made latte.in compatible with v1.1.1 and updated log files

so that you do not have to define (or discard) a temporary variable X.

Additionally, the "immediate" expression may be followed by a colon,

followed by a C-style format string, e.g. "%f" or "%.10g", which must be

appropriate for formatting a double-precision floating-point value. The

format string will be used to output the result of the variable evaluation,

so you do not have to define a temporary "format-style variable"_variable.html.

This may be used for formatting print output:

Additionally, the "immediate" variable expression may be followed by a

colon, followed by a C-style format string, e.g. ":%f" or ":%.10g".

The format string must be appropriate for a double-precision

floating-point value.  The format string is used to output the result

of the variable expression evaluation.  If a format string is not

specified a high-precision "%.20g" is used as the default.

This can be useful for formatting print output to a desired precion:

print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" :pre

[Description:]

Reset the timestep size every N steps during a run, so that no atom

moves further than Xmax, based on current atom velocities and forces,

and (optionally) no atom's kinetic energy changes by more than Emax.

moves further than the specified {Xmax} distance, based on current

atom velocities and forces.  Optionally an additional criterion is

imposed by the {emax} keyword, so that no atom's kinetic energy

changes by more than the specified {Emax}.

This can be useful when starting from a configuration with overlapping

atoms, where forces will be large.  Or it can be useful when running

an impact simulation where one or more high-energy atoms collide with

would require the solution to a quartic equation, a cheaper estimate

is generated.  The estimate is conservative in that the atom's

displacement is guaranteed not to exceed {Xmax}, though it may be

smaller. Also, if the {Emax} value is given, for each atom, the

timestep is limited to a value that allows the atom's kinetic energy

to change by at most {Emax}.

smaller. 

In addition if the {emax} keyword is used, the specified {Emax} value

is enforced as a limit on how much an atom's kinetic energy can

change.  If the timestep required is even smaller than for the {Xmax}

displacement, then the smaller timestep is used.

Given this putative timestep for each atom, the minimum timestep value

across all atoms is computed.  Then the {Tmin} and {Tmax} bounds are

[Default:]

The option defaults is units = lattice, and no kinetic energy change limit.

The option defaults are units = lattice, and no emax kinetic energy

limit.

For the {format} style, an equal-style variable is specified along

with a C-style format string, e.g. "%f" or "%.10g", which must be

appropriate for formatting a double-precision floating-point value.

This allows an equal-style variable to be formatted specifically for

output as a string, e.g. by the "print"_print.html command, if the

default format "%.15g" has too much precision.

The default format is "%.15g".  This variable style allows an

equal-style variable to be formatted precisely when it is evaluated.

If you simply wish to print a variable value with desired precision to

the screen or logfile via the "print"_print.html or "fix

print"_fix_print.html commands, you can also do this by specifying an

"immediate" variable with a trailing colon and format string, as part

of the string argument of those commands.  This is explained in

"Section 3.2"_Section_commands.html#cmd_2.

For the {getenv} style, a single string is assigned to the variable

which should be the name of an environment variable.  When the

# minimization

thermo          10

min_style       fire

minimize        1.0e-9 1.0e-9 500 500

minimize        1.0e-4 1.0e-4 500 500

#General controls

CONTROL{

  XCONTROL= 1

  xControl= 1

  BASISTYPE= NONORTHO

  PARAMPATH= "./TBparam"

  KBT= 0.0

  XBODISORDER= 5

  KON= 0

}