Hi, user of vasp .
Anybody have a POSCAR for FCC Cerium that they could share with me? I want to get the 14 atoms coordinate in the faced-centered cubic Cerium。I got the 14 atoms coordinate of FCC Al by this website http://cst-www.nrl.navy.mil/lattice/struk.xmol/a1.pos . But I make use of this coordinate to calculation the energy . the calculation is error! This error is
“VERY BAD NEWS! internal error in subroutine LATTYP: Cellvolume is zero ! -3
The distance between some ions is very small please check the nearest neigbor list in the OUTCAR file I HOPE YOU KNOW, WHAT YOU ARE DOING .
I do not completely this reason ! why ? Who can teach me making the poscar of vasp ? I will be appreciated to him or her!
This POSCAR of 14 atoms :
Fcc- Cerium:
5.16
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
14
Cartesian
1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.00000000
1.00000000 1.00000000 0.00000000
0.50000000 0.00000000 0.50000000
1.00000000 0.50000000 0.50000000
1.00000000 0.00000000 1.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 1.00000000 0.50000000
0.00000000 0.00000000 1.00000000
0.50000000 0.50000000 1.00000000
1.00000000 1.00000000 1.00000000
0.00000000 1.00000000 1.00000000
.
Thank you very much!
wang xiangjian
POSCAR for FCC Cerium
Moderators: Global Moderator, Moderator
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vasp2010
- Newbie
- Posts: 7
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POSCAR for FCC Cerium
Last edited by vasp2010 on Mon Feb 28, 2011 1:38 pm, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: POSCAR for FCC Cerium
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP