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 = alpha-Ce LATTICE = F LATTICE CONSTANTS ARE = 9.1160420 9.1160420 9.1160420 NUMBER OF ATOMS IN UNITCELL = 1 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 10 10 10 182 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 182 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1938 8 KVEC( 3) = 0 0 -2 1.3785 6 KVEC( 4) = 0 -2 -2 1.9495 12 KVEC( 5) = -1 -1 -3 2.2860 24 KVEC( 6) = -2 -2 -2 2.3876 8 KVEC( 7) = 0 0 -4 2.7570 6 KVEC( 8) = -1 -3 -3 3.0043 24 KVEC( 9) = 0 -2 -4 3.0824 24 KVEC( 10) = -2 -2 -4 3.3766 24 KVEC( 11) = -3 -3 -3 3.5814 8 KVEC( 12) = -1 -1 -5 3.5814 24 KVEC( 13) = 0 -4 -4 3.8990 12 KVEC( 14) = -1 -3 -5 4.0776 48 KVEC( 15) = -2 -4 -4 4.1355 24 KVEC( 16) = 0 0 -6 4.1355 6 KVEC( 17) = 0 -2 -6 4.3592 24 KVEC( 18) = -3 -3 -5 4.5197 24 KVEC( 19) = -2 -2 -6 4.5719 24 KVEC( 20) = -4 -4 -4 4.7752 8 KVEC( 21) = -1 -5 -5 4.9222 24 KVEC( 22) = -1 -1 -7 4.9222 24 KVEC( 23) = 0 -4 -6 4.9702 24 KVEC( 24) = -2 -4 -6 5.1578 48 KVEC( 25) = -3 -5 -5 5.2942 24 KVEC( 26) = -1 -3 -7 5.2942 48 KVEC( 27) = 0 0 -8 5.5140 6 KVEC( 28) = -3 -3 -7 5.6417 24 KVEC( 29) = -4 -4 -6 5.6837 24 KVEC( 30) = 0 -2 -8 5.6837 24 KVEC( 31) = 0 -6 -6 5.8484 12 KVEC( 32) = -2 -2 -8 5.8484 24 KVEC( 33) = -1 -5 -7 5.9690 48 KVEC( 34) = -5 -5 -5 5.9690 8 KVEC( 35) = -2 -6 -6 6.0087 24 KVEC( 36) = 0 -4 -8 6.1648 24 KVEC( 37) = -3 -5 -7 6.2793 48 KVEC( 38) = -1 -1 -9 6.2793 24 KVEC( 39) = -2 -4 -8 6.3170 48 KVEC( 40) = -4 -6 -6 6.4657 24 KVEC( 41) = -1 -3 -9 6.5750 48 KVEC( 42) = -4 -4 -8 6.7532 24 KVEC( 43) = -1 -7 -7 6.8579 24 KVEC( 44) = -5 -5 -7 6.8579 24 KVEC( 45) = -3 -3 -9 6.8579 24 KVEC( 46) = 0 -6 -8 6.8924 24 KVEC( 47) = 0 0 -10 6.8924 6 KVEC( 48) = -2 -6 -8 7.0289 48 KVEC( 49) = 0 -2 -10 7.0289 24 KVEC( 50) = -3 -7 -7 7.1296 24 KVEC( 51) = -1 -5 -9 7.1296 48 KVEC( 52) = -6 -6 -6 7.1628 8 KVEC( 53) = -2 -2 -10 7.1628 24 KVEC( 54) = -3 -5 -9 7.3913 48 KVEC( 55) = -4 -6 -8 7.4234 48 KVEC( 56) = 0 -4 -10 7.4234 24 KVEC( 57) = -2 -4 -10 7.5503 48 KVEC( 58) = -5 -7 -7 7.6441 24 KVEC( 59) = -1 -1 -11 7.6441 24 KVEC( 60) = 0 -8 -8 7.7979 12 KVEC( 61) = -1 -7 -9 7.8888 48 KVEC( 62) = -5 -5 -9 7.8888 24 KVEC( 63) = -1 -3 -11 7.8888 48 KVEC( 64) = -2 -8 -8 7.9188 24 KVEC( 65) = -4 -4 -10 7.9188 24 KVEC( 66) = 0 -6 -10 8.0379 24 KVEC( 67) = -6 -6 -8 8.0379 24 KVEC( 68) = -3 -7 -9 8.1261 48 KVEC( 69) = -3 -3 -11 8.1261 24 KVEC( 70) = -2 -6 -10 8.1553 48 KVEC( 71) = -4 -8 -8 8.2709 24 KVEC( 72) = 0 0 -12 8.2709 6 KVEC( 73) = -1 -5 -11 8.3567 48 KVEC( 74) = -7 -7 -7 8.3567 8 KVEC( 75) = 0 -2 -12 8.3850 24 KVEC( 76) = -4 -6 -10 8.4976 48 KVEC( 77) = -2 -2 -12 8.4976 24 KVEC( 78) = -5 -7 -9 8.5810 48 KVEC( 79) = -3 -5 -11 8.5810 48 KVEC( 80) = 0 -4 -12 8.7183 24 KVEC( 