step 1: (form liquid)
runs/si_au
        L12-au3si-6x6x6.cn

        (randomposition, 0.03 expansion) 
        -> L12-au3si-6x6x6-rand-rlx1000-exp03.cn

DOUBLE_T = 1  initvelocity
        
  script file             job name        dirname               final T
  -----------------------------------------------------------------------
  si_au_md_T0600.script   md_T0600_a      runs/si_au_md_T0600   700
* si_au_md_T0700.script   md_T0700        runs/si_au_md_T0700   800
  si_au_md_T0800.script   md_T0800        runs/si_au_md_T0800   900
  si_au_md_T1000.script   md_T1000        runs/si_au_md_T1000   1100


----
step 2: (quench to different temperatures)
runs/si_au_md_T0800/inter0060.cn

-> runs/si_au/L12-au3si-6x6x6-T1600-1.cn

   Data for T = 1600 run
        D_Si = 5.15  D_Au = 10.48  (arbitrary units, frames 30-62)


   script file
   -----------------------------
   si_au_md_quench.script

 scale velocity by 0.95 every 1e5 steps (10 ps)  ( Dt = 0.1 fs )

 output file saved in si_au_md_quench_2/  and  si_au_md_quench_3/

->
                T (K)   p (GPa)  D_Si            D_Au  (m^2/s)
 ---------------------------------------------------------------
 T1600.cn       1600            4.91e-9         6.77e-9 (??)
 --------
 T0700.cn       731     -1.24   5.67e-11        7.42e-11
 T0610.cn       641     -1.33   5.62e-11        7.46e-11
 T0540.cn       562     -1.31   2.90e-11        4.39e-11


----
step 3: (adjust/shink cell to zero pressure)
runs/si_au_md_quench_3/T0610.cn

   script file
   -----------------------------
   si_au_md_resize.script

#with Nose-Hoover to stablize temperature (maximum iteration exceeded?)

no adjustment (P = -1.33 GPa)
shrink 0.001  (P = ????? GPa)
shrink 0.002  (P = ????? GPa)









































--------------------(doesn't work)----------------------------------
si_au_rand_T0500.script -> inter0045.cn 
                        -> L12-au3-si-6x6x6-T0600-1.cn (without velocity)

input for si_au_md_T0600.script

----
si_au_rand_T0600.script -> inter0045.cn 
                        -> L12-au3-si-6x6x6-T0700-1.cn (without velocity)

input for si_au_md_T0700.script

----
si_au_rand_T0700.script -> inter0045.cn 
                        -> L12-au3-si-6x6x6-T0800-1.cn (without velocity)

input for si_au_md_T0800.script

----
si_au_rand_T0800.script -> inter0045.cn 
                        -> L12-au3-si-6x6x6-T1000-1.cn (without velocity)

input for si_au_md_T1000.script



