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 = gamma-Ce LATTICE = F LATTICE CONSTANTS ARE = 9.7528800 9.7528800 9.7528800 NUMBER OF ATOMS IN UNITCELL = 1 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 10 10 10 215 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 215 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1159 8 KVEC( 3) = 0 0 -2 1.2885 6 KVEC( 4) = 0 -2 -2 1.8222 12 KVEC( 5) = -1 -1 -3 2.1367 24 KVEC( 6) = -2 -2 -2 2.2317 8 KVEC( 7) = 0 0 -4 2.5770 6 KVEC( 8) = -1 -3 -3 2.8082 24 KVEC( 9) = 0 -2 -4 2.8811 24 KVEC( 10) = -2 -2 -4 3.1561 24 KVEC( 11) = -3 -3 -3 3.3476 8 KVEC( 12) = -1 -1 -5 3.3476 24 KVEC( 13) = 0 -4 -4 3.6444 12 KVEC( 14) = -1 -3 -5 3.8114 48 KVEC( 15) = -2 -4 -4 3.8654 24 KVEC( 16) = 0 0 -6 3.8654 6 KVEC( 17) = 0 -2 -6 4.0745 24 KVEC( 18) = -3 -3 -5 4.2246 24 KVEC( 19) = -2 -2 -6 4.2734 24 KVEC( 20) = -4 -4 -4 4.4634 8 KVEC( 21) = -1 -5 -5 4.6008 24 KVEC( 22) = -1 -1 -7 4.6008 24 KVEC( 23) = 0 -4 -6 4.6457 24 KVEC( 24) = -2 -4 -6 4.8210 48 KVEC( 25) = -3 -5 -5 4.9485 24 KVEC( 26) = -1 -3 -7 4.9485 48 KVEC( 27) = 0 0 -8 5.1539 6 KVEC( 28) = -3 -3 -7 5.2733 24 KVEC( 29) = -4 -4 -6 5.3125 24 KVEC( 30) = 0 -2 -8 5.3125 24 KVEC( 31) = 0 -6 -6 5.4665 12 KVEC( 32) = -2 -2 -8 5.4665 24 KVEC( 33) = -1 -5 -7 5.5793 48 KVEC( 34) = -5 -5 -5 5.5793 8 KVEC( 35) = -2 -6 -6 5.6163 24 KVEC( 36) = 0 -4 -8 5.7622 24 KVEC( 37) = -3 -5 -7 5.8693 48 KVEC( 38) = -1 -1 -9 5.8693 24 KVEC( 39) = -2 -4 -8 5.9045 48 KVEC( 40) = -4 -6 -6 6.0435 24 KVEC( 41) = -1 -3 -9 6.1456 48 KVEC( 42) = -4 -4 -8 6.3122 24 KVEC( 43) = -1 -7 -7 6.4101 24 KVEC( 44) = -5 -5 -7 6.4101 24 KVEC( 45) = -3 -3 -9 6.4101 24 KVEC( 46) = 0 -6 -8 6.4424 24 KVEC( 47) = 0 0 -10 6.4424 6 KVEC( 48) = -2 -6 -8 6.5700 48 KVEC( 49) = 0 -2 -10 6.5700 24 KVEC( 50) = -3 -7 -7 6.6641 24 KVEC( 51) = -1 -5 -9 6.6641 48 KVEC( 52) = -6 -6 -6 6.6951 8 KVEC( 53) = -2 -2 -10 6.6951 24 KVEC( 54) = -3 -5 -9 6.9087 48 KVEC( 55) = -4 -6 -8 6.9387 48 KVEC( 56) = 0 -4 -10 6.9387 24 KVEC( 57) = -2 -4 -10 7.0573 48 KVEC( 58) = -5 -7 -7 7.1450 24 KVEC( 59) = -1 -1 -11 7.1450 24 KVEC( 60) = 0 -8 -8 7.2887 12 KVEC( 61) = -1 -7 -9 7.3737 48 KVEC( 62) = -5 -5 -9 7.3737 24 KVEC( 63) = -1 -3 -11 7.3737 48 KVEC( 64) = -2 -8 -8 7.4017 24 KVEC( 65) = -4 -4 -10 7.4017 24 KVEC( 66) = 0 -6 -10 7.5131 24 KVEC( 67) = -6 -6 -8 7.5131 24 KVEC( 68) = -3 -7 -9 7.5955 48 KVEC( 69) = -3 -3 -11 7.5955 24 KVEC( 70) = -2 -6 -10 7.6227 48 KVEC( 71) = -4 -8 -8 7.7309 24 KVEC( 72) = 0 0 -12 7.7309 6 KVEC( 73) = -1 -5 -11 7.8110 