81) = -1 -9 -9 8.7997 24 KVEC( 82) = 0 -8 -10 8.8266 24 KVEC( 83) = -6 -8 -8 8.8266 24 KVEC( 84) = -2 -4 -12 8.8266 48 KVEC( 85) = -2 -8 -10 8.9336 48 KVEC( 86) = -3 -9 -9 9.0130 24 KVEC( 87) = -1 -7 -11 9.0130 48 KVEC( 88) = -5 -5 -11 9.0130 24 KVEC( 89) = -1 -1 -13 9.0130 24 KVEC( 90) = -6 -6 -10 9.0394 24 KVEC( 91) = -4 -4 -12 9.1439 24 KVEC( 92) = -3 -7 -11 9.2215 48 KVEC( 93) = -7 -7 -9 9.2215 24 KVEC( 94) = -1 -3 -13 9.2215 48 KVEC( 95) = -4 -8 -10 9.2472 48 KVEC( 96) = 0 -6 -12 9.2472 24 KVEC( 97) = -2 -6 -12 9.3494 48 KVEC( 98) = -5 -9 -9 9.4253 24 KVEC( 99) = -3 -3 -13 9.4253 24 KVEC( 100) = -8 -8 -8 9.5505 8 KVEC( 101) = -5 -7 -11 9.6248 48 KVEC( 102) = -1 -5 -13 9.6248 48 KVEC( 103) = -4 -6 -12 9.6494 48 KVEC( 104) = 0 0 -14 9.6494 6 KVEC( 105) = 0 -10 -10 9.7474 12 KVEC( 106) = -6 -8 -10 9.7474 48 KVEC( 107) = 0 -2 -14 9.7474 24 KVEC( 108) = -1 -9 -11 9.8202 48 KVEC( 109) = -3 -5 -13 9.8202 48 KVEC( 110) = -2 -10 -10 9.8444 24 KVEC( 111) = -2 -2 -14 9.8444 24 KVEC( 112) = 0 -8 -12 9.9404 24 KVEC( 113) = -3 -9 -11 10.0119 48 KVEC( 114) = -7 -9 -9 10.0119 24 KVEC( 115) = -2 -8 -12 10.0356 48 KVEC( 116) = 0 -4 -14 10.0356 24 KVEC( 117) = -4 -10 -10 10.1298 24 KVEC( 118) = -6 -6 -12 10.1298 24 KVEC( 119) = -2 -4 -14 10.1298 48 KVEC( 120) = -1 -7 -13 10.1999 48 KVEC( 121) = -7 -7 -11 10.1999 24 KVEC( 122) = -5 -5 -13 10.1999 24 KVEC( 123) = -4 -8 -12 10.3157 48 KVEC( 124) = -5 -9 -11 10.3845 48 KVEC( 125) = -3 -7 -13 10.3845 48 KVEC( 126) = -1 -1 -15 10.3845 24 KVEC( 127) = -8 -8 -10 10.4074 24 KVEC( 128) = -4 -4 -14 10.4074 24 KVEC( 129) = 0 -6 -14 10.4983 24 KVEC( 130) = -1 -3 -15 10.5659 48 KVEC( 131) = -6 -10 -10 10.5884 24 KVEC( 132) = -2 -6 -14 10.5884 48 KVEC( 133) = -5 -7 -13 10.7443 48 KVEC( 134) = -9 -9 -9 10.7443 8 KVEC( 135) = -3 -3 -15 10.7443 24 KVEC( 136) = 11 -1 -11 10.7443 24 KVEC( 137) = -6 -8 -12 10.7663 48 KVEC( 138) = 10 0 -12 10.7663 24 KVEC( 139) = -4 -6 -14 10.8542 48 KVEC( 140) = 10 -2 -12 10.8542 48 KVEC( 141) = -7 -9 -11 10.9197 48 KVEC( 142) = -1 -5 -15 10.9197 48 KVEC( 143) = 9 -1 -13 10.9197 48 KVEC( 144) = 11 -3 -11 10.9197 24 KVEC( 145) = 0 0 -16 11.0279 6 KVEC( 146) = -3 -5 -15 11.0923 48 KVEC( 147) = 9 -3 -13 11.0923 48 KVEC( 148) = 0 -2 -16 11.1137 24 KVEC( 149) = 10 -4 -12 11.1137 48 KVEC( 150) = 8 0 -14 11.1137 24 KVEC( 151) = -8 -10 -10 11.1989 24 KVEC( 152) = -2 -2 -16 11.1989 24 KVEC( 153) = 8 -2 -14 11.1989 48 KVEC( 154) = -7 -7 -13 11.2624 24 KVEC( 155) = 11 -5 -11 11.2624 24 KVEC( 156) = -6 -6 -14 11.2834 24 KVEC( 157) = -8 -8 -12 11.3673 24 KVEC( 158) = 0 -4 -16 11.3673 24 KVEC( 159) = -5 -5 -15 11.4298 24 KVEC( 160) = 9 -5 -13 11.4298 48 KVEC( 161) = 7 -1 -15 11.4298 48 KVEC( 162) = -2 -4 -16 11.4506 48 KVEC( 163) = 8 -4 -14 11.4506 48 KVEC( 