Running LAPW2 in single processor mode Modus: TOT no read error RECPR LIST: NOFI -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = NpO2-PM LATTICE = F LATTICE CONSTANTS ARE = 10.2644290 10.2644290 10.2644290 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 12 12 12 243 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 243 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.0602 8 KVEC( 3) = 0 0 -2 1.2243 6 KVEC( 4) = 0 -2 -2 1.7314 12 KVEC( 5) = -1 -1 -3 2.0302 24 KVEC( 6) = -2 -2 -2 2.1205 8 KVEC( 7) = 0 0 -4 2.4485 6 KVEC( 8) = -1 -3 -3 2.6682 24 KVEC( 9) = 0 -2 -4 2.7375 24 KVEC( 10) = -2 -2 -4 2.9988 24 KVEC( 11) = -3 -3 -3 3.1807 8 KVEC( 12) = -1 -1 -5 3.1807 24 KVEC( 13) = 0 -4 -4 3.4627 12 KVEC( 14) = -1 -3 -5 3.6214 48 KVEC( 15) = -2 -4 -4 3.6728 24 KVEC( 16) = 0 0 -6 3.6728 6 KVEC( 17) = 0 -2 -6 3.8715 24 KVEC( 18) = -3 -3 -5 4.0140 24 KVEC( 19) = -2 -2 -6 4.0604 24 KVEC( 20) = -4 -4 -4 4.2410 8 KVEC( 21) = -1 -5 -5 4.3715 24 KVEC( 22) = -1 -1 -7 4.3715 24 KVEC( 23) = 0 -4 -6 4.4141 24 KVEC( 24) = -2 -4 -6 4.5808 48 KVEC( 25) = -3 -5 -5 4.7019 24 KVEC( 26) = -1 -3 -7 4.7019 48 KVEC( 27) = 0 0 -8 4.8971 6 KVEC( 28) = -3 -3 -7 5.0105 24 KVEC( 29) = -4 -4 -6 5.0478 24 KVEC( 30) = 0 -2 -8 5.0478 24 KVEC( 31) = 0 -6 -6 5.1941 12 KVEC( 32) = -2 -2 -8 5.1941 24 KVEC( 33) = -1 -5 -7 5.3012 48 KVEC( 34) = -5 -5 -5 5.3012 8 KVEC( 35) = -2 -6 -6 5.3364 24 KVEC( 36) = 0 -4 -8 5.4751 24 KVEC( 37) = -3 -5 -7 5.5768 48 KVEC( 38) = -1 -1 -9 5.5768 24 KVEC( 39) = -2 -4 -8 5.6103 48 KVEC( 40) = -4 -6 -6 5.7423 24 KVEC( 41) = -1 -3 -9 5.8394 48 KVEC( 42) = -4 -4 -8 5.9976 24 KVEC( 43) = -1 -7 -7 6.0906 24 KVEC( 44) = -5 -5 -7 6.0906 24 KVEC( 45) = -3 -3 -9 6.0906 24 KVEC( 46) = 0 -6 -8 6.1213 24 KVEC( 47) = 0 0 -10 6.1213 6 KVEC( 48) = -2 -6 -8 6.2425 48 KVEC( 49) = 0 -2 -10 6.2425 24 KVEC( 50) = -3 -7 -7 6.3319 24 KVEC( 51) = -1 -5 -9 6.3319 48 KVEC( 52) = -6 -6 -6 6.3615 8 KVEC( 53) = -2 -2 -10 6.3615 24 KVEC( 54) = -3 -5 -9 6.5644 48 KVEC( 55) = -4 -6 -8 6.5929 48 KVEC( 56) = 0 -4 -10 6.5929 24 KVEC( 57) = -2 -4 -10 6.7056 48 KVEC( 58) = -5 -7 -7 6.7889 24 KVEC( 59) = -1 -1 -11 6.7889 24 KVEC( 60) = 0 -8 -8 6.9255 12 KVEC( 61) = -1 -7 -9 7.0062 48 KVEC( 62) = -5 -5 -9 7.0062 24 KVEC( 63) = -1 -3 -11 7.0062 48 KVEC( 64) = -2 -8 -8 7.0329 24 KVEC( 65) = -4 -4 -10 7.0329 24 KVEC( 66) = 0 -6 -10 7.1386 24 KVEC( 67) = -6 -6 -8 7.1386 24 KVEC( 68) = -3 -7 -9 7.2169 48 KVEC( 69) = -3 -3 -11 7.2169 24 KVEC( 70) = -2 -6 -10 7.2428 48 KVEC( 71) = -4 -8 -8 7.3456 24 KVEC( 72) = 0 0 -12 7.3456 6 KVEC( 73) = -1 -5 -11 7.4217 48 KVEC( 74) = -7 -7 -7 7.4217 8 KVEC( 75) = 0 -2 -12 7.4469 24 KVEC( 76) = -4 -6 -10 7.5469 48 KVEC( 77) = -2 -2 -12 7.5469 24 KVEC( 78) = -5 -7 -9 7.6210 48 KVEC( 79) = -3 -5 -11 7.6210 