Hi siesta-ers, I'm doing a slab calculation with In2Se3 - for now, I'm simply trying to optimize the lattice constant. When initializing the density matrix, I get the following error:
New_DM. Step: 1 Initializing Density Matrix... propor: ERROR: IMAX = 0 I tried to trace this error from the source code with limited success. The propor.F comments say that it "checks if two vectors are proportional." Does anyone have any experience with this error? I've attached my input.fdf (control file) and positions.fdf (contains atomic positions and basis) for convenience. Thanks in advance! Alex -- *Alexander J. Pak* Graduate Research Assistant - The Hwang Group Department of Chemical Engineering Cockrell School of Engineering The University of Texas at Austin 1 University Station, C0400 Austin, Texas 78712 CPE 4.422 | O: (512) 471-1839 M: (917) 637-0413 | [email protected] <[email protected]> <[email protected]>
INPUT.fdf
Description: application/vnd.fdf
POSITIONS.fdf
Description: application/vnd.fdf
