ATAT 蒙特卡洛与应变命令
emc2、memc2、phb、mcdroplast、csfit、gencs和apb的完整选项。
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emc2、memc2、phb、mcdroplast、csfit、gencs和apb的完整选项。 每条列出用途、输入输出、调用格式和使用条件；展开参数表可查看 ATAT 3.52 的原始英文选项与默认值。
[int] 表示整数，[real] 表示实数，[string] 表示文件名或文本；同名参数在不同命令中的含义可能不同。调用前应准备对应输入文件。
蒙特卡洛、应变和缺陷热力学#
emc2#
对二元簇展开进行正则或半巨正则 Monte Carlo。
输入与结果： lat.in、clusters.out、eci.out、gs_str.out，可选 teci.out → mc.out、快照。
调用格式：
emc2 -gs=1 -T0=100 -T1=1400 -dT=100 -mu0=0 -er=12 -eq=300 -n=2000 -keV
-cm 固定组分；-x 是 [-1,1] 的自旋浓度；-abs 改变化学势输入约定；-g2c 变换输出热力学量。默认无量纲化学势与绝对化学势不是同一数值。详细列含义见正文。
展开本命令的完整参数表
Eazy Monte Carlo Code 3.52, by Axel van de Walle
-h Help (Default: Off)
-mu0=[real] initial chemical potential (Default: Off)
-T0=[real] initial temperature (Default: Off)
-mu1=[real] final chemical potential (Default: Off)
-T1=[real] final temperature (Default: Off)
-dmu=[real] chemical potential step (Default: Off)
-dT=[real] temperature step (Default: Off)
-db=[real] inverse temperature step (Default: Off)
-cm Set Canonical mode (Default: Off)
-x=[real] Set concentration (Default: Off)
-abs take chemical potentials as absolute quantities (as in mc.out) (Default: Off)
-phi0=[real] initial (grand) canonical potential (Default: Off)
-er=[real] set the system size so that a sphere of that radius must fit inside the simulation cell (Default: 0)
-eq=[int] number of equilibration passes (Default: -1)
-n=[int] number of averaging passes (Default: -1)
-dx=[real] Target precision for the average concentration (optional, replaces -n and -eq) (Default: 0)
-aq=[int] Alternative quantity that must meet the tolerance specified by -dx. 0: energy, 1: concentration (default), 2: long-range order, 3- correlations
-gs=[int] which ground state to use as initial config (-gs=-1 to use random state, c=1/2) (Default: -2)
-innerT inner loop over T (Default: Off)
-tstat=[real] Critical value of the test for discontinuity (Default: 3)
-sigdig=[int] Number of significant digits printed (Default: 6)
-q Quiet (do not write to stdout) (Default: Off)
-o=[string] Output file (default: mc.out)
-oss=[string] Output snapshot file (default: mcsnapshot.out)
-opss=[string] Output periodic snapshot files (default: do not write)
-k=[real] Boltzman's constant (conversion factor from T to energy) (Default: 1)
-keV Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV (Default: Off)
-z=[real] Tolerance for finding symmetry operations (default: 1e-3)
-sd=[int] Seed for random number generation (default: use clock)
-dl Drop the last data point of each inner loop (after the phase transition occured) (Default: Off)
-g2c Convert output to canonical rather than grand-canonical quantities (Default: Off)
-is=[string] File name containing a user-specified initial configuration (replaces -gs) (Default: )
-ks=[string] Specify how k space ECI are calculated (e.g. -ks=cs). (Default: )
memc2#
对多组分簇展开进行 Monte Carlo。
输入与结果： 四类模型文件、control.in，可选 conccons.in/teci.out → mc.out、mcheader.out。
调用格式：
memc2 -gs=-1 -er=6 -eq=100 -n=500 -keV -il
control.in 指定温度和各物种化学势；-tp 可自适应精度，-aq 选被控制量；-il 包含扫描端点。以 mcheader.out 为本次结果列的准绳。
展开本命令的完整参数表
Multicomponent Eazy Monte Carlo Code 3.52, by Axel van de Walle
-h Help (Default: Off)
-er=[real] Set the system size so that a sphere of that radius must fit inside the simulation cell (Default: 0)
-cf=[string] Control file specifying the ranges of temperature and chem. pot. scanned (default: control.in)
-eq=[int] Number of equilibration passes (Default: -1)
-n=[int] Number of averaging passes (Default: -1)
-tp=[real] Target precision (optional, replaces -n and -eq) (Default: 0)
-aq=[int] Quantity that must meet the tolerance specified by -tp. 1: energy (default), 2: long-range order, 3-: point correlations
-gs=[int] which ground state to use as initial config (-gs=-1 to use random state) (Default: -2)
-k=[real] Boltzman's constant (conversion factor from T to energy) (Default: 1)
-keV Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV (Default: Off)
-g2c Convert output to canonical rather than grand-canonical quantities (Default: Off)
-phi0=[real] initial (grand) canonical potential (default: from mean field approx.)
