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README
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README
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This program works as a Monte Carlo spin crossover simulation in
Ising model aproximation. It generates output file with 3 columns -
temperature, energy and magnetization. Programs like gnuplot can be
used to make graphs.
***Building
Use build script compile.sh to compile with Intel Fortran Compiler,
or gfortran_compile.sh to compile with GNU Fortran:
"chmod +x compile.sh && ./compile.sh"
***Running
First set your input according to the input structure below in file in.2d.
Then simply run compiled file:
"./a.out"
*****INPUT STRUCTURE is 4 LINES
1 30 1 0.00 ! Lattice, L, J, delta, r
100 150 100 ! T_initial, T_final, TSTEPS
300 1089561 ! ntimes, iseed for RNG
2 ! q; q=1 one-way, q=2 up-down
LINE 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 1: MC code works for LATTICE=
1= square
2= triangular
3= rhombohedral
LINE 1: Box Size L=
5 = repeated 5 sites per direction
10= repeated 10 sites per direction
LINE 1: J= magnetitude and sign of nearest neighbor interaction
V = -1 FM Ising Model
V = +1 AFM Ising Model
LINE 1: delta= chemical potential difference
mu = 0 no external field (or 50% up and 50% dn)
LINE 1: r= effective degeneracy ratio
r = 2000
LINE 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 2 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 2: T_initial = starting temperature (CANNOT BE ZERO !!!!)
T_initial = 1 temperature in units of delta
LINE 2: T_final = final temperature (CANNOT BE ZERO !!!!)
T_final = 200 temperature in units of delta
LINE 2: TSTEPS = steps in temperature
TSTEPS = 10 (MUST BE INTEGER)
LINE 2 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 3 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 3: ntimes = Integer Number of sample for avg.
ntimes= 125 (e.g.)
LINE 3: iseed = directly change RNG seed to do multiple runs.
iseed= 1089561 (e.g.)
LINE 3 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
LINE 4: q = boolean integer to set the nature of simulation
q= 1 one-way MC SCO simulation
q= 2 temperature goes up and then down (or vice versa)
LINE 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
*****OUTPUT STRUCTURE
output
T, E/atom, Mag/atom
*** M. Blasko et al., 2022 ***