TwoAtomsSuppressing

CalphadXLII(San Sebatian)の間ずっとかかりっきりだったやつ.

initial.rb

2原子で解析解が得られなくて,初期化の段階でノイズを入れてみた時の結果.

[bob-no-MacBook-Pro:~/Desktop/FP-MD&MC/nvt_mc_sample_2] bob% ruby ./initial.rb
移動距離の上限を,原子間距離に対する比で入力してください.
0.001
"POSCAR"
Center position of the system:
   0.5000008052    0.4999787482    0.5000302538
"Al_POSCAR"
Total moments of the system:
  -0.0001971286   -0.0000522524    0.0002153593
24
35
15
["0.375142671", "0.624876075", "0.374905137"]
["0.624863058", "0.375082076", "0.875031316"]
["0.374927436", "0.374897875", "0.625100119"]
center:=Vector([   0.0000008052,  -0.0000212518,   0.0000302538]):
s_rxf:=Vector([  -0.0001971286,  -0.0000522524,   0.0002153593]):
p1:=Vector([   0.3751426710,   0.6248760750,   0.3749051370]):
p2:=Vector([   0.6248630580,   0.3750820760,   0.8750313160]):
p3:=Vector([   0.3749274360,   0.3748978750,   0.6251001190]):
dd:=Vector([  -0.0001751250,  -0.0001209693,   0.0000037596]):
Last modified:2016/07/19 12:42:29
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