Mode=3 (Pressure is meaningless in a cluster calculation) 0.005 100.0 (T_{Fermi}, Eigenvalue cutoff for P calculation) cu_par Eight-atom copper cluster 5.000 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.500 2.500 2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.500 2.500 -2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.500 -2.500 2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.500 -2.500 -2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.500 2.500 2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.500 2.500 -2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.500 -2.500 2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.500 -2.500 -2.500 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=T (Generate new set of k-points) LATTIC=1 (Lattice type / Next is spacegroup file name:) spcgrp.P1 ILAT=F (Space group file in Cartesian Coordinates) -1313 gamma.kpt Eight-atom copper cluster 4.800 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.400 2.400 2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.400 2.400 -2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.400 -2.400 2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.400 -2.400 -2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.400 2.400 2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.400 2.400 -2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.400 -2.400 2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.400 -2.400 -2.400 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.600 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.300 2.300 2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.300 2.300 -2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.300 -2.300 2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.300 -2.300 -2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.300 2.300 2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.300 2.300 -2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.300 -2.300 2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.300 -2.300 -2.300 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.550 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.275 2.275 2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.275 2.275 -2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.275 -2.275 2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.275 -2.275 -2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.275 2.275 2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.275 2.275 -2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.275 -2.275 2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.275 -2.275 -2.275 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.500 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.250 2.250 2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.250 2.250 -2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.250 -2.250 2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.250 -2.250 -2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.250 2.250 2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.250 2.250 -2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.250 -2.250 2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.250 -2.250 -2.250 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.400 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.200 2.200 2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.200 2.200 -2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.200 -2.200 2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.200 -2.200 -2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.200 2.200 2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.200 2.200 -2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.200 -2.200 2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.200 -2.200 -2.200 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.350 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.175 2.175 2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.175 2.175 -2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.175 -2.175 2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.175 -2.175 -2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.175 2.175 2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.175 2.175 -2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.175 -2.175 2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.175 -2.175 -2.175 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.300 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.150 2.150 2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.150 2.150 -2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.150 -2.150 2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.150 -2.150 -2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.150 2.150 2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.150 2.150 -2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.150 -2.150 2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.150 -2.150 -2.150 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.200 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.100 2.100 2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.100 2.100 -2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.100 -2.100 2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.100 -2.100 -2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.100 2.100 2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.100 2.100 -2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.100 -2.100 2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.100 -2.100 -2.100 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points) Eight-atom copper cluster 4.000 (Label is interatomic distance) 0.00 (Electrons in addition to nominal Pd charge (=10/atom)) 4 (sc lattice, read in cubic lattice constant a) 100.0 (large lattice constant, infinitely separated cells) 0 (No additional strains applied) 8 (Atoms in the unit cell) 1 1 1 (Only because 0 0 0 leads to an error) F (Logical variable -- no internal displacements) -1 2.000 2.000 2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.000 2.000 -2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.000 -2.000 2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 2.000 -2.000 -2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.000 2.000 2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.000 2.000 -2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.000 -2.000 2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) -1 -2.000 -2.000 -2.000 0 0 0 ('-1' -> positions in Cartesian coordinates) NEWSYM=F (Use old k-points)