Re: [SIESTA-L] Nose MD

Hello, thank you for reply. Attached is the file nose.tar.gz containing the input files (md.fdf C.psf Si.psf) and the output file (md.out). The input is a 1000 atom SiC crystal that I want to melt. TEMP = 500, 700 K works but if I go above 1000 K the simulation hangs at MD

Re: [SIESTA-L] Nose MD

I am trying to run a constant temperature NOSE MD at 1500K. But each time, my job hangs at MD step 1. Can anyone help? Show your input and output files, otherwise it's hard to geuss where the error comes from. Also how is the atom projected DOS computed? The .EIG file contains the