48 KVEC( 80) = 0 -4 -12 7.7429 24 KVEC( 81) = -1 -9 -9 7.8152 24 KVEC( 82) = 0 -8 -10 7.8391 24 KVEC( 83) = -6 -8 -8 7.8391 24 KVEC( 84) = -2 -4 -12 7.8391 48 KVEC( 85) = -2 -8 -10 7.9341 48 KVEC( 86) = -3 -9 -9 8.0047 24 KVEC( 87) = -1 -7 -11 8.0047 48 KVEC( 88) = -5 -5 -11 8.0047 24 KVEC( 89) = -1 -1 -13 8.0047 24 KVEC( 90) = -6 -6 -10 8.0280 24 KVEC( 91) = -4 -4 -12 8.1208 24 KVEC( 92) = -3 -7 -11 8.1898 48 KVEC( 93) = -7 -7 -9 8.1898 24 KVEC( 94) = -1 -3 -13 8.1898 48 KVEC( 95) = -4 -8 -10 8.2126 48 KVEC( 96) = 0 -6 -12 8.2126 24 KVEC( 97) = -2 -6 -12 8.3034 48 KVEC( 98) = -5 -9 -9 8.3708 24 KVEC( 99) = -3 -3 -13 8.3708 24 KVEC( 100) = -8 -8 -8 8.4819 8 KVEC( 101) = -5 -7 -11 8.5480 48 KVEC( 102) = -1 -5 -13 8.5480 48 KVEC( 103) = -4 -6 -12 8.5698 48 KVEC( 104) = 0 0 -14 8.5698 6 KVEC( 105) = 0 -10 -10 8.6569 12 KVEC( 106) = -6 -8 -10 8.6569 48 KVEC( 107) = 0 -2 -14 8.6569 24 KVEC( 108) = -1 -9 -11 8.7215 48 KVEC( 109) = -3 -5 -13 8.7215 48 KVEC( 110) = -2 -10 -10 8.7430 24 KVEC( 111) = -2 -2 -14 8.7430 24 KVEC( 112) = 0 -8 -12 8.8283 24 KVEC( 113) = -3 -9 -11 8.8917 48 KVEC( 114) = -7 -9 -9 8.8917 24 KVEC( 115) = -2 -8 -12 8.9128 48 KVEC( 116) = 0 -4 -14 8.9128 24 KVEC( 117) = -4 -10 -10 8.9965 24 KVEC( 118) = -6 -6 -12 8.9965 24 KVEC( 119) = -2 -4 -14 8.9965 48 KVEC( 120) = -1 -7 -13 9.0587 48 KVEC( 121) = -7 -7 -11 9.0587 24 KVEC( 122) = -5 -5 -13 9.0587 24 KVEC( 123) = -4 -8 -12 9.1616 48 KVEC( 124) = -5 -9 -11 9.2227 48 KVEC( 125) = -3 -7 -13 9.2227 48 KVEC( 126) = -1 -1 -15 9.2227 24 KVEC( 127) = -8 -8 -10 9.2430 24 KVEC( 128) = -4 -4 -14 9.2430 24 KVEC( 129) = 0 -6 -14 9.3237 24 KVEC( 130) = -1 -3 -15 9.3838 48 KVEC( 131) = -6 -10 -10 9.4038 24 KVEC( 132) = -2 -6 -14 9.4038 48 KVEC( 133) = -1 -11 -11 9.5422 24 KVEC( 134) = -5 -7 -13 9.5422 48 KVEC( 135) = -9 -9 -9 9.5422 8 KVEC( 136) = -3 -3 -15 9.5422 24 KVEC( 137) = 0 -10 -12 9.5618 24 KVEC( 138) = -6 -8 -12 9.5618 48 KVEC( 139) = -2 -10 -12 9.6399 48 KVEC( 140) = -4 -6 -14 9.6399 48 KVEC( 141) = -3 -11 -11 9.6980 24 KVEC( 142) = -1 -9 -13 9.6980 48 KVEC( 143) = -7 -9 -11 9.6980 48 KVEC( 144) = -1 -5 -15 9.6980 48 KVEC( 145) = 0 0 -16 9.7941 6 KVEC( 146) = -3 -9 -13 9.8513 48 KVEC( 147) = -3 -5 -15 9.8513 48 KVEC( 148) = -4 -10 -12 9.8703 48 KVEC( 149) = 0 -8 -14 9.8703 24 KVEC( 150) = 0 -2 -16 9.8703 24 KVEC( 151) = -2 -8 -14 9.9460 48 KVEC( 152) = -8 -10 -10 9.9460 24 KVEC( 153) = -2 -2 -16 9.9460 24 KVEC( 154) = -5 -11 -11 10.0023 24 KVEC( 155) = -7 -7 -13 10.0023 24 KVEC( 156) = -6 -6 -14 10.0210 24 KVEC( 157) = -8 -8 -12 10.0955 24 KVEC( 158) = 0 -4 -16 10.0955 24 KVEC( 159) = -5 -9 -13 10.1511 48 KVEC( 160) = -1 -7 -15 10.1511 48 KVEC( 161) = -5 -5 -15 10.1511 24 KVEC( 162) = -4 -8 -14 10.1695 48 KVEC( 163) = -2 -4 -16 10.1695 48 KVEC( 