Hong Tang

Dear ELK team, Could you please help em with this question? I posted it a while ago. Appreciate your help very much! Hong

Dear ELK team, Could you please help me with this question? I posted it already a while ago. Appreciate your help very much! Best, Hong

Dear ELK team, I just use ELK 10.8.1 for TDDFT calculation. I tried the Bulk LiF example. It worked. It seems to me the calculation is only for q=0 case, the optical case, the vertical excitation. I want to calculate EELS with different q, the non-zero momentum transfer cases. q is the difference of k between the valence state and the excited conducting state, Could you please let me know how to set the input for this kind of calculations in ELK? I couldn't find this information in the ELK manual....

Yes, thank you so much, Markus. libxc 7.0.0 worked for elk 10.8.1.

Dear ELK team, I am using ELK.10.8.1 to do a TDDFT calculation. For LSDA, my job can run smoothly and finish the Bootstrap kernel TDDFT calculation very quick 2-5 minutes on 1Node with 32 cores. However, when I use PBE, PBEsol, or r2SCAN (through Libxc.7.0.0, I find even for the ground state calculation "tasks =0", my job cannot converge even for over 17 hours. Please see my elk.in input below. Please also see my attached INFO.OUT file. You can see " RMS change in Kohn-Sham potential (target) Absolute...

I re paste my make.inc file: MAKE = make AR = ar Elk requires BLAS/LAPACK and fast Fourier transform (FFT) libraries. We recommend using optimised, mutithreaded BLAS/LAPACK libaries such as those provided by the Intel Math Kernel Library (MKL), OpenBLAS or BLIS. Elk can use either the Fastest Fourier Transform in the West (FFTW) or the MKL FFT. Both single and double precision versions of the FFT are needed. ------------------------------------------------------------------------------ Libraries...

Dear ELK team, I am compiling ELK 10.8.1 with libxc.6.2.1 and wanner90v2. I use Intel compilers. It seems that my libxc was installed correctly. but ELK install report errors, see below. I attached my install script for ELK and Libxc. Please check them. Note, without libxc, I can compile ELK seemly correctly and can run the test examples. The errors occur when compile ELK with libxc. Please help me to find the problem. I appreciate your help very much! Best. Hong my make.inc for ELK: MAKE = make...