Mode=3 Calculate E Only 0.002 0.500 (T_{Fermi}, Eigenvalue cutoff for P calculation) nb_par BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0000 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) 0 (No additional strains applied) 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=T (Generate new set of k-points) LATTIC=1 (Lattice type / Next is spacegroup file name:) spcgrp ILAT=F (Space group file in Cartesian Coordinates) -1313 (Read k-points from a file/ Next is file name:) bccc44.08 BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0005 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0005 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0010 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0010 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0020 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0020 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0025 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0025 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0030 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0030 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0040 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0040 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0050 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0050 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0075 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0075 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points) BCC Niobium -- 'Monoclinic' Strain for C_{44} e6^2= 0.0100 (20 character label for SKENG) 0.00 (Electrons in addition to nominal Nb charge (=5/atom)) 2 (bcc lattice, read in cubic lattice constant a) 6.236 (lattice constant in Bohr) -3 (Strain option -3: read e6^2, e3 adjusts volume) 0.0100 1 (Atoms in the unit cell) 4 4 4 (Neighbor search cutoff indicies) F (Logical variable -- no internal displacements) 1 0.000 0.000 0.000 0 0 0 (Position of atom in Lattice coordinates) NEWSYM=F (Generate new set of k-points)