QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hejun8035 on June 23, 2010, 13:23

Title: How can I calculate density of states (DOS) for a bulk system?
Post by: hejun8035 on June 23, 2010, 13:23

hello, everyone!
   
    Recently, I want to calculate DOS in a bulk system, but this can't obtain in VNL 2008.10.0.

How can I calculate density of states (DOS) for a bulk system?

   Thanks!

Title: Re: How can I calculate density of states (DOS) for a bulk system?
Post by: Anders Blom on June 23, 2010, 13:30

This function is implemented in ATK/VNL 10.8 which is available as a beta version right now.

There are also some advanced script solutions (http://quantumwise.com/forum/index.php?topic=59.msg276#msg276) that work in 2008.10, but they are much slower and more difficult to use.

Title: Re: How can I calculate density of states (DOS) for a bulk system?
Post by: hejun8035 on June 24, 2010, 07:31

Thanks!

   These topic are very useful for me, but there still some problems ask for help

   1、I can run the script and obtain the PNG file in windos system, but can' t run in Linux system. while running in Linux there is nothing result. why?(My Linux system is CentOS5.2.)

   2、The calculated DOS including too small data(the peak is too sharp), how can I get more precise.

Title: Re: How can I calculate density of states (DOS) for a bulk system?
Post by: zh on June 25, 2010, 02:13

For 2nd problem, you can export the calculated data of DOS and do a Gaussian broadening. Then the DOS curve can be very smooth.

Title: Re: How can I calculate density of states (DOS) for a bulk system?
Post by: hejun8035 on June 25, 2010, 04:36

Thanks!
 
    How to do a Gaussian broadening? whether delete the "#" in front of Gaussian broadening?