48 KVEC( 74) = -7 -7 -7 7.8110 8 KVEC( 75) = 0 -2 -12 7.8375 24 KVEC( 76) = -4 -6 -10 7.9427 48 KVEC( 77) = -2 -2 -12 7.9427 24 KVEC( 78) = -5 -7 -9 8.0207 48 KVEC( 79) = -3 -5 -11 8.0207 48 KVEC( 80) = 0 -4 -12 8.1490 24 KVEC( 81) = -1 -9 -9 8.2251 24 KVEC( 82) = 0 -8 -10 8.2503 24 KVEC( 83) = -6 -8 -8 8.2503 24 KVEC( 84) = -2 -4 -12 8.2503 48 KVEC( 85) = -2 -8 -10 8.3503 48 KVEC( 86) = -3 -9 -9 8.4245 24 KVEC( 87) = -1 -7 -11 8.4245 48 KVEC( 88) = -5 -5 -11 8.4245 24 KVEC( 89) = -1 -1 -13 8.4245 24 KVEC( 90) = -6 -6 -10 8.4491 24 KVEC( 91) = -4 -4 -12 8.5468 24 KVEC( 92) = -3 -7 -11 8.6193 48 KVEC( 93) = -7 -7 -9 8.6193 24 KVEC( 94) = -1 -3 -13 8.6193 48 KVEC( 95) = -4 -8 -10 8.6434 48 KVEC( 96) = 0 -6 -12 8.6434 24 KVEC( 97) = -2 -6 -12 8.7389 48 KVEC( 98) = -5 -9 -9 8.8098 24 KVEC( 99) = -3 -3 -13 8.8098 24 KVEC( 100) = -8 -8 -8 8.9268 8 KVEC( 101) = -5 -7 -11 8.9963 48 KVEC( 102) = -1 -5 -13 8.9963 48 KVEC( 103) = -4 -6 -12 9.0193 48 KVEC( 104) = 0 0 -14 9.0193 6 KVEC( 105) = 0 -10 -10 9.1109 12 KVEC( 106) = -6 -8 -10 9.1109 48 KVEC( 107) = 0 -2 -14 9.1109 24 KVEC( 108) = -1 -9 -11 9.1790 48 KVEC( 109) = -3 -5 -13 9.1790 48 KVEC( 110) = -2 -10 -10 9.2016 24 KVEC( 111) = -2 -2 -14 9.2016 24 KVEC( 112) = 0 -8 -12 9.2913 24 KVEC( 113) = -3 -9 -11 9.3581 48 KVEC( 114) = -7 -9 -9 9.3581 24 KVEC( 115) = -2 -8 -12 9.3803 48 KVEC( 116) = 0 -4 -14 9.3803 24 KVEC( 117) = -4 -10 -10 9.4683 24 KVEC( 118) = -6 -6 -12 9.4683 24 KVEC( 119) = -2 -4 -14 9.4683 48 KVEC( 120) = -1 -7 -13 9.5339 48 KVEC( 121) = -7 -7 -11 9.5339 24 KVEC( 122) = -5 -5 -13 9.5339 24 KVEC( 123) = -4 -8 -12 9.6421 48 KVEC( 124) = -5 -9 -11 9.7064 48 KVEC( 125) = -3 -7 -13 9.7064 48 KVEC( 126) = -1 -1 -15 9.7064 24 KVEC( 127) = -8 -8 -10 9.7278 24 KVEC( 128) = -4 -4 -14 9.7278 24 KVEC( 129) = 0 -6 -14 9.8128 24 KVEC( 130) = -1 -3 -15 9.8760 48 KVEC( 131) = -6 -10 -10 9.8970 24 KVEC( 132) = -2 -6 -14 9.8970 48 KVEC( 133) = -5 -7 -13 10.0427 48 KVEC( 134) = -9 -9 -9 10.0427 8 KVEC( 135) = -3 -3 -15 10.0427 24 KVEC( 136) = 11 -1 -11 10.0427 24 KVEC( 137) = -6 -8 -12 10.0633 48 KVEC( 138) = 10 0 -12 10.0633 24 KVEC( 139) = -4 -6 -14 10.1455 48 KVEC( 140) = 10 -2 -12 10.1455 48 KVEC( 141) = -7 -9 -11 10.2067 48 KVEC( 142) = -1 -5 -15 10.2067 48 KVEC( 143) = 9 -1 -13 10.2067 48 KVEC( 144) = 11 -3 -11 10.2067 24 KVEC( 145) = 0 0 -16 10.3078 6 KVEC( 146) = -3 -5 -15 10.3680 48 KVEC( 147) = 9 -3 -13 10.3680 48 KVEC( 148) = 0 -2 -16 10.3880 24 KVEC( 149) = 10 -4 -12 10.3880 48 KVEC( 150) = 8 0 -14 10.3880 24 KVEC( 