fireballtg_file_formats
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
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fireballtg_file_formats [2009/11/01 11:10] 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 |
| 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 | * OPTIONS | ||
| * OUTPUTS | * OUTPUTS | ||
| * QUENCH | * QUENCH | ||
| * MESH | * MESH | ||
| - | * TDSE | + | * TDS |
| + | A detail list of variables of the each section follows bellow: | ||
| ====== SECTION: OPTIONS ====== | ====== SECTION: OPTIONS ====== | ||
| Line 49: | 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 100: | Line 104: | ||
| g0(1:3) = 0.0d0 | g0(1:3) = 0.0d0 | ||
| - | ====== SECTION: TDSE ====== | + | ====== SECTION: TDS ====== |
| netime = 1000 ! no. of electron time steps within one MD step | netime = 1000 ! no. of electron time steps within one MD step | ||
| Line 109: | Line 113: | ||
| np2es = -1 | np2es = -1 | ||
| isp2es = .false. | isp2es = .false. | ||
| - | |||
fireballtg_file_formats.txt · Last modified: 2018/03/08 15:40 (external edit)
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