forked from lijiext/lammps
132 lines
3.6 KiB
Raku
Executable File
132 lines
3.6 KiB
Raku
Executable File
#!/usr/bin/perl
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# Usage: Be-solid.pl <nx> <ny> <nz> > data.Be
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#
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# Generates a beryllium solid LAMMPS data file.
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$nx = shift(@ARGV);
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$ny = shift(@ARGV);
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$nz = shift(@ARGV);
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$La = 4.592; # eFF optimized (4.33 expt)
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$Lc = 7.025; # eFF optimized (6.78 expt)
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# This part changes for different lattices
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@xunit = (0, 0.5, 0, 0.5);
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@yunit = (0, 0.5, 0.5 * (4/3), (1/3) * 0.5);
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@zunit = (0, 0, 0.5, 0.5);
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$Lx = $La;
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$Ly = $La * sqrt(3);
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$Lz = $Lc;
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$idx = 0;
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for ($x = 0; $x < $nx; $x++)
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{
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for ($y = 0; $y < $ny; $y++)
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{
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for ($z = 0; $z < $nz; $z++)
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{
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for ($i = 0; $i <= $#xunit; $i++)
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{
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$xnuc[$idx] = ($x + .25) * $Lx + $xunit[$i] * $Lx;
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$ynuc[$idx] = ($y + .25) * $Ly + $yunit[$i] * $Ly;
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$znuc[$idx] = ($z + .25) * $Lz + $zunit[$i] * $Lz;
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$idx++;
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}
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}
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}
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}
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$numnuc = $idx;
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# Print length of supercell
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printf("Created by Be-solid.pl\n\n");
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printf("%d atoms\n",$numnuc+$numnuc*2+$numnuc*2);
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printf("2 atom types\n\n");
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printf("%f %f xlo xhi\n", 0, $Lx * $nx);
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printf("%f %f ylo yhi\n", 0, $Ly * $ny);
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printf("%f %f zlo zhi\n\n", 0, $Lz * $nz);
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printf("Masses\n\n");
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printf("1 9.012182\n");
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printf("2 1.000000\n\n");
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printf("Atoms\n\n");
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$j=0;
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# Print out the nuclei
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for ($i = 0; $i < $numnuc; $i++)
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{
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 1, 4.0, 0, 0.0, $xnuc[$i], $ynuc[$i], $znuc[$i]);
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}
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# Print out the core electrons
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$r_core = 0.5;
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for ($i = 0; $i < $numnuc; $i++)
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{
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, 1, $r_core,$xnuc[$i], $ynuc[$i], $znuc[$i]);
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, -1, $r_core,$xnuc[$i], $ynuc[$i], $znuc[$i]);
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}
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# Print out the valence electrons
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$r_valence = 2.5;
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for ($i = 0; $i < $numnuc; $i += 4)
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{
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$x = &BoundX($xnuc[$i] + $Lx / 2.0);
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$y = &BoundY($ynuc[$i] + $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, 1, $r_valence,$x, $y, $z);
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$x = &BoundX($xnuc[$i] + $Lx / 2.0);
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$y = &BoundY($ynuc[$i] + $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, -1, $r_valence,$x, $y, $z);
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$x = &BoundX($xnuc[$i+1] + $Lx / 2.0);
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$y = &BoundY($ynuc[$i+1] + $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i+1];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, 1, $r_valence, $x, $y, $z);
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$x = &BoundX($xnuc[$i+1] + $Lx / 2.0);
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$y = &BoundY($ynuc[$i+1] + $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i+1];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, -1, $r_valence,$x, $y, $z);
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$x = &BoundX($xnuc[$i+2] - $Lx / 2.0);
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$y = &BoundY($ynuc[$i+2] - $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i+2];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, 1, $r_valence,$x, $y, $z);
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$x = &BoundX($xnuc[$i+2] - $Lx / 2.0);
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$y = &BoundY($ynuc[$i+2] - $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i+2];
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printf("%i %i %f %f %f %f %f %f\n", $j+=1, 2, 0.0, -1, $r_valence,$x, $y, $z);
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$x = &BoundX($xnuc[$i+3] - $Lx / 2.0);
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$y = &BoundY($ynuc[$i+3] - $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i+3];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, 1, $r_valence, $x, $y, $z);
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$x = &BoundX($xnuc[$i+3] - $Lx / 2.0);
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$y = &BoundY($ynuc[$i+3] - $Lx / (2.0 * sqrt(3)));
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$z = $znuc[$i+3];
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printf("%i %i %f %i %f %f %f %f\n", $j+=1, 2, 0.0, -1, $r_valence,$x, $y, $z);
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}
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sub BoundX {
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$x = $_[0];
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if ($x > $Lx * $nx) {$x -= $Lx * $nx;}
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if ($x < 0) {$x += $Lx * $nx;}
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return $x;
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}
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sub BoundY {
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$y = $_[0];
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if ($y > $Ly * $ny) {$y -= $Ly * $ny;}
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if ($y < 0) {$y += $Ly * $ny;}
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return $y;
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}
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sub BoundZ {
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$z = $_[0];
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if ($z > $Lz * $nz) {$z -= $Lz * $nz;}
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if ($z < 0) {$z += $Lz * $nz;}
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return $z;
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}
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