How can I build the POSCAR for decimally compounds? I do NaCl structure easily but I want to build POSCAR for NdTe1.74
Do you have any idea for me ?
POSCAR for decimally compounds
Moderators: Global Moderator, Moderator
-
ymogulkoc
- Newbie
- Posts: 1
- Joined: Tue Aug 31, 2010 8:37 pm
POSCAR for decimally compounds
Last edited by ymogulkoc on Thu Sep 23, 2010 7:12 am, edited 1 time in total.
-
forsdan
- Sr. Member
- Posts: 339
- Joined: Mon Apr 24, 2006 9:07 am
- License Nr.: 173
- Location: Gothenburg, Sweden
POSCAR for decimally compounds
One suggestion is to use a sufficently large cell where the site fractions can be approximately be fulfilled and subsequently assume som periodic arrangement for the Nd and Te atoms.
However, if there is no support that the atoms are arranged in a periodic matter, you can naively perform calculations for several different "randomized" configurations to see if there is any energy gain. Still you need a sufficiently large supercell so that you can approximately fulfill the site fractions.
Otherwise the coherent potential approximation (CPA) and/or the KKR method could be worth looking up references on, in order to deal with even more random configurations.
Best regards,
/Dan
<span class='smallblacktext'>[ Edited Thu Sep 23 2010, 10:16AM ]</span>
However, if there is no support that the atoms are arranged in a periodic matter, you can naively perform calculations for several different "randomized" configurations to see if there is any energy gain. Still you need a sufficiently large supercell so that you can approximately fulfill the site fractions.
Otherwise the coherent potential approximation (CPA) and/or the KKR method could be worth looking up references on, in order to deal with even more random configurations.
Best regards,
/Dan
<span class='smallblacktext'>[ Edited Thu Sep 23 2010, 10:16AM ]</span>
Last edited by forsdan on Thu Sep 23, 2010 8:14 am, edited 1 time in total.