-tstat=[real] Critical value of the test for discontinuity (Default: 3)
-mft=[real] Mean field threshold (if |lte-mf|<mft, use mf values instead of mc) (Default: -1)
-mftq=[int] Quantity that must meet the tolerance specified by -mft.0: phi (default) , 1: energy , 2: long-range order, 3-: concentrations
-sigdig=[int] Number of significant digits printed (Default: 6)
-q Quiet (do not write to stdout) (Default: Off)
-o=[string] Output file (default: mc.out)
-oss=[string] Output snapshot file (default: mcsnapshot.out)
-opss=[string] Output periodic snapshot files (default: do not write)
-sd=[int] Seed for random number generation (default: use clock)
-dl Drop the last data point of each inner loop (after the phase transition occured) (Default: Off)
-is=[string] File name containing a user-specified initial configuration (replaces -gs) (Default: )
-hf Shift all coordinates by half a grid point in scan (e.g. 2 steps in [0,1] give 0.25,0.75 instead of 0,0.5) (Default: Off)
-il Include last coordinate in scan (e.g. 3 steps in [0,1] gives 0,0.5,1 instead of 0,0.333,0.666) (Default: Off)
-ts=[string] Triangular scanning. Specify list of composition axes (e.g. -ts=1,2). (Default: )
-crf=[string] Select correlation functions (default: trigo)
-df=[int] Max distance between flips (in unit cells) in grand-canonical mode (Default: -1)
-mf=[int] Minimum number of flips in grand-canonical mode (experimental) (Default: 0)
-rw Use random walk algorithm (experimental) (Default: Off)
-fdT=[real] Temperature step for finite differences (Default: 0.01)
-fdmu=[real] Chemical potential step for finite differences (Default: 0.01)
-ks=[string] Specify how k space ECI are calculated (e.g. -ks=cs). (Default: )
phb#
随温度追踪指定两相的共存化学势与浓度。
输入与结果： 两相的模型文件及起始条件 → phb.out 的温度、化学势、两侧组分和能量量。
调用格式：
phb -gs1=0 -gs2=1 -dT=25 -er=8 -dx=0.02 -keV -o=phb.out
-d1/-d2 可让两相来自不同晶格目录；-dn 反向降温。相编号取 gs_str.out，-1 为无序相。接近相变或跟踪丢失时应调整步长/统计，不能把任意终止点当临界温度。
展开本命令的完整参数表
PHase Boundary 3.52, by Axel van de Walle
-h Help (Default: Off)
-mu=[real] initial chemical potential (Default: Off)
-T=[real] initial temperature (Default: Off)
-dmu=[real] chemical potential adjustment step (Default: Off)
-dT=[real] temperature step (Default: Off)
-mug=[real] Gap between the mu in phase 1 and mu in phase 2 (default: 0)
-ltep=[real] threshold free energy precision to use MC instead of LTE (in units of T) (default: always MC)
-er=[real] enclosed radius (Default: 0)
-gs1=[int] ground state for phase #1 (Default: -2)
-gs2=[int] ground state for phase #2 (Default: -2)
-is1=[string] File name containing a user-specified initial configuration (replaces -gs1) (Default: )
-is2=[string] File name containing a user-specified initial configuration (replaces -gs2) (Default: )
-d1=[string] directory for phase #1 (default: current dir)
-d2=[string] directory for phase #2 (default: current dir)
-lro print long range order parameter (Default: Off)
-tstat=[real] Critical value of the test for discontinuity (Default: 3)
-smax=[real] Maximum step (experimental feature) (Default: 1e+50)
-sigdig=[int] Number of significant digits printed (Default: 6)
-q Quiet (do not write to stdout) (Default: Off)
-o=[string] Output file (default: mc.out)
-k=[real] Boltzman's constant (conversion factor from T to energy) (Default: 1)
-keV Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in eV (Default: Off)
