NN00000 (Old style Overlap Parameters) Titanium (Ti) -- GGA fcc, bcc, hcp, omega, diamond, bct5 -- 10 Apr 2000 1 (One atom type in this file) 16.5 0.5 (RCUT and SCREENL for 1-1 interactions) 9 (Orbitals for atom 1) 47.90 (Atomic Weight of Atom 1) 2.0 0.0 2.0 (formal spd valence occupancy for atom 1) 0.109145172761E+01 0 1 Ti-001 lambda Titanium -- PW91-LDA -0.134699597857E-01 0 2 Ti-002 a_s LAPW -- Full Potential 0.466892627314E+01 0 3 Ti-003 b_s R_{cut} = 16.5 0.421435904119E+02 0 4 Ti-004 c_s SCREENL = 0.5 -0.127851280580E+02 0 5 Ti-005 d_s 0.238170173903E+00 0 6 Ti-006 a_p 0.878369405576E+01 0 7 Ti-007 b_p -0.101009354349E+03 0 8 Ti-008 c_p 0.728048282338E+03 0 9 Ti-009 d_p 0.129711328346E-01 0 10 Ti-010 a_t2g 0.190950361981E+01 0 11 Ti-011 b_t2g -0.705648480342E+01 0 12 Ti-012 c_t2g 0.235617568835E+02 0 13 Ti-013 d_t2g 0.129711328346E-01 -10 14 Ti-014 a_eg 0.190950361981E+01 -11 15 Ti-015 b_eg -0.705648480342E+01 -12 16 Ti-016 c_eg 0.235617568835E+02 -13 17 Ti-017 d_eg 0.234452218562E+02 0 18 Ti-018 e_{ss sigma} (Ham.) -0.876398559851E+01 0 19 Ti-019 f_{ss sigma} (Ham.) 0.746852267114E-02 0 20 Ti-020 fbar_{ss sigma} (Ham.) 0.103323648900E+01 0 78 Ti-021 g_{ss sigma} (Ham.) -0.158260883613E+01 0 21 Ti-022 e_{sp sigma} (Ham.) 0.112605393165E+01 0 22 Ti-023 f_{sp sigma} (Ham.) -0.106201215335E-01 0 23 Ti-024 fbar_{sp sigma} (Ham.) 0.818798380484E+00 0 79 Ti-025 g_{sp sigma} (Ham.) 0.125642880248E+01 0 24 Ti-026 e_{pp sigma} (Ham.) -0.151797596136E-01 0 25 Ti-027 f_{pp sigma} (Ham.) -0.401374616413E-03 0 26 Ti-028 fbar_{pp sigma} (Ham.) 0.620663673765E+00 0 80 Ti-029 g_{pp sigma} (Ham.) -0.940352632114E+02 0 27 Ti-030 e_{pp pi} (Ham.) 0.100719518790E+02 0 28 Ti-031 f_{pp pi} (Ham.) 0.238277420514E+01 0 29 Ti-032 fbar_{pp pi} (Ham.) 0.114232910465E+01 0 81 Ti-033 g_{pp pi} (Ham.) 0.311968504652E+00 0 30 Ti-034 e_{sd sigma} (Ham.) -0.141143841359E+00 0 31 Ti-035 f_{sd sigma} (Ham.) -0.124789626336E-01 0 32 Ti-036 fbar_{sd sigma} (Ham.) 0.791668414531E+00 0 82 Ti-037 g_{sd sigma} (Ham.) -0.373933770687E-01 0 33 Ti-038 e_{pd sigma} (Ham.) -0.104339884529E+00 0 34 Ti-039 f_{pd sigma} (Ham.) -0.155519500304E-03 0 35 Ti-040 fbar_{pd sigma} (Ham.) 0.649414602120E+00 0 83 Ti-041 g_{pd sigma} (Ham.) 0.577748806606E+00 0 36 Ti-042 e_{pd pi} (Ham.) -0.540679131931E-01 0 37 Ti-043 f_{pd pi} (Ham.) -0.734388891059E-03 0 38 Ti-044 fbar_{pd pi} (Ham.) 0.663490811232E+00 0 84 Ti-045 g_{pd pi} (Ham.) -0.354620577751E+00 0 39 Ti-046 e_{dd sigma} (Ham.) -0.168571276731E+00 0 40 Ti-047 f_{dd sigma} (Ham.) 0.494056508335E-02 