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fireballtg_file_formats [2009/11/01 11:10] 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 | * 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 57: | Line 61: | ||
imdet = 0 | imdet = 0 | ||
nddt = 1000 | nddt = 1000 | ||
+ | fdataLocation = './Fdata' | ||
====== SECTION: OUTPUTS ====== | ====== SECTION: OUTPUTS ====== | ||
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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 114: | ||
np2es = -1 | np2es = -1 | ||
isp2es = .false. | isp2es = .false. | ||
- |