Author Topic: start mos without define  (Read 2278 times)

tmartin

  • Newbie
  • *
  • Posts: 3
  • Karma: +0/-0
start mos without define
« on: September 23, 2014, 01:11:09 pm »
I have a bunch of jobs, where the DFT single point calculations don't converge. These jobs are part of a PES and the starting mos originate from the global minimum, but seem to be a poor guess for geometries too different. After redoing all the define input, the calculations converge. Now I search for a method to batch all this.

Since piping input into define is a pain in the ass (sometimes it produces segmentation faults without throwing an error), is it possible to generate start mos without using define?
« Last Edit: September 23, 2014, 01:54:06 pm by tmartin »

Arnim

  • Developers
  • Sr. Member
  • *
  • Posts: 223
  • Karma: +0/-0
Re: start mos without define
« Reply #1 on: September 23, 2014, 02:08:00 pm »
Hi,

you can run 'hcore' to start from a Hamilton core guess. It might take longer to converge, though.

Cheers,

Arnim