164) = 10 -6 -12 11.5333 48 KVEC( 165) = -9 -9 -11 11.5949 24 KVEC( 166) = 7 -3 -15 11.5949 48 KVEC( 167) = -4 -4 -16 11.6969 24 KVEC( 168) = 12 0 -12 11.6969 12 KVEC( 169) = -1 -1 -17 11.7576 24 KVEC( 170) = 11 -7 -11 11.7576 24 KVEC( 171) = 11 -1 -13 11.7576 48 KVEC( 172) = 6 0 -16 11.7778 24 KVEC( 173) = 12 -2 -12 11.7778 24 KVEC( 174) = 8 -6 -14 11.8582 48 KVEC( 175) = 6 -2 -16 11.8582 48 KVEC( 176) = 10 0 -14 11.8582 24 KVEC( 177) = -1 -3 -17 11.9182 48 KVEC( 178) = 7 -5 -15 11.9182 48 KVEC( 179) = 9 -7 -13 11.9182 48 KVEC( 180) = 11 -3 -13 11.9182 48 KVEC( 181) = -10 -10 -10 11.9381 8 KVEC( 182) = 10 -2 -14 11.9381 48 SIZE INCLUDING STAR MEMBERS = 5577 time in recpr: 3.000000000000000E-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 0.798670952119003 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 14 highest energy: 0.816622051796579 Bandranges (emin - emax) and occupancy: band 1 -1.7567669911 -1.7146769008 0.100000D+01 band 2 -1.7567669911 -1.7146769008 0.100000D+01 band 3 -0.6209798231 -0.5236908989 0.100000D+01 band 4 -0.6209798231 -0.5236908989 0.100000D+01 band 5 -0.4589651192 -0.3219598668 0.100000D+01 band 6 -0.4589651192 -0.3219598668 0.100000D+01 band 7 -0.4154417037 -0.3219598644 0.100000D+01 band 8 -0.4154417037 -0.3219598644 0.100000D+01 band 9 0.5754962082 0.7607866118 0.100000D+01 band 10 0.5754962082 0.7607866118 0.100000D+01 band 11 0.6507434162 0.8166220518 0.970455D+00 band 12 0.6507434162 0.8166220518 0.970455D+00 band 13 0.7800768506 0.8334824944 0.295452D-01 band 14 0.7800768506 0.8334824944 0.295452D-01 band 15 0.8166720041 0.8367096698 0.000000D+00 band 16 0.8166720041 0.8367096698 0.000000D+00 band 17 0.8356434442 0.8520090580 0.000000D+00 band 18 0.8356434442 0.8520090580 0.000000D+00 band 19 0.8463898995 0.8775540030 0.000000D+00 band 20 0.8463898995 0.8775540030 0.000000D+00 band 21 0.8504439518 0.8839218059 0.000000D+00 band 22 0.8504439518 0.8839218059 0.000000D+00 band 23 0.8584281729 0.8844362950 0.000000D+00 band 24 0.8584281729 0.8844362950 0.000000D+00 band 25 0.8689478335 0.9441984052 0.000000D+00 band 26 0.8689478335 0.9441984052 0.000000D+00 band 27 0.9051395376 1.2868038621 0.000000D+00 band 28 0.9051395376 1.2868038621 0.000000D+00 band 29 0.9278757931 1.3553641025 0.000000D+00 band 30 0.9278757931 1.3553641025 0.000000D+00 band 31 1.0521828613 1.4146524679 0.000000D+00 band 32 1.0521828613 1.4146524679 0.000000D+00 band 33 1.1441532106 1.4953273609 0.000000D+00 band 34 1.1441532106 1.4953273609 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.525496208186327 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.79867 wmist 23.9999999990597 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 Ce 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 