Model name:
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000
Species symbol (e.g. Si, Au, Al, etc.):
Ta
Atomic mass of the species (g/mol):
180.9479
Lattice type (bcc, fcc, sc, or diamond):
bcc
Enter a lattice constant (referred to as a_0 below) in meters about which the energy will be computed (This will usually be the equilibrium lattice constant. Most of the volumes sampled will be about this lattice constant.):
3.303999908268452e-10
Smallest lattice spacing (referred to as a_min below) at which to compute the energy, expressed as a fraction of a_0 (for example, if you wish for a_min to be equal to 0.8*a_0, specify 0.8 for this value):
0.5
Largest lattice spacing (referred to as a_max below) at which to compute the energy, expressed as a multiple of a_0 (for example, if you wish for a_max to be equal to 1.5*a_0, specify 1.5 for this value):
1.5
Number of sample lattice spacings to compute which are >= a_min and < a_0 (one of these sample lattice spacings will be equal to a_min):
30
Number of sample lattice spacings to compute which are > a_0 and <= a_max (one of these sample lattice spacings will be equal to a_max):
23
Enter a value of the lower sample spacing parameter (see README.txt for more details):
8
Enter a value of the upper sample spacing parameter (see README.txt for more details):
20
Isolated atom energy: 0 eV
Maximum of cohesive energy: 8.1 eV