Dear SIESTA users and developers,
I am learning SIESTA. My system is TiO2 anatase.
As the first step, I optimized the lattice constant of TiO2 anatase. My
input is 3.776A*3.776A*9.486A, the optimized is 3.7923A*3.7923A*9.8685A.
The parameter a is off about 0.4% while c is of by 4%. Would this result
acceptable? I have tested the convergence wrt Meshcutoff and MP grid.
I suspect the PSP generated is not optimized. Based on archived
mails(http://www.mail-archive.com/[email protected]/msg00370.html)
I built the GGA version of Ti and O PSPs uploaded by Javier Junquera.
Should I test these psfs and optimize the basis sets to get better
result? Here is the psf input and pao.basis I used. If so, any practical
suggestion? Thanks!
pg Oxygen
tm2 2.0
n=O c=pb
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 4.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
1.15 1.15 1.15 1.15
pg Titanium
tm2 2.0
Ti pbr
0.0 0.0 0.0 0.0 0.0 0.0
3 4
3 0 2.00 0.00
3 1 6.00 0.00
3 2 2.00 0.00
4 3 0.00 0.00
1.30 1.30 1.30 2.00 0.00 0.00
%block PAO.Basis
Ti 5 1.91
n=3 0 1 E 93.95 5.20
5.69946662616249
1.00000000000000
n=3 1 1 E 95.47 5.20
5.69941339465994
1.00000000000000
n=4 0 2 E 96.47 5.60
6.09996398975307 5.09944363262274
1.00000000000000 1.00000000000000
n=3 2 2 E 46.05 4.95
5.94327035784617 4.70009988294302
1.00000000000000 1.00000000000000
n=4 1 1 E 0.50 1.77
3.05365979938936
1.00000000000000
O 3 0.09
n=2 0 2 E 24.13 2.59
4.601 2.082
1.000 1.000
n=2 1 2 E 47.15 2.61
5.813 2.127
1.000 1.000
n=3 2 1 E 41.49 4.31
7.798
1.000
%endblock PAO.Basis
Charles Chen
--
NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR
NMR Dr. Qiang "Charles" Chen NMR
NMR Department of Physics and Astronomy NMR
NMR University of North Carolina NMR
NMR Phillips Hall, CB#3255 NMR
NMR Chapel Hill, NC 27599-3255 NMR
NMR Tel: 919-962-1571 (O) NMR
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