My Community

I am a new vasp user and may be this is a too trivial thing to ask but I have been struggling to find a good database to look up basis vector coordinates of atoms in indium oxide. Could any of you please suggest something.

I have a POSCAR file and I am not able to troubleshoot which coordinated I have put it wrong. Any freely available visualization tool which takes POSCAR file as input would also be great.

THanks in advance.

The information of crystal structure can be found at: http://rruff.geo.arizona.edu/AMS/amcsd
Then, you can transfer the structure information to crystal vector and atom's position by the utility, spacegroup, in ELK code (an open-source FP-LAPW software).

Even though I do not know how to use VASP, I think still one can use this structure information in any DFT software.
the input file for spacegroup utility:

'I213'
19.124027004 19.124027004 19.124027004 !in Bohr (0.529177249 Angstrom)
90.0 90.0 90.0
1 1 1
.true. !Find the primitive cell to enhance calculation
2
'In'
3
0.25 0.25 0.25
0.021 0.0 0.25
0.542 0.0 0.25
'O'
2
0.125 0.135 0.395
0.1 0.358 0.373

Then the vector and atomic postitions information is:

! Atomic positions generated by spacegroup version?1.2.00
! Hermann-Mauguin symbol : I213
! Hall symbol : I 2b 2c 3
! Schoenflies symbol : T^5
! space group number : 199
! lattice constants (a,b,c) : 19.12402700 19.12402700 19.12402700
! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 90.00000000
! number of conventional unit cells : 1 1 1
! reduction to primitive cell : T
! Wyckoff positions :
! species : 1, In
! 0.2500000000 0.2500000000 0.2500000000
! 0.2100000000E-01 0.000000000 0.2500000000
! 0.5420000000 0.000000000 0.2500000000
! species : 2, O
! 0.1250000000 0.1350000000 0.3950000000
! 0.1000000000 0.3580000000 0.3730000000

avec : Unit is in Bohr
9.562013502 9.562013502 9.562013502
9.562013502 9.562013502 -9.562013502
9.562013502 -9.562013502 9.562013502

atoms
2 : nspecies
'In.in' : spfname
16 : natoms; atpos below
0.50000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.00000000
0.25000000 0.77100000 0.02100000
0.75000000 0.72900000 0.47900000
0.02100000 0.25000000 0.22900000
0.47900000 0.75000000 0.27100000
0.27100000 0.97900000 0.75000000
0.22900000 0.52100000 0.25000000
0.25000000 0.29200000 0.54200000
0.75000000 0.20800000 0.95800000
0.54200000 0.25000000 0.70800000
0.95800000 0.75000000 0.79200000
0.79200000 0.45800000 0.75000000
0.70800000 0.04200000 0.25000000
0.79200000 0.45800000 0.75000000
0.70800000 0.04200000 0.25000000
'O.in' : spfname
24 : natoms; atposl below
0.53000000 0.73000000 0.99000000
0.76000000 0.48000000 0.51000000
0.97000000 0.02000000 0.26000000
0.74000000 0.77000000 0.24000000
0.26000000 0.26000000 0.27000000
0.24000000 0.03000000 0.52000000
0.99000000 0.24000000 0.98000000
0.51000000 0.47000000 0.23000000
0.52000000 0.01000000 0.74000000
0.27000000 0.49000000 0.97000000
0.23000000 0.74000000 0.76000000
0.98000000 0.76000000 0.53000000
0.73100000 0.72700000 0.74200000
0.51500000 0.52700000 0.75800000
0.76900000 0.97300000 0.45800000
0.98500000 0.77300000 0.04200000
0.45800000 0.01500000 0.27300000
0.04200000 0.23100000 0.47300000
0.74200000 0.48500000 0.02700000
0.04200000 0.23100000 0.47300000
0.74200000 0.48500000 0.02700000
0.75800000 0.26900000 0.22700000
0.47300000 0.25800000 0.98500000
0.27300000 0.24200000 0.76900000
0.22700000 0.54200000 0.51500000
0.02700000 0.95800000 0.73100000

Totally, 40 atoms.


<span class='smallblacktext'>[ Edited Sat Sep 17 2011, 12:05PM ]</span>

Hi, If you like you can post your POSCAR file here,

I myself use VMD as to visualize VASP files.

Cheers

Thank you so much for this information. I really appreciate it.