Input 1: Test: md of Ar atom in fcc cell (title) nd (calc) s n (ic,iio) 11.000000 (alatt) 1 1 1 (nsc) 1.000000 0.000000 0.000000 (avec) 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00100 0.00000 (cmass) 1 (ntype) 4 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 0.500000 0.500000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 40.000000 (rcut) 6 6 6 (ncell) 1000 2200 10 (nstep,ntcheck,ntimes) 000.00000 0.00100 200.00000 (temp,ttol,dt) ========================================================== Input 2: Test: md of Ar atom in fcc cell (title) nd (calc) s n (ic,iio) 11.000000 (alatt) 1 1 1 (nsc) 1.000000 0.000000 0.000000 (avec) 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00100 0.00000 (cmass) 1 (ntype) 4 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 0.500000 0.500000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 40.000000 (rcut) 6 6 6 (ncell) 2000 2200 10 (nstep,ntcheck,ntimes) 000.00000 0.00100 100.00000 (temp,ttol,dt) ========================================================== Input 3: Test: md of Ar atom in fcc cell (title) nd (calc) s n (ic,iio) 11.000000 (alatt) 1 1 1 (nsc) 0.500000 0.500000 0.000000 (avec) 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 0.00100 0.00000 (cmass) 1 (ntype) 1 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 40.000000 (rcut) 9 9 9 (ncell) 2000 2010 10 (nstep,ntcheck,ntimes) 000.00000 0.00100 100.00000 (temp,ttol,dt) ========================================================== Input 4: Test: md of Ar atom in fcc cell (title) nd (calc) s n (ic,iio) 11.000000 (alatt) 1 1 1 (nsc) 0.500000 0.500000 0.000000 (avec) 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 0.00400 0.00000 (cmass) 1 (ntype) 1 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 40.000000 (rcut) 9 9 9 (ncell) 2000 2010 10 (nstep,ntcheck,ntimes) 000.00000 0.00100 100.00000 (temp,ttol,dt) ========================================================== Input 5: Test: md of Ar atom in fcc cell (title) nm (calc) s n (ic,iio) 11.000000 (alatt) 1 1 1 (nsc) 1.000000 0.000000 0.000000 (avec) 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00040 0.00000 (cmass) 1 (ntype) 4 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 0.500000 0.500000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 40.000000 (rcut) 6 6 6 (ncell) 100 2010 10 (nstep,ntcheck,ntimes) 000.00000 0.00100 500.00000 (temp,ttol,dt) ========================================================== Input 6: Test: optimization under pressure hcp (title) nm (calc) s n (ic,iio) 9.000000 (alatt) 1 1 1 (nsc) 1.000000 0.000000 0.000000 (avec) 0.500000 s 0.750000 0.000000 0.000000 0.000000 1.633000 0.00240 0.00000 (cmass,press)) 1 (ntype) 2 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) t 1.000000 t 1.000000 0.500000 40.000000 (rcut) 9 9 9 (ncell) 100 2010 10 (nstep,ntcheck,ntimes) 000.00000 0.00100 500.00000 (temp,ttol,dt) ========================================================== Input 7: Test: md of Ar atom in fcc cell (title) md (calc) s n (ic,iio) 10.000000 (alatt) 2 2 2 (nsc) 1.000000 0.000000 0.000000 (avec) 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00100 0.00000 (cmass) 1 (ntype) 4 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 0.500000 0.500000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 40.000000 (rcut) 3 3 3 (ncell) 1000 100 10 (nstep,ntcheck,ntimes) 200.00000 0.00100 200.00000 (temp,ttol,dt) ========================================================== Input 8: Test: md of Ar atom in fcc cell (title) md (calc) s n (ic,iio) 10.000000 (alatt) 2 2 2 (nsc) 1.000000 0.000000 0.000000 (avec) 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00100 0.00000 (cmass) 1 (ntype) 4 Ar 36.00000 (natom,nameat,atmass) 0.000000 0.000000 0.000000 (rat) 0.500000 0.500000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 40.000000 (rcut) 3 3 3 (ncell) 1000 100 10 (nstep,ntcheck,ntimes) 2000.00000 0.00100 100.00000 (temp,ttol,dt)