Commit 8dcb42d4 authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

Check MEAM parameters for t0=1.0, mention this fact in documentation

parent 2f72b9f1
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+2 −1
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@@ -147,7 +147,8 @@ asub = "A" parameter for MEAM (see e.g. "(Baskes)"_#Baskes) :pre

The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
standard MEAM parameters in the literature "(Baskes)"_#Baskes (the b
parameters are the standard beta parameters).  The rozero parameter is
parameters are the standard beta parameters). Note that only parameters
normalized to t0 = 1.0 are supported.  The rozero parameter is
an element-dependent density scaling that weights the reference
background density (see e.g. equation 4.5 in "(Gullet)"_#Gullet) and
is typically 1.0 for single-element systems.  The ibar parameter
+3 −0
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@@ -460,6 +460,9 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
    rozero[i] = atof(words[17]);
    ibar[i] = atoi(words[18]);

    if (!iszero(t0[i]-1.0))
      error->all(FLERR,"Unsupported parameter in MEAM potential file");

    nset++;
  }