164) = -6 -10 -12 10.2429 48 KVEC( 165) = -3 -7 -15 10.2977 48 KVEC( 166) = -9 -9 -11 10.2977 24 KVEC( 167) = 0 -12 -12 10.3882 12 KVEC( 168) = -4 -4 -16 10.3882 24 KVEC( 169) = -1 -11 -13 10.4422 48 KVEC( 170) = -7 -11 -11 10.4422 24 KVEC( 171) = -1 -1 -17 10.4422 24 KVEC( 172) = -2 -12 -12 10.4601 24 KVEC( 173) = 0 -6 -16 10.4601 24 KVEC( 174) = 0 -10 -14 10.5315 24 KVEC( 175) = -6 -8 -14 10.5315 48 KVEC( 176) = -2 -6 -16 10.5315 48 KVEC( 177) = -3 -11 -13 10.5848 48 KVEC( 178) = -7 -9 -13 10.5848 48 KVEC( 179) = -5 -7 -15 10.5848 48 KVEC( 180) = -1 -3 -17 10.5848 48 KVEC( 181) = -2 -10 -14 10.6024 48 KVEC( 182) = -10 -10 -10 10.6024 8 KVEC( 183) = -4 -12 -12 10.6729 24 KVEC( 184) = -1 -9 -15 10.7254 48 KVEC( 185) = -3 -3 -17 10.7254 24 KVEC( 186) = -8 -10 -12 10.7429 48 KVEC( 187) = -4 -6 -16 10.7429 48 KVEC( 188) = -4 -10 -14 10.8124 48 KVEC( 189) = -5 -11 -13 10.8643 48 KVEC( 190) = -3 -9 -15 10.8643 48 KVEC( 191) = -1 -5 -17 10.8643 48 KVEC( 192) = 0 -8 -16 10.9501 24 KVEC( 193) = -7 -7 -15 11.0014 24 KVEC( 194) = -9 -11 -11 11.0014 24 KVEC( 195) = -3 -5 -17 11.0014 48 KVEC( 196) = -6 -12 -12 11.0184 24 KVEC( 197) = -2 -8 -16 11.0184 48 KVEC( 198) = -8 -8 -14 11.0184 24 KVEC( 199) = 0 0 -18 11.0184 6 KVEC( 200) = -6 -6 -16 11.0862 24 KVEC( 201) = 0 -2 -18 11.0862 24 KVEC( 202) = -5 -9 -15 11.1368 48 KVEC( 203) = -9 -9 -13 11.1368 24 KVEC( 204) = -6 -10 -14 11.1536 48 KVEC( 205) = -2 -2 -18 11.1536 24 KVEC( 206) = -4 -8 -16 11.2206 48 KVEC( 207) = -7 -11 -13 11.2705 48 KVEC( 208) = -1 -7 -17 11.2705 48 KVEC( 209) = -5 -5 -17 11.2705 24 KVEC( 210) = 13 -1 -13 11.2705 24 KVEC( 211) = 0 -4 -18 11.2872 24 KVEC( 212) = 12 0 -14 11.2872 24 KVEC( 213) = -10 -10 -12 11.3534 24 KVEC( 214) = -2 -4 -18 11.3534 48 KVEC( 215) = 12 -2 -14 11.3534 48 KVEC( 216) = -3 -7 -17 11.4028 48 KVEC( 217) = 11 -1 -15 11.4028 48 KVEC( 218) = 13 -3 -13 11.4028 24 KVEC( 219) = -8 -12 -12 11.4846 24 KVEC( 220) = -7 -9 -15 11.5335 48 KVEC( 221) = 11 -3 -15 11.5335 48 KVEC( 222) = -6 -8 -16 11.5497 48 KVEC( 223) = -4 -4 -18 11.5497 24 KVEC( 224) = 12 -4 -14 11.5497 48 KVEC( 225) = 10 0 -16 11.5497 24 KVEC( 226) = -8 -10 -14 11.6144 48 KVEC( 227) = 0 -6 -18 11.6144 24 KVEC( 228) = 10 -2 -16 11.6144 48 KVEC( 229) = -5 -7 -17 11.6627 48 KVEC( 230) = -11 -11 -11 11.6627 8 KVEC( 231) = -1 -1 -19 11.6627 24 KVEC( 232) = 13 -5 -13 11.6627 24 KVEC( 233) = -2 -6 -18 11.6787 48 KVEC( 234) = -9 -11 -13 11.7905 48 KVEC( 235) = -1 -3 -19 11.7905 48 KVEC( 236) = 11 -5 -15 11.7905 48 KVEC( 237) = 9 -1 -17 11.7905 48 KVEC( 238) = 10 -4 -16 11.8064 48 KVEC( 239) = -4 -6 -18 11.8697 48 KVEC( 240) = 12 -6 -14 11.8697 48 KVEC( 241) = -3 -3 -19 11.9169 24 KVEC( 242) = 9 -3 -17 11.9169 48 KVEC( 243) = -8 -8 -16 11.9953 24 SIZE INCLUDING STAR MEMBERS = 7823 