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fireball [2012/11/15 15:20]
vlada
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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 [[Fireball.in]] [[Fireball.in]]
 +
 +[[FireballTG File Formats]]
 +
 +
 +order of orbitals ​
 +     * p-shell: ​ y z x
 +     * d-shell: ​ xy yz z<​sup>​2</​sup>​ xz x<​sup>​2</​sup>​-y<​sup>​2</​sup>​
  
  
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    - 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
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      - [[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.1352989227.txt.gz · Last modified: 2012/11/15 15:20 (external edit)