Programs =================== .. _cluster: cluster ------------------- Find and enumerate symmetry-equivalent clusters for cluster expansion [CE1]_ [CE2]_. * Input file * :ref:`cluster.ini`, :ref:`poscar.in` * Output files * cluster.out .. [CE1] J.M. Sanchez et. al., Physica A 128, 334-350 (1984). .. [CE2] A. van de Walle and M. Asta, Modelling Simul. Mater. Sci. Eng. 10, 521-538 (2002). .. _getconf: getconf ------------------- Calculate total energy or correlation functions of poscar.spin. * Input file * :ref:`getconf.ini`, :ref:`poscar.spin`, cluster.out, :ref:`ecicar` * Output file * Total energy, compositions and correlation functions. .. _metropolis: metropolis ------------------- Calculate internal energy via Metropolis algorithm. * Input file * :ref:`metropolis.ini`, :ref:`poscar.spin`, cluster.out , :ref:`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 ... .. _wang-landau: wang-landau ------------------- Calculate microcanonical entropy via Wang-Landau algorithm [WL1]_ [WL2]_ * Input file * :ref:`wang-landau.ini`, :ref:`poscar.spin`, cluster.out, :ref:`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] F. G. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001). .. [WL2] F. G. Wang and D. P. Landau, Phys. Rev. E 64, 056101 (2001). .. _directZ: directZ ------------------- Calculate parition functions directly [CZ2007]_ * Input file * :ref:`directZ.ini`, :ref:`poscar.spin`, cluster.out, :ref:`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).