fireball
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fireball [2012/12/06 15:36] prokop |
fireball [2020/05/25 16:46] (current) dani [Tutorials] |
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| ===== Introduction ===== | ===== Introduction ===== | ||
| - | A project ''FireballTG'' is a branch version of a simulation package [[http://www.fireball-dft.org|Fireball]]. ''FireballTG'' provides several differences with respect to the original Fireball code. | + | A project ''FireballTG'' is a branch version of a simulation package [[http://www.fireball-dft.org|Fireball]]. ''FireballTG'' provides several differences with respect to the original Fireball code. It can be obtained from [[https://github.com/fireball-QMD/progs/]]. |
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| order of orbitals | order of orbitals | ||
| * p-shell: y z x | * p-shell: y z x | ||
| - | * D-shell: xy yz z<sup>2</sup> xz x<sup>2</sup>-y<sup>2</sup> | + | * d-shell: xy yz z<sup>2</sup> xz x<sup>2</sup>-y<sup>2</sup> |
| Line 43: | Line 43: | ||
| - Bulk: Si | - Bulk: Si | ||
| - [[bulk optimization | Lattice parameter optimization]] | - [[bulk optimization | Lattice parameter optimization]] | ||
| + | - [[Choice of the k-point mesh]] | ||
| - [[band structure | Bulk band structure]] | - [[band structure | Bulk band structure]] | ||
| - Surface: graphene | - Surface: graphene | ||
| Line 50: | Line 51: | ||
| - [[Si111: surface relaxation|Structure optimization]] | - [[Si111: surface relaxation|Structure optimization]] | ||
| - [[Si111: surface electronic structure| Band structure]] | - [[Si111: surface electronic structure| Band structure]] | ||
| + | - Surface: Cu(111)-(1x1) | ||
| + | - [[Cu bulk structure optimization]] | ||
| + | - [[Cu 111 surface and k-points sampling]] | ||
| - Others | - Others | ||
| - [[Calculate real-space electronic density]] | - [[Calculate real-space electronic density]] | ||
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| - [[TDSE]] | - [[TDSE]] | ||
| - [[SCF mixing]] | - [[SCF mixing]] | ||
| - | - [[FIRE, BFGS minimization]] | + | - [[BFGS minimization]] |
| + | - [[FIRE minimization]] | ||
| - [[Smeagol Usage]] | - [[Smeagol Usage]] | ||
| - [[Constrain DFT]] | - [[Constrain DFT]] | ||
| - [[Calculate U-function]] | - [[Calculate U-function]] | ||
| + | - [[Calculate e-ph coupling]] | ||
| + | - [[MDET]] | ||
| + | - Development ( Not in official version ) | ||
| + | - [[Absorbtion spectra by Fermi golden Rule]] | ||
| + | - [[Band structure of nanocrystals]] | ||
| + | - [[Number of accessible atoms for electronic state]] | ||
| + | - Development Fireball & Amber | ||
| + | - [[Fireball 20.05 & AmberTools 20]] | ||
| + | - [[Fireball 19.11 & AmberTools 18]] | ||
| + | - [[Fireball 18.02 & AmberTools 17]] | ||
| ===== Results ===== | ===== Results ===== | ||
fireball.1354804606.txt.gz · Last modified: 2012/12/06 15:36 (external edit)
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