151) = -8 -10 -10 10.4676 24 KVEC( 152) = -2 -2 -16 10.4676 24 KVEC( 153) = 8 -2 -14 10.4676 48 KVEC( 154) = -7 -7 -13 10.5270 24 KVEC( 155) = 11 -5 -11 10.5270 24 KVEC( 156) = -6 -6 -14 10.5466 24 KVEC( 157) = -8 -8 -12 10.6251 24 KVEC( 158) = 0 -4 -16 10.6251 24 KVEC( 159) = -5 -5 -15 10.6835 24 KVEC( 160) = 9 -5 -13 10.6835 48 KVEC( 161) = 7 -1 -15 10.6835 48 KVEC( 162) = -2 -4 -16 10.7029 48 KVEC( 163) = 8 -4 -14 10.7029 48 KVEC( 164) = 10 -6 -12 10.7802 48 KVEC( 165) = -9 -9 -11 10.8378 24 KVEC( 166) = 7 -3 -15 10.8378 48 KVEC( 167) = -4 -4 -16 10.9331 24 KVEC( 168) = 12 0 -12 10.9331 12 KVEC( 169) = -1 -1 -17 10.9899 24 KVEC( 170) = 11 -7 -11 10.9899 24 KVEC( 171) = 11 -1 -13 10.9899 48 KVEC( 172) = 6 0 -16 11.0088 24 KVEC( 173) = 12 -2 -12 11.0088 24 KVEC( 174) = 8 -6 -14 11.0839 48 KVEC( 175) = 6 -2 -16 11.0839 48 KVEC( 176) = 10 0 -14 11.0839 24 KVEC( 177) = -1 -3 -17 11.1399 48 KVEC( 178) = 7 -5 -15 11.1399 48 KVEC( 179) = 9 -7 -13 11.1399 48 KVEC( 180) = 11 -3 -13 11.1399 48 KVEC( 181) = -10 -10 -10 11.1585 8 KVEC( 182) = 10 -2 -14 11.1585 48 KVEC( 183) = 12 -4 -12 11.2327 24 KVEC( 184) = -3 -3 -17 11.2880 24 KVEC( 185) = 9 -1 -15 11.2880 48 KVEC( 186) = 6 -4 -16 11.3063 48 KVEC( 187) = 10 -8 -12 11.3063 48 KVEC( 188) = 10 -4 -14 11.3795 48 KVEC( 189) = 5 -1 -17 11.4341 48 KVEC( 190) = 9 -3 -15 11.4341 48 KVEC( 191) = 11 -5 -13 11.4341 48 KVEC( 192) = 8 0 -16 11.5245 24 KVEC( 193) = 5 -3 -17 11.5784 48 KVEC( 194) = 11 -9 -11 11.5784 24 KVEC( 195) = 15 -7 -7 11.5784 24 KVEC( 196) = 0 0 -18 11.5963 6 KVEC( 197) = 8 -2 -16 11.5963 48 KVEC( 198) = 12 -6 -12 11.5963 24 KVEC( 199) = 14 -8 -8 11.5963 24 KVEC( 200) = 0 -2 -18 11.6677 24 KVEC( 201) = 16 -6 -6 11.6677 24 KVEC( 202) = 9 -5 -15 11.7209 48 KVEC( 203) = 13 -9 -9 11.7209 24 KVEC( 204) = -2 -2 -18 11.7386 24 KVEC( 205) = 10 -6 -14 11.7386 48 KVEC( 206) = 8 -4 -16 11.8091 48 KVEC( 207) = 11 -7 -13 11.8617 48 KVEC( 208) = 7 -1 -17 11.8617 48 KVEC( 209) = 13 -1 -13 11.8617 24 KVEC( 210) = 5 5 -17 11.8617 24 KVEC( 211) = 4 0 -18 11.8792 24 KVEC( 212) = 12 0 -14 11.8792 24 KVEC( 213) = 4 -2 -18 11.9489 48 KVEC( 214) = 12 -10 -10 11.9489 24 KVEC( 215) = 12 -2 -14 11.9489 48 SIZE INCLUDING STAR MEMBERS = 6735 time in recpr: 4.000000000000000E-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 0.625991071274865 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 14 highest energy: 0.641565735769981 Bandranges (emin - emax) and occupancy: band 1 -1.9286637362 -1.9091674513 0.100000D+01 band 2 -1.9286637362 -1.9091674513 