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 step 1 as you can see in the output. Thank you.
Oleksandr Voznyy <[EMAIL PROTECTED]> wrote: > 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 eigenvalues for total DOS but > I don't seem to find any option to compute > the projected DOS in the user manual Use the %block ProjectedDensityOfStates It will create DOS and PDOS files. PDOS is computed based on the population analysis of the atomic orbitals (more correctly, on each zeta) that you specify (i.e. DZ, DZP, etc.)
nose.tar.gz
Description: 4159013269-nose.tar.gz