0 41 Ti-048 fbar_{dd sigma} (Ham.) 0.770473977761E+00 0 85 Ti-049 g_{dd sigma} (Ham.) 0.161508025195E+01 0 42 Ti-050 e_{dd pi} (Ham.) 0.139632618240E+00 0 43 Ti-051 f_{dd pi} (Ham.) -0.131631264174E-03 0 44 Ti-052 fbar_{dd pi} (Ham.) 0.868635520186E+00 0 86 Ti-053 g_{dd pi} (Ham.) 0.244711286778E+01 0 45 Ti-054 e_{dd delta} (Ham.) -0.583191798865E+00 0 46 Ti-055 f_{dd delta} (Ham.) -0.885432626781E-01 0 47 Ti-056 fbar_{dd delta} (Ham.) 0.104984308688E+01 0 87 Ti-057 g_{dd delta} (Ham.) 0.746410272815E+01 0 48 Ti-058 e_{ss sigma} (Ovr.) 0.338387683116E+00 0 49 Ti-059 f_{ss sigma} (Ovr.) -0.166471813856E+00 0 50 Ti-060 fbar_{ss sigma} (Ovr.) 0.101582125985E+01 0 88 Ti-061 g_{ss sigma} (Ovr.) -0.172172321993E+02 0 51 Ti-062 e_{sp sigma} (Ovr.) -0.912490873969E+00 0 52 Ti-063 f_{sp sigma} (Ovr.) 0.361549187507E-01 0 53 Ti-064 fbar_{sp sigma} (Ovr.) 0.101534652991E+01 0 89 Ti-065 g_{sp sigma} (Ovr.) -0.580587734537E+01 0 54 Ti-066 e_{pp sigma} (Ovr.) 0.173687544148E+01 0 55 Ti-067 f_{pp sigma} (Ovr.) -0.333421358632E+00 0 56 Ti-068 fbar_{pp sigma} (Ovr.) 0.879506433449E+00 0 90 Ti-069 g_{pp sigma} (Ovr.) 0.289239093225E+01 0 57 Ti-070 e_{pp pi} (Ovr.) -0.406781148757E-01 0 58 Ti-071 f_{pp pi} (Ovr.) 0.390676116659E+00 0 59 Ti-072 fbar_{pp pi} (Ovr.) 0.949716317858E+00 0 91 Ti-073 g_{pp pi} (Ovr.) 0.152379401569E+02 0 60 Ti-074 e_{sd sigma} (Ovr.) -0.233210871606E+00 0 61 Ti-075 f_{sd sigma} (Ovr.) -0.467196769285E+00 0 62 Ti-076 fbar_{sd sigma} (Ovr.) 0.949909289180E+00 0 92 Ti-077 g_{sd sigma} (Ovr.) -0.124935880273E+04 0 63 Ti-078 e_{pd sigma} (Ovr.) 0.353192166338E+02 0 64 Ti-079 f_{pd sigma} (Ovr.) 0.907779483391E+02 0 65 Ti-080 fbar_{pd sigma} (Ovr.) 0.142031523657E+01 0 93 Ti-081 g_{pd sigma} (Ovr.) 0.342104336194E+01 0 66 Ti-082 e_{pd pi} (Ovr.) -0.243247112791E+00 0 67 Ti-083 f_{pd pi} (Ovr.) -0.279334255823E+00 0 68 Ti-084 fbar_{pd pi} (Ovr.) 0.912743904257E+00 0 94 Ti-085 g_{pd pi} (Ovr.) 0.345134011448E+00 0 69 Ti-086 e_{dd sigma} (Ovr.) 0.873578558542E+00 0 70 Ti-087 f_{dd sigma} (Ovr.) 0.700976915393E+00 0 71 Ti-088 fbar_{dd sigma} (Ovr.) 0.110110091325E+01 0 95 Ti-089 g_{dd sigma} (Ovr.) -0.199189484757E+01 0 72 Ti-090 e_{dd pi} (Ovr.) 0.147371672043E+00 0 73 Ti-091 f_{dd pi} (Ovr.) -0.135625161873E+00 0 74 Ti-092 fbar_{pp pi} (Ovr.) 0.102705183818E+01 0 96 Ti-093 g_{dd pi} (Ovr.) 0.449287327879E+00 0 75 Ti-094 e_{dd delta} (Ovr.) 0.841791431330E+01 0 76 Ti-095 f_{dd delta} (Ovr.) -0.157170082824E+01 0 77 Ti-096 fbar_{dd delta} (Ovr.) 0.113059972031E+01 0 97 Ti-097 g_{dd delta} (Ovr.)