Phonon Optimized Potentials

FORMAT

This format, down to each indentation and everything else, must be exactly replicated!

The format of each configuration in the CONFIGS file is as follows (for 4 atoms):

--------------- CONFIGURATION 1 ----------------
atom1 x1 y1 z1 fx1 fy1 fz1
atom2 x2 y2 z2 fx2 fy2 fz2
atom3 x3 y3 z3 fx3 fy3 fz3
atom4 x4 y4 z4 fx4 fy4 fz4
/
Ecoh
s_xx s_yy s_zz s_xy s_yz s_zx
Pressure 
b_xx b_yy b_zz b_xy b_xz b_yz

Where atom_i is the atom type of atom_i.

x,y,z are the position coordinates.

fx, fy, fz are the force components.

Ecoh is the cohesive energy of the configuration.

s_xx, s_yy, s_zz, s_xy, s_yz, s_zx are the stress tensor components in bars

Pressure is the total pressure in bars

b_xx b_yy b_zz b_xy b_xz b_yz are the box parameters as defined here

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UNITS

Currently this code uses LAMMPS metal units, described here

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EXAMPLE

An example CONFIGS file with 5 configurations is shown below:

--------------- CONFIGURATION 1 ----------------
1 0.139520000000000 5.723390000000000 5.677110000000000 -1.872950000000000 -0.763874000000000 -0.760306000000000
1 0.100670000000000 2.642300000000000 2.792500000000000 -4.540178000000000 1.527178000000000 0.209349000000000
1 2.630900000000000 5.690680000000000 2.684600000000000 2.495396000000000 -2.025017000000000 1.486297000000000
1 2.605000000000000 2.653500000000000 0.022300000000000 1.745432000000000 1.063212000000000 -1.560510000000000
1 1.347900000000000 1.398400000000000 1.516800000000000 0.338954000000000 -1.948907000000000 -2.324487000000000
1 1.285200000000000 3.997600000000000 4.128100000000000 1.571643000000000 2.568010000000000 1.772824000000000
1 4.219500000000000 1.437100000000000 4.179900000000000 -0.264686000000000 -1.370086000000000 0.664016000000000
1 4.220000000000000 4.113000000000000 1.229600000000000 0.526389000000000 0.949485000000000 0.512817000000000
/
-33.112367120000002
      14.19555    23.08770    24.19291    -4.93402    16.99594    -3.79093
       20.49 
5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000

--------------- CONFIGURATION 2 ----------------
1 5.637090000000000 5.707200000000000 0.088730000000000 0.063178000000000 -0.559447000000000 -2.214277000000000
1 0.079830000000000 2.605500000000000 2.856300000000000 -3.120627000000000 -0.265641000000000 -1.042408000000000
1 2.850200000000000 5.756900000000000 2.801200000000000 -1.572649000000000 -1.849937000000000 -1.786999000000000
1 2.829800000000000 2.743300000000000 5.731960000000000 -0.792595000000000 1.012141000000000 -1.995425000000000
1 1.390300000000000 1.474800000000000 1.257800000000000 -0.207732000000000 -1.837298000000000 0.884890000000000
1 1.357500000000000 4.049000000000000 3.989100000000000 1.167444000000000 2.575679000000000 2.693492000000000
1 4.014500000000000 1.333200000000000 4.211700000000000 2.924146000000000 0.308249000000000 1.303367000000000
1 4.137700000000000 4.182500000000000 1.234800000000000 1.538836000000000 0.616255000000000 2.157360000000000
/
-33.206400469999998
      19.75664    27.75495    20.83697    47.28935    41.89520     4.58805
       22.78 
5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000

--------------- CONFIGURATION 3 ----------------
1 5.619220000000000 5.644160000000000 5.705170000000000 0.625522000000000 0.734281000000000 -1.260594000000000
1 5.638910000000000 2.803100000000000 2.872800000000000 0.586084000000000 0.646125000000000 -2.477998000000000
1 2.767600000000000 5.715300000000000 2.635200000000000 -0.124698000000000 -0.726925000000000 0.935332000000000
1 2.691000000000000 2.597800000000000 5.736620000000000 3.317470000000000 3.655657000000000 -3.794354000000000
1 1.508000000000000 1.506900000000000 1.322100000000000 -4.517860000000000 -3.176613000000000 2.589515000000000
1 1.350500000000000 4.074900000000000 4.110100000000000 0.655008000000000 1.893151000000000 1.810886000000000
1 4.145200000000000 1.513300000000000 3.960500000000000 -0.739857000000000 -2.366048000000000 2.558810000000000
1 4.187200000000000 4.237900000000000 1.335700000000000 0.198333000000000 -0.659628000000000 -0.361597000000000
/
-33.119782800000003
      32.90765    20.54071    27.45825    44.88258   -31.63490   -33.96275
       26.97 
5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000

--------------- CONFIGURATION 4 ----------------
1 5.730520000000000 5.677590000000000 0.091900000000000 -1.437296000000000 -1.550993000000000 -2.112163000000000
1 0.031690000000000 2.717500000000000 2.807400000000000 -2.931427000000000 -0.088431000000000 -0.123462000000000
1 2.852100000000000 5.760210000000000 2.670200000000000 -2.170773000000000 -1.158504000000000 0.075529000000000
1 2.804300000000000 2.773100000000000 0.099040000000000 -0.712435000000000 -1.098980000000000 -3.331608000000000
1 1.257500000000000 1.467200000000000 1.301200000000000 0.981358000000000 -1.224275000000000 0.330317000000000
1 1.345600000000000 3.994600000000000 4.149400000000000 1.405605000000000 2.777262000000000 1.812936000000000
1 4.126600000000000 1.282300000000000 4.094700000000000 1.785116000000000 0.776199000000000 2.326059000000000
1 4.029400000000000 4.115200000000000 1.404100000000000 3.079852000000000 1.567721000000000 1.022392000000000
/
-33.210279800000002
      17.82888    23.84966    21.02833    37.04857    53.91511    21.30431
       20.90 
5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000

--------------- CONFIGURATION 5 ----------------
1 5.634490000000000 5.652510000000000 0.005670000000000 -0.623284000000000 -0.511591000000000 -1.014161000000000
1 5.649540000000000 2.866300000000000 2.729700000000000 -1.765992000000000 -1.947546000000000 -0.491099000000000
1 2.690500000000000 5.615350000000000 2.714700000000000 -0.258119000000000 -0.580084000000000 0.595682000000000
1 2.618400000000000 2.735800000000000 0.137560000000000 0.766880000000000 -0.274887000000000 -4.030058000000000
1 1.336100000000000 1.442700000000000 1.441500000000000 -1.638430000000000 -2.277303000000000 0.172660000000000
1 1.263500000000000 3.960000000000000 4.073500000000000 1.573654000000000 2.885634000000000 2.989782000000000
1 4.149700000000000 1.308600000000000 3.988800000000000 0.465318000000000 -0.031038000000000 2.244957000000000
1 4.003900000000000 3.969500000000000 1.444900000000000 1.479973000000000 2.736814000000000 -0.467763000000000
/
-33.000101950000001
      35.24110    19.99492    22.72426    32.51709    12.35844    25.76782
       25.99 
5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000