Neelam Yedukondalu

Dear Jerry, Sorry for the delay in response. I have done this in 2019 and I have no access to these files now and I have not been using elk for a long time. On Tue, Apr 23, 2024 at 9:16 AM Jerry Li jerryxinjie@users.sourceforge.net wrote: Hello Neelam, Have you solved the "Warning(phonon): failed to reach self-consistency after 200 loops" problem yet? I also run across the same warning in task : 205. I really appreciate it if you can share your successful input in case you figured it out. My elk.in...

Dear Prof. Kay and elk experts, I am trying to compute phonon dispersion for DyH3 system using ELK (structure obtained from VASP at 40 GPa). I have done some simple tests for binary compounds using supercell as well as DFPT approach in ELK and are successful. But when it comes to DyH3 system, the calculation end up with the following warning either with supercell or DFPT approach Info(phonon): working on DYN_Q0000_0000_0000_S01_A001_P1.OUT Info(phonon): working on DYN_Q0102_0000_0000_S01_A001_P1.OUT...

Dear Prof. Kay and elk experts, I am trying to compute phonon dispersion for DyH3 system using ELK (structure obtained from VASP at 40 GPa). I have done some simple tests for binary compounds using supercell as well as DFPT approach in ELK and are successful. But when it comes to DyH3 system, the calculation end up with the following warning either with supercell or DFPT approach Info(phonon): working on DYN_Q0000_0000_0000_S01_A001_P1.OUT Info(phonon): working on DYN_Q0102_0000_0000_S01_A001_P1.OUT...