Input files =================== .. _cluster.ini: cluster.ini ------------------- Configuration for :ref:`cluster` * TAGS - :ref:`MAXBODY ` - :ref:`TRUNCATION ` - :ref:`PAIRTRUNC ` *(optional)* - :ref:`TRITRUNC ` *(optional)* - :ref:`QUADTRUNC ` *(optional)* Example for cluster.ini:: [INPUT] MAXBODY = 4 TRUNCATION = 2 .. _getconf.ini: getconf.ini ------------------- | Configuration for :ref:`getconf`. | :ref:`getconf` calculate total energy of poscar.spin using ecicar by default. | If :ref:`CORRDUMP ` tag is specified, :ref:`getconf` output correlation functions of poscar.spin. | If cluster.out already exists, you can skip over making it by specifying :ref:`CLUSTEROUT ` tag. * TAGS - :ref:`SPINCE ` - :ref:`SPINPOSCAR ` - :ref:`MAXBODY ` - :ref:`TRUNCATION ` - :ref:`PAIRTRUNC ` *(optional)* - :ref:`TRITRUNC ` *(optional)* - :ref:`QUADTRUNC ` *(optional)* - :ref:`CORRDUMP ` *(optional)* - :ref:`CLUSTEROUT ` *(optional)* Example for getconf.ini:: [INPUT] SPINCE = -1 1 SPINPOSCAR = -1 1 CORRDUMP = 1 CLUSTEROUT = 1 .. _metropolis.ini: metropolis.ini ------------------- Configuration for :ref:`metropolis` * TAGS - :ref:`SPINCE ` - :ref:`SPINPOSCAR ` - :ref:`MCSTEP ` - :ref:`SAMPLESTEP` - :ref:`TEMPERATURE ` - :ref:`CHEMIPOT ` *(optional)* Example for metropolis.ini:: [INPUT] SPINCE = -1 1 SPINPOSCAR = -1 1 MCSTEP = 10 SAMPLESTEP = 10 TEMPERATURE = 700 .. _wang-landau.ini: wang-landau.ini ------------------- Configuration for :ref:`wang-landau` * TAGS - :ref:`SPINCE ` - :ref:`SPINPOSCAR ` - :ref:`MCSTEP ` - :ref:`FLATCHECKSTEP ` - :ref:`FLATCRITERION ` - :ref:`LOGFACTOR ` - :ref:`BIN ` - :ref:`EMIN ` - :ref:`EMAX ` - :ref:`CHEMIPOT ` *(optional)* - :ref:`SPININPUT ` *(optional)* Example for wang-landau.ini:: [INPUT] SPINCE = -1 1 SPINPOSCAR = -1 1 FLATCHECKSTEP = 100 MCSTEP = 100 LOGFACTOR = 4 LOGFLIMIT = 0.0000001 BIN = 255 EMIN = -1 EMAX = 1 FLATCRITERION = 0.8 CHEMIPOT = 0 1 # sgc mode .. _directZ.ini: directZ.ini ------------------- Configuration for :ref:`directZ` * TAGS - :ref:`SPINCE ` - :ref:`SPINPOSCAR ` - :ref:`MCSTEP ` - :ref:`FLATCHECKSTEP ` - :ref:`FLATCRITERION ` - :ref:`LOGFACTOR ` - :ref:`BIN ` - :ref:`TMIN ` - :ref:`TMAX ` - :ref:`TMOVELIMIT ` - :ref:`PROBABILITYBYT ` - :ref:`CHEMIPOT ` *(optional)* - :ref:`SPININPUT ` *(optional)* Example for directZ.ini:: [INPUT] SPINCE = -1 1 SPINPOSCAR = -1 1 MCSTEP = 100 FLATCHECKSTEP = 100 LOGFACTOR = 4 LOGFLIMIT = 0.0000001 BIN = 200 TMIN = 0 TMAX = 8 TMOVELIMIT = 4 FLATCRITERION = 0.8 .. _other-inputs: Other input files ------------------- .. _poscar.in: poscar.in ^^^^^^^^^^^^^^^^^^ Input POSCAR file for :ref:`cluster`. The number of spins and those positions should be set. Example for poscar.in:: POSCAR fcc 1.0 4.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 4.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 4.00000000000000 4 Direct 0.00000000000000 0.00000000000000 0.00000000000000 0.50000000000000 0.50000000000000 0.00000000000000 0.00000000000000 0.50000000000000 0.50000000000000 0.50000000000000 0.00000000000000 0.50000000000000 .. _poscar.spin: poscar.spin ^^^^^^^^^^^^^^^^^^ Initial spin configuration for MC simulations. The number of spins for each composition and those positions should be set. Example for poscar.spin:: POSCAR spin fcc 1.0 4.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 4.