fireballtg_file_formats
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fireballtg_file_formats [2009/11/01 10:59] admin |
fireballtg_file_formats [2011/02/18 13:13] 127.0.0.1 external edit |
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| - | Here you can find a list of parameters defined in ''//fireball.in//'' file and their default settings | + | Here you can find a list of parameters defined in **//fireball.in//** file and their default settings |
| - | ====== SECTION: OPTIONS ====== | + | Begin of each section is defined by a line containing **''&NAMELIST''** and ended by a line containing a string **''&END''**. |
| + | If more than one section with the same name is defined only the first listed instance is considered. | ||
| + | List of the active sections: | ||
| + | * OPTIONS | ||
| + | * OUTPUTS | ||
| + | * QUENCH | ||
| + | * MESH | ||
| + | * TDS | ||
| + | |||
| + | A detail list of variables of the each section follows bellow: | ||
| + | ====== SECTION: OPTIONS ====== | ||
| iharris = 0 | iharris = 0 | ||
| Line 41: | Line 51: | ||
| max_scf_iterations = 200 | max_scf_iterations = 200 | ||
| bmix = 0.04d0 | bmix = 0.04d0 | ||
| + | ialgmix = 1 | ||
| sigmatol = 1.0E-8 | sigmatol = 1.0E-8 | ||
| tempfe = 100.0d0 | tempfe = 100.0d0 | ||
| + | rescal = 1.0 | ||
| itdse = 0 | itdse = 0 | ||
| ibias = 0 | ibias = 0 | ||
| Line 50: | Line 62: | ||
| nddt = 1000 | nddt = 1000 | ||
| - | ====== SECTION: OUTPUTS ====== | + | ====== SECTION: OUTPUTS ====== |
| iwrtcdcoefs = 0 | iwrtcdcoefs = 0 | ||
| iwrtcharges = 0 | iwrtcharges = 0 | ||
| Line 75: | Line 87: | ||
| iwrtqt = 0 | iwrtqt = 0 | ||
| - | ====== SECTION: QUENCH ====== | + | ====== SECTION: QUENCH ====== |
| energytol = 0.0001 [eV] | energytol = 0.0001 [eV] | ||
| Line 82: | Line 94: | ||
| taurelax = 50.0 | taurelax = 50.0 | ||
| - | ====== SECTION: MESH ====== | + | ====== SECTION: MESH ====== |
| Ecut = 100.0d0 | Ecut = 100.0d0 | ||
| Line 90: | Line 102: | ||
| ewfewin_max = 10.0d0 | ewfewin_max = 10.0d0 | ||
| ifixg0 = 0 | ifixg0 = 0 | ||
| - | g0 (:) = 0.0d0 | + | g0(1:3) = 0.0d0 |
| + | ====== SECTION: TDS ====== | ||
| + | netime = 1000 ! no. of electron time steps within one MD step | ||
| + | nexcite = 0 ! no. of excitations | ||
| + | idelec = 0 | ||
| + | hoccup = 0.0d0 | ||
| + | eband = 0 | ||
| + | np2es = -1 | ||
| + | isp2es = .false. | ||
fireballtg_file_formats.txt · Last modified: 2018/03/08 15:40 (external edit)
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