time in recpr: 5.000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.831409927571161 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 28 highest energy: 0.836327447187363 Bandranges (emin - emax) and occupancy: band 1 -2.4963586088 -2.4892536604 0.100000D+01 band 2 -2.4963586088 -2.4892536604 0.100000D+01 band 3 -1.0192996923 -0.9699217612 0.100000D+01 band 4 -1.0192996923 -0.9699217612 0.100000D+01 band 5 -0.6957580526 -0.6251926608 0.100000D+01 band 6 -0.6957580526 -0.6251926608 0.100000D+01 band 7 -0.6010943507 -0.5225889831 0.100000D+01 band 8 -0.6010943507 -0.5225889831 0.100000D+01 band 9 -0.4423527799 -0.3575982449 0.100000D+01 band 10 -0.4423527799 -0.3575982449 0.100000D+01 band 11 -0.3853287075 -0.2193296129 0.100000D+01 band 12 -0.3853287075 -0.2193296129 0.100000D+01 band 13 0.2946040401 0.4083742970 0.100000D+01 band 14 0.2946040401 0.4083742970 0.100000D+01 band 15 0.3275214336 0.4912199319 0.100000D+01 band 16 0.3275214336 0.4912199319 0.100000D+01 band 17 0.3321458009 0.5461455981 0.100000D+01 band 18 0.3321458009 0.5461455981 0.100000D+01 band 19 0.4426225194 0.5518500771 0.100000D+01 band 20 0.4426225194 0.5518500771 0.100000D+01 band 21 0.5195581714 0.5784703367 0.100000D+01 band 22 0.5195581714 0.5784703367 0.100000D+01 band 23 0.5520166040 0.6110386644 0.100000D+01 band 24 0.5520166040 0.6110386644 0.100000D+01 band 25 0.7907489813 0.8298599355 0.100000D+01 band 26 0.7907489813 0.8298599355 0.100000D+01 band 27 0.8255530413 0.8520902510 0.500000D+00 band 28 0.8255530413 0.8520902510 0.500000D+00 band 29 0.8342739018 0.8520902518 0.000000D+00 band 30 0.8342739018 0.8520902518 0.000000D+00 band 31 0.8619822003 0.9183249024 0.000000D+00 band 32 0.8619822003 0.9183249024 0.000000D+00 band 33 0.8906320351 0.9360153645 0.000000D+00 band 34 0.8906320351 0.9360153645 0.000000D+00 band 35 0.9022292700 0.9360153648 0.000000D+00 band 36 0.9022292700 0.9360153648 0.000000D+00 band 37 0.9285237058 0.9693459200 0.000000D+00 band 38 0.9285237058 0.9693459200 0.000000D+00 band 39 1.0291198116 1.1450531837 0.000000D+00 band 40 1.0291198116 1.1450531837 0.000000D+00 band 41 1.0972515241 1.2435959173 0.000000D+00 band 42 1.0972515241 1.2435959173 0.000000D+00 band 43 1.0972515242 1.3614284593 0.000000D+00 band 44 1.0972515242 1.3614284593 0.000000D+00 band 45 1.3501468735 1.4971572739 0.000000D+00 band 46 1.3501468735 1.4971572739 0.000000D+00 band 47 1.4824406545 1.4962040071 0.000000D+00 band 48 1.4824406545 1.4962040071 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.244604040066255 :NOE : NUMBER OF ELECTRONS = 27.