenmp -mkl=parallel -pg -xHost -init=snan,arrays -traceback F90_LIB = -liomp5 -lpthread -lm -ldl SRC_MKL = However, when...

Dear all, Sorry for the naive question I am about to ask. i just want to check. Is the radial distance outputted in the RHO1D.OUT and ELF1D.OUT files in Angstroms or Bohrs? Thank you in advamce Elio

Dear J. K. Thank you for the clarification. I will test this for some new systems I have and see how it goes. Regards

Dear all, I have reproduced the Nesting function of bulk fcc Nb. I have three questions regarding the result produced in the 'NESTING3D.OUT' file. 1) As I gathered, the first three columns are the x, y, and z coordinates of the q-vectors. Are these in crystal coordinates or in terms of 2pi/a, a being the lattice parameter. 2) What are the units of the 4th column. If I am not mstaken, it has to do with the electronic susceptibility. 3) How to interpret the values of N(q). From my humble information,...

Dear all, Just to let you know, I managed to compile Elk successfully.

Dear all, I am trying to compile the latest versio of the ELK code with following mak.inc file: MMAKE = make F90 = mpiifort F90_OPTS = -g -O3 -assume byterecl -traceback -qopenmp F77 = mpiifort F77_OPTS =-g -O3 -assume byterecl -traceback -qopenmp LIB_LIBXC = libxcf90.a libxc.a SRC_LIBXC = libxcf90.f90 libxcifc.f90 AR = ar SRC_MKL = mkl_stub.f90 LIB_LPK = lapack.a blas.a LIB_FFT= fftlib.a LIB_W90 = libwannier.a !SRC_FFT= but at the end of the compilation, I am getting the error: /home/users/eamouj78/Softwares/elk-9.2.12/src/gradzf.f90:35:...