-sd=[int] Seed for random number generation (default: use clock)
-dn Go down in temperature (Default: Off)
-dx=[real] Concentration Precision (Default: 0)
-ks=[string] Specify how k space ECI are calculated (e.g. -ks=cs). (Default: )
mcdroplast#
去掉 MC 每段扫描末尾的一个数据点。
输入与结果： 标准输入的 MC 表格，空行分段 → 处理后的表格。
调用格式：
mcdroplast < mc.out > trimmed.out
用于剔除已跨越相变的末点，与 emc2 -dl 相关。只在确认末点不属于目标相分支时使用，原始文件应保留。
csfit#
拟合二元立方体系的相干应变贡献。
输入与结果： lat.in、纯端元 str_relax.out、dir.in；生成结构能量 → cs.in、cs.log。
调用格式：
csfit -np=5 -nl=5 -ml=0.15 -nc=21 -t=1
至少需要足够的独立晶向；更改应变网格参数应换目录。计算生成结构的能量后程序才继续。得到的应变项可接入 -p=cs/-ks=cs，先排查重复计数。
展开本命令的完整参数表
Constituent Strain FITter 3.52, by Axel van de Walle
-h Display more help (Default: Off)
-nc=[int] Number of points in concentration mesh (default 50)
-ns=[int] Number of points in mesh used to look for energy minimum (default 100)
-np=[int] Number of points in stretching mesh in the direction perpendicular to the k-vector(default 5)
-nl=[int] Number of points in stretching mesh in the direction parallel to the k-vector (default 3)
-ml=[real] Maximum parallel stretching (default 0.05)
-l=[string] Input file defining the lattice (default: lat.in)
-pa=[string] Directory containing the pure A calculations (default 0/)
-pb=[string] Directory containing the pure B calculations (default 1/)
-ds=[string] File containing a list of stretching directions (default: dir.in)
-t=[int] Time between disk reads in sec (default: 10 sec)
-sig=[int] Number of significant digits to print in output files (Default: 6)
-d Use all default values (Default: Off)
gencs#
计算点群允许的广义应变谐函数。
输入与结果： lat.in 或 sym.in 的点群生成元 → harm.out；系数表达式写到诊断输出。
调用格式：
gencs -r=4
这是模型构建辅助工具，不直接做 DFT 或给出 csfit 的能量曲线。-r 控制最高阶；应结合 harm.out 的张量表示使用。
展开本命令的完整参数表
Generalized Constituent Strain 3.52, by Axel van de Walle
-h Display more help (Default: Off)
-l=[string] Input file defining the lattice (default: lat.in)
-s Specify point group directly via generator (in sym.in) (Default: Off)
-z=[real] Tolerance for finding symmetry operations (default: 2e-4)
-r=[int] Maximum Rank of the harmonic (Default: 1)
-mr=[int] Minimum Rank of the harmonic (default 1)
-sig=[int] Number of significant digits printed (default: 5)
apb#
生成反相畴界，并可用簇展开计算其能量或抽样。
输入与结果： 结构、滑移、母晶格和 ECI → str_apb.out、gamma_apb.out。
调用格式：
apb -sx=0.5 -sy=0.5
-f 只生成结构；-mc 启动配套 Monte Carlo。前两晶胞矢量定义 APB 面；输出 gamma 为 mJ/m²。只用 ECI 得到的结果不能写成独立 DFT 界面能。
展开本命令的完整参数表
AntiPhase Boundary 3.52, by Ruoshi Sun and Axel van de Walle
Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo,
Calphad 53, 20 (2016)
File options:
-l=[string] Input file: lattice (Default: lat.in)
-s=[string] : structure (Default: str.out)
-o=[string] Output file: APB structure (Default: str_apb.out)
-og=[string] : energies (Default: gamma_apb.out)
APB options:
-f Generate APB structure file and exit; do not compute APB energy (Default: Off)
-sx=[real] APB slip vector: x-component (Default: 0)
-sy=[real] : y-component (Default: 0)
-sz=[real] : z-component (Default: 0)
Monte Carlo options:
-mc Run Monte Carlo (Default: Off)
-eq=[int] Number of: equilibration passes (Default: -1)
-n=[int] : averaging passes (Default: -1)
-T=[real] Temperature (Default: 0)
Other options:
-d Use all default values (Default: Off)
-h Display more help (Default: Off)
原始参数表来自 ATAT 3.52，作者 Axel van de Walle 及相应贡献者。中文说明由鸢算科技编写；算法出处与论文引用。
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