0.100000D+01 band 3 -0.7881568680 -0.7348376656 0.100000D+01 band 4 -0.7881568680 -0.7348376656 0.100000D+01 band 5 -0.6214088810 -0.5387591326 0.100000D+01 band 6 -0.6214088810 -0.5387591326 0.100000D+01 band 7 -0.5936851837 -0.5387591304 0.100000D+01 band 8 -0.5936851837 -0.5387591304 0.100000D+01 band 9 0.3861950626 0.5912789093 0.100000D+01 band 10 0.3861950626 0.5912789093 0.100000D+01 band 11 0.5250512497 0.6386703020 0.970173D+00 band 12 0.5250512497 0.6386703020 0.970173D+00 band 13 0.6204755060 0.6469691567 0.298268D-01 band 14 0.6204755060 0.6469691567 0.298268D-01 band 15 0.6423593227 0.6513762044 0.000000D+00 band 16 0.6423593227 0.6513762044 0.000000D+00 band 17 0.6481482380 0.6676448265 0.000000D+00 band 18 0.6481482380 0.6676448265 0.000000D+00 band 19 0.6628110922 0.6931193256 0.000000D+00 band 20 0.6628110922 0.6931193256 0.000000D+00 band 21 0.6683493741 0.6992728286 0.000000D+00 band 22 0.6683493741 0.6992728286 0.000000D+00 band 23 0.6749199655 0.6992728287 0.000000D+00 band 24 0.6749199655 0.6992728287 0.000000D+00 band 25 0.6775394418 0.7539966748 0.000000D+00 band 26 0.6775394418 0.7539966748 0.000000D+00 band 27 0.7146020303 0.9736259884 0.000000D+00 band 28 0.7146020303 0.9736259884 0.000000D+00 band 29 0.7525176285 1.0767583457 0.000000D+00 band 30 0.7525176285 1.0767583457 0.000000D+00 band 31 0.8433904842 1.1249901281 0.000000D+00 band 32 0.8433904842 1.1249901281 0.000000D+00 band 33 0.9186398637 1.3222215515 0.000000D+00 band 34 0.9186398637 1.3222215515 0.000000D+00 band 35 1.2623549270 1.4879717053 0.000000D+00 band 36 1.2623549270 1.4879717053 0.000000D+00 band 37 1.3584857569 1.4969019227 0.000000D+00 band 38 1.3584857569 1.4969019227 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.336195062598307 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.62599 wmist 23.9999999990601 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 Ce1 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 Ce1 ENERGY PARAMETERS ARE -1.96 -0.62 0.30 0.63 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 0.158591E+00 -0.220894E+00 -0.362730E+00 -0.503637E+00 0.224297E+00 4 4 4 0 0.158591E+00 -0.220894E+00 -0.362730E+00 -0.503637E+00 0.224297E+00 4 4 4 1 -0.203830E+00 0.287680E+00 0.277927E+00 0.392755E+00 0.133383E+00 3 3 3 1 -0.203830E+00 0.287680E+00 0.277927E+00 0.392755E+00 0.133383E+00 3 3 3 2 0.450415E+00 -0.180978E-01 -0.140930E+00 -0.349592E+00 0.328408E-01 2 2 2 2 0.450415E+00 -0.180978E-01 -0.140930E+00 -0.349592E+00 0.328408E-01 2 