3. Programs

3.1. cluster

Find and enumerate symmetry-equivalent clusters for cluster expansion [CE1] [CE2].

• Input file
  • cluster.ini, poscar.in
• Output files
  • cluster.out

[CE1]

J.M. Sanchez et. al., Physica A 128, 334-350 (1984).

[CE2]

van de Walle and M. Asta, Modelling Simul. Mater. Sci. Eng. 10, 521-538 (2002).

3.2. getconf

Calculate total energy or correlation functions of poscar.spin.

• Input file

  • getconf.ini, poscar.spin, cluster.out, ecicar

• Output file

  • Total energy, compositions and correlation functions.

3.3. metropolis

Calculate internal energy via Metropolis algorithm.

• Input file

  • metropolis.ini, poscar.spin, cluster.out , ecicar

• Output files

  • metropolis.out

    # Temperature Internal_energy Variance_of_internal_energy
    900.000000 -890.638532 0.012757
    800.000000 -890.658473 0.010480
    700.000000 -890.698000 0.008718
    600.000000 -890.703902 0.007955
    500.000000 -890.756423 0.008978
    400.000000 -890.800130 0.006220
    300.000000 -890.895127 0.007164
    200.000000 -891.040568 0.006781
    ...
    

3.4. wang-landau

Calculate microcanonical entropy via Wang-Landau algorithm [WL1] [WL2]

• Input file

  • wang-landau.ini, poscar.spin, cluster.out, ecicar

• Output files

  • out-wl*.dat

    # Index_of_bin Bin_low Bin_high Entropy Histogram
    0 -256.0000000000 -253.9921568627 32087.3484191895 9458.0000000000
    1 -253.9921568627 -251.9843137255 32092.8212432861 9427.0000000000
    2 -251.9843137255 -249.9764705882 32093.5523376465 9820.0000000000
    3 -249.9764705882 -247.9686274510 32097.6667175293 10686.0000000000
    4 -247.9686274510 -245.9607843137 32099.1176452637 9044.0000000000
    5 -245.9607843137 -243.9529411765 32102.2534332275 9965.0000000000
    6 -243.9529411765 -241.9450980392 32103.9153900146 10233.0000000000
    7 -241.9450980392 -239.9372549020 32106.5745849609 9918.0000000000
    8 -239.9372549020 -237.9294117647 32108.4700622559 10952.0000000000
    9 -237.9294117647 -235.9215686275 32110.8459320068 9683.0000000000
    10 -235.9215686275 -233.9137254902 32112.8449401855 11868.0000000000
    ...
    

  • macrostate.out

    # Index_of_bin Energy [spins]
    137 20 1 1 1 1 -1 1 -1 -1 -1 1 -1 1 -1 -1 -1 -1 -1 1 1 1 -1 -1 1 -1 1 1 -1 1 1 1 -1 1 1 1 1 -1 -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 1 1 1 -1 1 -1 -1 -1 -1 -1 1 1 -1 1 -1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 1 1 -1 -1 -1 -1 -1 1 1 1 -1 -1 1 1 -1 -1 -1 -1 1 1 -1 -1 -1 -1 1 -1 -1 -1 1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 -1 -1 1 -1 -1 -1 1 -1 -1 1 -1 1 -1 -1 -1 -1 1 1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 -1 1 -1 1 -1 1 1 -1 1 -1 1 1 -1 1 -1 -1 1 1 -1 1 -1 1 1 -1 -1 -1 1 -1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 -1 -1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 1 1 1 1 -1 1 1 -1 1 1 -1 -1 -1 -1 1 1 1 1 -1 1 1 -1 -1 -1 -1 1 1 1 1 1
    135 16 1 1 1 1 -1 1 -1 -1 -1 1 -1 1 -1 -1 -1 -1 -1 1 1 1 -1 -1 1 -1 1 1 -1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 1 1 1 -1 1 -1 -1 -1 -1 -1 1 1 -1 1 -1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 1 1 -1 -1 -1 -1 -1 1 1 1 -1 -1 1 1 -1 -1 -1 -1 1 1 -1 -1 -1 -1 1 -1 -1 -1 1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 -1 -1 1 -1 -1 -1 1 -1 -1 1 -1 1 -1 -1 -1 -1 1 1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 -1 1 -1 1 -1 1 1 -1 1 -1 1 1 -1 1 -1 -1 1 1 -1 1 -1 1 1 -1 -1 -1 1 -1 1 1 1 1 1 -1 1 -1 -1 1 -1 1 -1 -1 -1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 1 1 1 1 -1 1 1 -1 1 1 -1 -1 -1 -1 1 1 1 1 -1 1 1 -1 -1 -1 -1 1 1 1 1 1
    ...
    

  • poscar.latest

[WL1]

Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).

[WL2]

Wang and D. P. Landau, Phys. Rev. E 64, 056101 (2001).

3.5. directZ

Calculate parition functions directly [CZ2007]

• Input file

  • directZ.ini, poscar.spin, cluster.out, ecicar

• Output files

  • out-wl*.dat

    # Index_of_bin Bin_low(temperature) Bin_high(temperature) logarithm_of_Z Histogram
    0 -256.0000000000 -253.9921568627 32087.3484191895 9458.0000000000
    1 -253.9921568627 -251.9843137255 32092.8212432861 9427.0000000000
    2 -251.9843137255 -249.9764705882 32093.5523376465 9820.0000000000
    3 -249.9764705882 -247.9686274510 32097.6667175293 10686.0000000000
    4 -247.9686274510 -245.9607843137 32099.1176452637 9044.0000000000
    5 -245.9607843137 -243.9529411765 32102.2534332275 9965.0000000000
    6 -243.9529411765 -241.9450980392 32103.9153900146 10233.0000000000
    7 -241.9450980392 -239.9372549020 32106.5745849609 9918.0000000000
    8 -239.9372549020 -237.9294117647 32108.4700622559 10952.0000000000
    9 -237.9294117647 -235.9215686275 32110.8459320068 9683.0000000000
    10 -235.9215686275 -233.9137254902 32112.8449401855 11868.0000000000
    ...
    

  • macrostate.out, poscar.latest

[CZ2007]

Cheng Zhang and Jianpeng Ma, Phys. Rev. E 76, 036798 (2007).