Dear all,
I calculated DOS with PAW POTCAR and set LORBIT=10. I found the sum of PDOS of all atoms was smaller than the DOS. What is wrong?
Thank you!
DOS problem
Moderators: Global Moderator, Moderator
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
DOS problem
this is not wrong (this issue has been discussed in the forum several times): the partial dos is calculated from the projected charges, integrated over spheres with r=RWIGS centered at the atoms' positions. as space is not filled up completely by the shperes, the sum of the partial DOS has to be smaller than the total DOS
Last edited by admin on Thu Mar 11, 2010 4:13 pm, edited 1 time in total.
-
zhu
DOS problem
I changed the RWIGS and eliminated the difference. Thank you.
Last edited by zhu on Fri Mar 12, 2010 2:28 am, edited 1 time in total.
-
Danny
- Full Member
- Posts: 201
- Joined: Thu Nov 02, 2006 4:35 pm
- License Nr.: 5-532
- Location: Ghent, Belgium
- Contact:
DOS problem
Please note that just increasing the RWIGS untill you have 100% is dangerous if you have different species of atoms (you will get signatures of the PDOS of atom A in the PDOS of atom B and vice versa)
Last edited by Danny on Wed Mar 17, 2010 9:18 am, edited 1 time in total.