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DOS problem

Posted: Thu Mar 11, 2010 4:52 am
by zhu
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

Posted: Thu Mar 11, 2010 4:13 pm
by admin
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

DOS problem

Posted: Fri Mar 12, 2010 2:28 am
by zhu
I changed the RWIGS and eliminated the difference. Thank you.

DOS problem

Posted: Wed Mar 17, 2010 9:18 am
by Danny
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)