Mode=3 (Calculate energy only -- no pressure) 0.005 0.500 (T_{Fermi}, Eigenvalue cutoff for P calculation) ../ti_par Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0000 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0000 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=T (Generate new set of k-points) LATTIC=4 (Lattice type / Next is spacegroup file name:) spcgp1.12 ILAT=T (Space group file in lattice Coordinates) -1313 (Read k-point generation information from file) kmesh.12 Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0005 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0005 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0010 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0010 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0015 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0015 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0020 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0020 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0025 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0025 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0030 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0030 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0035 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0035 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0040 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0040 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0045 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0045 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points) Titanium HCP (A3) -- Monoclinic Strain, Frozen Atoms x^2= 0.0050 (We'll use the label to indicate c/a and strain) 0.00 (Electrons in addition to nominal Ti charge (=4/atom)) -3 (hexagonal lattice, read in V and c/a) 220.088 1.61326030 (V in Bohr^3 and c/a) 6 (Monoclinic strain 0.0050 (the square of the strain factor) 2 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indices) F (Logical variable -- no internal displacements) 1 0.33333333333333333 0.66666666666666667 0.25 0 0 0 (Atom 1 in lattice coord.) 1 0.66666666666666667 0.33333333333333333 0.75 0 0 0 (Atom 2 in lattice coord.) NEWSYM=F (Use previous k-points)