fireballtg_file_formats
Differences
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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fireballtg_file_formats [2009/11/01 11:05] admin |
fireballtg_file_formats [2018/03/08 15:40] (current) |
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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 |
| Begin of each section is defined by a line containing **''&NAMELIST''** and ended by a line containing a string **''&END''**. | Begin of each section is defined by a line containing **''&NAMELIST''** and ended by a line containing a string **''&END''**. | ||
| - | There is a list of sections: | + | 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 ====== | ====== SECTION: OPTIONS ====== | ||
| Line 44: | 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 52: | Line 61: | ||
| imdet = 0 | imdet = 0 | ||
| nddt = 1000 | nddt = 1000 | ||
| + | fdataLocation = './Fdata' | ||
| ====== SECTION: OUTPUTS ====== | ====== SECTION: OUTPUTS ====== | ||
| Line 95: | Line 105: | ||
| g0(1:3) = 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.1257069921.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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