Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of...
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Transcript of Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of...
![Page 1: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/1.jpg)
Recap on Basis Sets
Pablo OrdejonICMAB-CSIC
![Page 2: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/2.jpg)
Basis Sets in SIESTA
• Generated from the solution of the FREE ATOM (with the pseudopotential)
• Finite range: (r) = 0 for rrc (boundary condition)
• Energy shift by confinement: shorter rc means higher energy E
![Page 3: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/3.jpg)
Single- (SZ)and
First- in MZ bases
![Page 4: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/4.jpg)
Shape of the orbitals: rc
O 2s orbital
rc = 3 a.u.
E = 500 meV
rc = 4.5 a.u.
E = 10 meV
![Page 5: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/5.jpg)
Shape of the orbitals: rc
Fe 3d orbital
Fe 4s orbital
rc = 6 a.u.
E = 400 meV
rc = 10 a.u.
E = 5 meV
![Page 6: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/6.jpg)
Energy vs. rc - Molecules
H2O
![Page 7: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/7.jpg)
Energy vs. rc - Solids
Bulk Fe
![Page 8: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/8.jpg)
Second- in DZ bases
![Page 9: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/9.jpg)
Split Valence
Gaussians
SZ
DZ
![Page 10: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/10.jpg)
Split Valence
SIESTA
SZ
DZ
![Page 11: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/11.jpg)
Shape of the orbitals: DZ
O 2s orbital
E = 10 meV
SplitNorm 0.15
![Page 12: Recap on Basis Sets Pablo Ordejon ICMAB-CSIC. Basis Sets in SIESTA Generated from the solution of the FREE ATOM (with the pseudopotential) Finite range:](https://reader035.fdocuments.us/reader035/viewer/2022062304/56649cdc5503460f949a6f4c/html5/thumbnails/12.jpg)
Shape of the orbitals: DZ
O 2s orbital
E = 500 meV
SplitNorm 0.15