Ce ENERGY PARAMETERS ARE -1.76 -0.42 0.44 0.82 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 0.157632E+00 -0.223145E+00 -0.362768E+00 -0.501466E+00 0.224611E+00 4 4 4 0 0.157632E+00 -0.223145E+00 -0.362768E+00 -0.501466E+00 0.224611E+00 4 4 4 1 -0.203048E+00 0.289998E+00 0.277923E+00 0.391101E+00 0.133527E+00 3 3 3 1 -0.203048E+00 0.289998E+00 0.277923E+00 0.391101E+00 0.133527E+00 3 3 3 2 0.457395E+00 -0.252033E-02 -0.138572E+00 -0.349068E+00 0.317567E-01 2 2 2 2 0.457395E+00 -0.252033E-02 -0.138572E+00 -0.349068E+00 0.317567E-01 2 2 2 3 0.119257E+00 -0.109761E+00 -0.748208E+00 -0.653445E+00 0.127713E+01 0 0 0 3 0.119257E+00 -0.109761E+00 -0.748208E+00 -0.653445E+00 0.127713E+01 0 0 0 4 0.771972E+00 0.103202E+01 -0.486420E-01 -0.272287E+00 0.304215E-02 0 0 0 4 0.771972E+00 0.103202E+01 -0.486420E-01 -0.272287E+00 0.304215E-02 0 0 0 5 0.869459E+00 0.157128E+01 -0.342919E-01 -0.245988E+00 0.121736E-02 0 0 0 5 0.869459E+00 0.157128E+01 -0.342919E-01 -0.245988E+00 0.121736E-02 0 0 0 6 0.949218E+00 0.213281E+01 -0.266648E-01 -0.228462E+00 0.633026E-03 0 0 0 6 0.949218E+00 0.213281E+01 -0.266648E-01 -0.228462E+00 0.633026E-03 0 0 0 7 0.101971E+01 0.272558E+01 -0.217374E-01 -0.214991E+00 0.372456E-03 0 0 0 7 0.101971E+01 0.272558E+01 -0.217374E-01 -0.214991E+00 0.372456E-03 0 0 0 8 0.108410E+01 0.335128E+01 -0.182539E-01 -0.203992E+00 0.236676E-03 0 0 0 8 0.108410E+01 0.335128E+01 -0.182539E-01 -0.203992E+00 0.236676E-03 0 0 0 0 -0.457588E+00 -0.523395E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.97945 0.42559 0.00000 LO COEFFICIENT: l,A,B,C 0 0.81551 0.00000 0.28093 1 0.123890E-01 0.526192E+00 0 4 0 LO COEFFICIENT: l,A,B,C 1 0.96616 0.70587 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05764 0.00000 0.94462 LO COEFFICIENT: l,A,B,C 2 0.86194 2.84509 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98416 0.15687 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: 9.097416 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: 1.9129 -1.7224 5.1738 -0.4670 0.0066 -0.4679 0.0020 -0.4670 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: 0.1007 0.6978 0.0842 0.7332 0.8770 0.7200 0.9387 0.7639 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): 0.1 0.1 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: -3.343584 max k indices: 4 4 4 n,iff1,iff2,iff3 65 24 24 24 FORCE-CALCULATION: F 182 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 5 =====>>> CPU TIME SUMMARY TOTAL : 1.0 ... 100. PERCENT PART FERMI : 0.0 ... 4. PERCENT PART CLM : 0.3 ... 31. PERCENT PART FOURIR : 0.7 ... 65. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 1.1 ... 100. PERCENT PART FERMI : 0.1 ... 5. PERCENT PART CLM : 0.4 ... 33. PERCENT PART FOURIR : 0.7 ... 63. PERCENT