2 2 3 0.117617E+00 -0.111134E+00 -0.747948E+00 -0.654068E+00 0.127547E+01 0 0 0 3 0.117617E+00 -0.111134E+00 -0.747948E+00 -0.654068E+00 0.127547E+01 0 0 0 4 0.762849E+00 0.983149E+00 -0.500294E-01 -0.274217E+00 0.325142E-02 0 0 0 4 0.762849E+00 0.983149E+00 -0.500294E-01 -0.274217E+00 0.325142E-02 0 0 0 5 0.863154E+00 0.152772E+01 -0.349033E-01 -0.247138E+00 0.127023E-02 0 0 0 5 0.863154E+00 0.152772E+01 -0.349033E-01 -0.247138E+00 0.127023E-02 0 0 0 6 0.944379E+00 0.209271E+01 -0.270065E-01 -0.229258E+00 0.652964E-03 0 0 0 6 0.944379E+00 0.209271E+01 -0.270065E-01 -0.229258E+00 0.652964E-03 0 0 0 7 0.101581E+01 0.268810E+01 -0.219508E-01 -0.215581E+00 0.381505E-03 0 0 0 7 0.101581E+01 0.268810E+01 -0.219508E-01 -0.215581E+00 0.381505E-03 0 0 0 8 0.108085E+01 0.331591E+01 -0.183965E-01 -0.204447E+00 0.241281E-03 0 0 0 8 0.108085E+01 0.331591E+01 -0.183965E-01 -0.204447E+00 0.241281E-03 0 0 0 0 -0.478652E+00 -0.482487E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.97923 0.42813 0.00000 LO COEFFICIENT: l,A,B,C 0 0.83225 0.00000 0.27575 1 0.718116E-01 0.567499E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.96595 0.70842 0.00000 LO COEFFICIENT: l,A,B,C 1 0.26405 0.00000 0.74948 LO COEFFICIENT: l,A,B,C 2 0.86534 2.76564 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98459 0.15483 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: 8.963131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0100 5.2826 0.7300 0.9400 0.0000 0.0000 0.0000 0.2605 0.4695 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: 1.9139 -1.9131 5.2079 -0.6507 0.0020 -0.6555 0.0006 -0.6383 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: 0.0962 0.5229 0.0747 0.5639 0.7280 0.5672 0.9395 0.6055 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.0 0.0 readvec, read only (cpu,wall): 0.0 0.0 blocked loop (cpu): 0.0 0.0 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.2 0.2 ilm-1 loop (cpu): 0.1 ilm-2 loop (cpu): 0.0 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 CHARGE INSIDE UNIT CELL = 12.000000 SUM OF EIGENVALUES: -5.451909 max k indices: 4 4 4 n,iff1,iff2,iff3 65 24 24 24 FORCE-CALCULATION: F 215 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 5 =====>>> CPU TIME SUMMARY TOTAL : 1.0 ... 100. PERCENT PART FERMI : 0.1 ... 6. PERCENT PART CLM : 0.3 ... 28. PERCENT PART FOURIR : 0.7 ... 66. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 1.1 ... 100. PERCENT PART FERMI : 0.1 ... 5. PERCENT PART CLM : 0.3 ... 31. PERCENT PART FOURIR : 0.7 ... 63. PERCENT