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.83141 wmist 53.9999999997965 FORCE-CALCULATION: F -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Np LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Np ENERGY PARAMETERS ARE 0.30 -0.46 0.47 0.46 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.550184E+00 0.583403E+00 0.720826E-01 -0.255502E+00 0.629342E-01 6 6 6 0 0.550184E+00 0.583403E+00 0.720826E-01 -0.255502E+00 0.629342E-01 6 6 6 1 0.245631E+00 -0.395771E+00 -0.228489E+00 -0.375412E+00 0.701891E-01 4 4 4 1 0.245631E+00 -0.395771E+00 -0.228489E+00 -0.375412E+00 0.701891E-01 4 4 4 2 -0.536006E+00 0.150044E-02 0.110424E+00 0.340446E+00 0.153298E-01 3 3 3 2 -0.536006E+00 0.150044E-02 0.110424E+00 0.340446E+00 0.153298E-01 3 3 3 3 -0.330118E+00 0.147302E-02 0.374892E+00 0.551675E+00 0.242796E+00 1 1 1 3 -0.330118E+00 0.147302E-02 0.374892E+00 0.551675E+00 0.242796E+00 1 1 1 4 0.825351E+00 0.110110E+01 -0.531261E-01 -0.292152E+00 0.332601E-02 0 0 0 4 0.825351E+00 0.110110E+01 -0.531261E-01 -0.292152E+00 0.332601E-02 0 0 0 5 0.945955E+00 0.176630E+01 -0.348237E-01 -0.258081E+00 0.106738E-02 0 0 0 5 0.945955E+00 0.176630E+01 -0.348237E-01 -0.258081E+00 0.106738E-02 0 0 0 6 0.103846E+01 0.244119E+01 -0.265683E-01 -0.238311E+00 0.526097E-03 0 0 0 6 0.103846E+01 0.244119E+01 -0.265683E-01 -0.238311E+00 0.526097E-03 0 0 0 7 0.111869E+01 0.314839E+01 -0.214643E-01 -0.223644E+00 0.301939E-03 0 0 0 7 0.111869E+01 0.314839E+01 -0.214643E-01 -0.223644E+00 0.301939E-03 0 0 0 8 0.119130E+01 0.389227E+01 -0.179306E-01 -0.211863E+00 0.189134E-03 0 0 0 8 0.119130E+01 0.389227E+01 -0.179306E-01 -0.211863E+00 0.189134E-03 0 0 0 0 -0.173498E+00 0.267759E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.46292 -3.53334 0.00000 LO COEFFICIENT: l,A,B,C 0 0.26642 0.00000 0.84486 1 0.592814E-01 -0.647861E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.96175 1.03391 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31498 0.00000 -1.30511 LO COEFFICIENT: l,A,B,C 2 0.85712 4.16049 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91737 0.80781 0.00000 atom 1 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 1: 11.035625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9922 5.1994 0.4412 3.3885 0.0000 0.0000 0.0000 0.0924 0.3487 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9328 -2.4747 4.8421 -0.6137 0.0331 -0.5187 0.0146 -0.4915 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0594 0.4203 0.3573 0.5093 0.4081 0.4498 3.3739 0.7495 :POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2 NOT EQUIV ATOM O LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.250 0.250 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.750 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.62 0.30 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.227090E+00 0.273241E+00 0.421525E+00 0.510633E+00 0.221223E+00 1 1 1 0 -0.227090E+00 0.273241E+00 0.421525E+00 