tiphirr7in

蒙特卡罗模拟

buco.tliu0            ! comment file to be produced
buco.cliu0            ! input configuration unformatted file
buco.cliu0            ! output configuration unformatted file
65536   0   1         ! Total nbr of B atoms, sometimes coded cf vcnfini.f
1                     ! Number of vacancy : has to be one
0.09                  ! Temperature in eV
2                     ! Number of interaction shells
-0.16                 ! Ordering energies for each shell
0.064
-4.50     -3.90       ! Pure A and B cohesive energies
1.50       1.30       ! Pure A and B vacancy formation energies
1.0e+14    .80        ! Attempt frequency and migration energy for vacancy
1                     ! Number of loops in each independent run
10000                 ! Number of vacancy jumps per loop
100                   ! Ballistic diffusion (= frequency if only 1st nn)
1.                    ! relocation length 
1    ! if 0, exponential dacay ; if 1, random walk ; else for chemical reaction 
0                     ! Initial time (if non-0 starts from read value)
1                     ! How many different runs ( max = 10 )
99359                 ! Random number generator seed for first run