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Pedram Tavazohi edited section_Single_Rnu__.tex
almost 8 years ago
Commit id: 32207628d4f8390b6fa1f781a3086162038f5358
deletions | additions
diff --git a/section_Single_Rnu__.tex b/section_Single_Rnu__.tex
index 3e1eb35..88de590 100644
--- a/section_Single_Rnu__.tex
+++ b/section_Single_Rnu__.tex
...
\section{Single
Rnu} Run}
\begin{section}
Inorder to make FIREBALL to run a MDET simulation, one has to have the flag "imdet = 1" in the fireball.in. The following is the fireball.in used for azobenzene molecule.
\end{section}
\subsection{fireball.in}
&option
basisfile=input.bas
iensemble = 3
iquench = 0
nstepi = 1
nstepf = 4000
iqout = 1
icluster = 1
dt = 0.25
T_initial = 300.0
rescal = 1.00
tempfe = 300
sigmatol = 1.00E-05
imdet = 1
nddt = 100
&end
&output
iwrtxyz = 1
iwrtpop = 1
iwrtvel = 0
iwrteigen = 0
iwrtefermi = 1
iwrtfpieces = 0
&end