0.510633E+00 0.221223E+00 1 1 1 1 0.342877E+00 -0.179628E+00 -0.372134E+00 -0.479195E+00 0.193686E+00 0 0 0 1 0.342877E+00 -0.179628E+00 -0.372134E+00 -0.479195E+00 0.193686E+00 0 0 0 2 0.827716E+00 0.665247E+00 -0.741940E-01 -0.338880E+00 0.516404E-02 0 0 0 2 0.827716E+00 0.665247E+00 -0.741940E-01 -0.338880E+00 0.516404E-02 0 0 0 3 0.973618E+00 0.131183E+01 -0.476240E-01 -0.301565E+00 0.167196E-02 0 0 0 3 0.973618E+00 0.131183E+01 -0.476240E-01 -0.301565E+00 0.167196E-02 0 0 0 4 0.108914E+01 0.201965E+01 -0.350759E-01 -0.277254E+00 0.765253E-03 0 0 0 4 0.108914E+01 0.201965E+01 -0.350759E-01 -0.277254E+00 0.765253E-03 0 0 0 5 0.119037E+01 0.279698E+01 -0.274779E-01 -0.258723E+00 0.409270E-03 0 0 0 5 0.119037E+01 0.279698E+01 -0.274779E-01 -0.258723E+00 0.409270E-03 0 0 0 6 0.128234E+01 0.364155E+01 -0.223585E-01 -0.243719E+00 0.240883E-03 0 0 0 6 0.128234E+01 0.364155E+01 -0.223585E-01 -0.243719E+00 0.240883E-03 0 0 0 7 0.136751E+01 0.454975E+01 -0.186843E-01 -0.231156E+00 0.151650E-03 0 0 0 7 0.136751E+01 0.454975E+01 -0.186843E-01 -0.231156E+00 0.151650E-03 0 0 0 8 0.144732E+01 0.551806E+01 -0.159305E-01 -0.220402E+00 0.100455E-03 0 0 0 8 0.144732E+01 0.551806E+01 -0.159305E-01 -0.220402E+00 0.100455E-03 0 0 0 0 0.186599E+00 0.603625E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96936 0.52223 0.00000 LO COEFFICIENT: l,A,B,C 0 0.46420 0.00000 0.56493 LO COEFFICIENT: l,A,B,C 1 0.92671 0.85385 0.00000 atom 2 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 4 0 4 4 6 0 6 4 -3 2 0 TOTAL CHARGE INSIDE SPHERE 2: 6.414693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8608 4.4629 0.0666 0.0172 0.0000 0.0000 0.0000 0.0205 0.0462 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8434 -0.5689 0.1404 -0.5089 0.0270 -0.6278 0.0086 -0.7041 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0174 0.4849 4.3225 0.4876 0.0396 0.6216 0.0086 0.5917 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.1 0.1 readvec, read only (cpu,wall): 0.1 0.1 blocked loop (cpu): 0.5 0.5 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.4 0.5 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.1 ilm-3 loop (cpu): 0.1 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 27.000000 SUM OF EIGENVALUES: -2.638905 QTL-B VALUE .EQ. 3.20120 in Band of energy -1.00876 ATOM= 1 L= 1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L max k indices: 6 6 6 n,iff1,iff2,iff3 339 30 30 30 FORCE-CALCULATION: F 243 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 3.0 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 1.0 ... 34. PERCENT PART FOURIR : 1.9 ... 64. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 3.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 1.1 ... 35. PERCENT PART FOURIR : 2.0 ... 63. PERCENT