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 4.00000000000000 2 2 Direct 0.00000000000000 0.00000000000000 0.00000000000000 0.50000000000000 0.50000000000000 0.00000000000000 0.00000000000000 0.50000000000000 0.50000000000000 0.50000000000000 0.00000000000000 0.50000000000000 .. _ecicar: ecicar ^^^^^^^^^^^^^^^^^^ Effective cluster interactions (ECI) for MC simulations. ECI should be consistent with basis functions. Example for ecicar in binary system:: 0 0 1 0.1 2 0.05 3 -0.02 6 0.01 ... Example for ecicar in ternary system:: 0 0 1 0.1 0.2 0.1 2 0.05 0.2 0.3 ... .. _tags: Tags ------------------- .. _tag-maxbody: MAXBODY ^^^^^^^^^^^^^^^^^^^ Maximum number of sites to be searched. MAXBODY should be 4 or less. .. _tag-truncation: TRUNCATION ^^^^^^^^^^^^^^^^^^^ Maximum distance (angstrom) to be searched. .. _tag-pairtrunc: PAIRTRUNC ^^^^^^^^^^^^^^^^^^^ Maximum distance (angstrom) to be searched for pair cluster. .. _tag-tritrunc: TRITRUNC ^^^^^^^^^^^^^^^^^^^ Maximum distance (angstrom) to be searched for triplet cluster. .. _tag-quadtrunc: QUADTRUNC ^^^^^^^^^^^^^^^^^^^ Maximum distance (angstrom) to be searched for quadruplet cluster. .. _tag-corrdump: CORRDUMP ^^^^^^^^^^^^^^^^^^^ If CORRDUMP >= 1, program outputs correlation functions instead of total energy. .. _tag-clusterout: CLUSTEROUT ^^^^^^^^^^^^^^^^^^^ If CLUSTEROUT >= 1, program uses cluster.out which is already outputed by :ref:`cluster`. .. _tag-spince: SPINCE ^^^^^^^^^^^^^^^^^^^ Spin variables for each compositions. .. _tag-spinposcar: SPINPOSCAR ^^^^^^^^^^^^^^^^^^^ Spin variables for each compositions in :ref:`poscar.spin`. .. _tag-mcstep: MCSTEP ^^^^^^^^^^^^^^^^^^^ Number of steps per site to propose a new state and accept/reject it via single-spin-flip/pair-spins-exchange. In order to make the system equilibrium, this tag is important. .. _tag-samplestep: SAMPLESTEP ^^^^^^^^^^^^^^^^^^^ Number of steps per site that samples total energy of the system. In order to calculate internal energy with good accuracy, the system should have been reached to equilibrium state [CE2]_. .. _tag-temperature: TEMPERATURE ^^^^^^^^^^^^^^^^^^^ Temperature at which the simulation is done. There are two ways to specify the tag. One is to specify one temperature at which the simulation is done.:: TEMPERATURE = 700 Another is to specify three values; first is the initial temperature, second is the step one, and final is the last temperature.:: TEMPERATURE = 900 100 100 # temperature decreases from 900K to 100K. or TEMPERATURE = 100 100 900 # vice versa. .. _tag-flatcheckstep: FLATCHECKSTEP ^^^^^^^^^^^^^^^^^^^ Every FLATCHECKSTEP, the simulation checks whether the histogram is flat according to :ref:`FLATCRITERION ` tag. .. _tag-flatcriterion: FLATCRITERION ^^^^^^^^^^^^^^^^^^^ The definition of histogram flatness; if all possible histograms are larger than FLATCRITERION of the average of H(E), the histogram is regarded as flat. .. _tag-logfactor: LOGFACTOR ^^^^^^^^^^^^^^^^^^^ Initial logarithm of the factor. .. _tag-LOGFLIMIT: LOGFLIMIT ^^^^^^^^^^^^^^^^^^^ Final logarithm of the factor. .. _tag-bin: BIN ^^^^^^^^^^^^^^^^^^^ Number of bins. .. _tag-emin: EMIN ^^^^^^^^^^^^^^^^^^^ The minimum of total energy where the simulation constructs the density of states. .. _tag-emax: EMAX ^^^^^^^^^^^^^^^^^^^ The maximum of total energy where the simulation constructs the density of states. .. _tag-spininput: SPININPUT ^^^^^^^^^^^^^^^^^^^ Initial spin configuration file. :: SPININPUT = macrostate.in .. _tag-chemipot: CHEMIPOT ^^^^^^^^^^^^^^^^^^^ Chemical potentials for each composition. If this tag is set, ensemble is automatically changed from canonical to semi-grand-canonical, i.e. the sampling procedure is changed from a pair-spins exchange to single-spin-flip.:: CHEMIPOT = 0 1 # sgc mode .. _tag-tmin: TMIN ^^^^^^^^^^^^^^^^^^^ The minimum of temperature where the simulation can reach. .. _tag-tmax: TMAX ^^^^^^^^^^^^^^^^^^^ The maximum of temperature where the simulation can reach. .. _tag-tmovelimit: TMOVELIMIT ^^^^^^^^^^^^^^^^^^^ The number of :ref:`tag-bin` the random walker can reach in one step. .. _tag-probabilitybyt: PROBABILITYBYT ^^^^^^^^^^^^^^^^^^^ The probability that the similation select the type of move, energy move or temperature move.