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 = UN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.2407640 9.2407640 9.2407640 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 10 10 10 187 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 187 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1777 8 KVEC( 3) = 0 0 -2 1.3599 6 KVEC( 4) = 0 -2 -2 1.9232 12 KVEC( 5) = -1 -1 -3 2.2551 24 KVEC( 6) = -2 -2 -2 2.3554 8 KVEC( 7) = 0 0 -4 2.7198 6 KVEC( 8) = -1 -3 -3 2.9638 24 KVEC( 9) = 0 -2 -4 3.0408 24 KVEC( 10) = -2 -2 -4 3.3310 24 KVEC( 11) = -3 -3 -3 3.5331 8 KVEC( 12) = -1 -1 -5 3.5331 24 KVEC( 13) = 0 -4 -4 3.8463 12 KVEC( 14) = -1 -3 -5 4.0226 48 KVEC( 15) = -2 -4 -4 4.0797 24 KVEC( 16) = 0 0 -6 4.0797 6 KVEC( 17) = 0 -2 -6 4.3003 24 KVEC( 18) = -3 -3 -5 4.4587 24 KVEC( 19) = -2 -2 -6 4.5102 24 KVEC( 20) = -4 -4 -4 4.7108 8 KVEC( 21) = -1 -5 -5 4.8558 24 KVEC( 22) = -1 -1 -7 4.8558 24 KVEC( 23) = 0 -4 -6 4.9031 24 KVEC( 24) = -2 -4 -6 5.0882 48 KVEC( 25) = -3 -5 -5 5.2227 24 KVEC( 26) = -1 -3 -7 5.2227 48 KVEC( 27) = 0 0 -8 5.4395 6 KVEC( 28) = -3 -3 -7 5.5656 24 KVEC( 29) = -4 -4 -6 5.6069 24 KVEC( 30) = 0 -2 -8 5.6069 24 KVEC( 31) = 0 -6 -6 5.7695 12 KVEC( 32) = -2 -2 -8 5.7695 24 KVEC( 33) = -1 -5 -7 5.8885 48 KVEC( 34) = -5 -5 -5 5.8885 8 KVEC( 35) = -2 -6 -6 5.9276 24 KVEC( 36) = 0 -4 -8 6.0816 24 KVEC( 37) = -3 -5 -7 6.1946 48 KVEC( 38) = -1 -1 -9 6.1946 24 KVEC( 39) = -2 -4 -8 6.2318 48 KVEC( 40) = -4 -6 -6 6.3784 24 KVEC( 41) = -1 -3 -9 6.4862 48 KVEC( 42) = -4 -4 -8 6.6620 24 KVEC( 43) = -1 -7 -7 6.7653 24 KVEC( 44) = -5 -5 -7 6.7653 24 KVEC( 45) = -3 -3 -9 6.7653 24 KVEC( 46) = 0 -6 -8 6.7994 24 KVEC( 47) = 0 0 -10 6.7994 6 KVEC( 48) = -2 -6 -8 6.9341 48 KVEC( 49) = 0 -2 -10 6.9341 24 KVEC( 50) = -3 -7 -7 7.0334 24 KVEC( 51) = -1 -5 -9 7.0334 48 KVEC( 52) = -6 -6 -6 7.0662 8 KVEC( 53) = -2 -2 -10 7.0662 24 KVEC( 54) = -3 -5 -9 7.2916 48 KVEC( 55) = -4 -6 -8 7.3232 48 KVEC( 56) = 0 -4 -10 7.3232 24 KVEC( 57) = -2 -4 -10 7.4484 48 KVEC( 58) = -5 -7 -7 7.5409 24 KVEC( 59) = -1 -1 -11 7.5409 24 KVEC( 60) = 0 -8 -8 7.6927 12 KVEC( 61) = -1 -7 -9 7.7823 48 KVEC( 62) = -5 -5 -9 7.7823 24 KVEC( 63) = -1 -3 -11 7.7823 48 KVEC( 64) = -2 -8 -8 7.8119 24 KVEC( 65) = -4 -4 -10 7.8119 24 KVEC( 66) = 0 -6 -10 7.9294 24 KVEC( 67) = -6 -6 -8 7.9294 24 KVEC( 68) = -3 -7 -9 8.0164 48 KVEC( 69) = -3 -3 -11 8.0164 24 KVEC( 70) = -2 -6 -10 8.0452 48 KVEC( 71) = -4 -8 -8 8.1593 24 KVEC( 72) = 0 0 -12 8.1593 6 KVEC( 73) = -1 -5 -11 8.2439 48 KVEC( 74) = -7 -7 -7 8.2439 8 KVEC( 75) = 0 -2 -12 8.2719 24 KVEC( 76) = -4 -6 -10 8.3829 48 KVEC( 77) = -2 -2 -12 8.3829 24 KVEC( 78) = -5 -7 -9 8.4652 48 KVEC( 79) = -3 -5 -11 8.4652 48 KVEC( 80) = 0 -4 -12 8.6007 24 KVEC( 81) = -1 -9 -9 8.6809 24 KVEC( 82) = 0 -8 -10 8.7075 24 KVEC( 83) = -6 -8 -8 8.7075 24 KVEC( 84) = -2 -4 -12 8.7075 48 KVEC( 85) = -2 -8 -10 8.8131 48 KVEC( 86) = -3 -9 -9 8.8914 24 KVEC( 87) = -1 -7 -11 8.8914 48 KVEC( 88) = -5 -5 -11 8.8914 24 KVEC( 89) = -1 -1 -13 8.8914 24 KVEC( 90) = -6 -6 -10 8.9174 24 KVEC( 91) = -4 -4 -12 9.0205 24 KVEC( 92) = -3 -7 -11 9.0970 48 KVEC( 93) = -7 -7 -9 9.0970 24 KVEC( 94) = -1 -3 -13 9.0970 48 KVEC( 95) = -4 -8 -10 9.1224 48 KVEC( 96) = 0 -6 -12 9.1224 24 KVEC( 97) = -2 -6 -12 9.2232 48 KVEC( 98) = -5 -9 -9 9.2981 24 KVEC( 99) = -3 -3 -13 9.2981 24 KVEC( 100) = -8 -8 -8 9.4216 8 KVEC( 101) = -5 -7 -11 9.4949 48 KVEC( 102) = -1 -5 -13 9.4949 48 KVEC( 103) = -4 -6 -12 9.5192 48 KVEC( 104) = 0 0 -14 9.5192 6 KVEC( 105) = 0 -10 -10 9.6158 12 KVEC( 106) = -6 -8 -10 9.6158 48 KVEC( 107) = 0 -2 -14 9.6158 24 KVEC( 108) = -1 -9 -11 9.6877 48 KVEC( 109) = -3 -5 -13 9.6877 48 KVEC( 110) = -2 -10 -10 9.7115 24 KVEC( 111) = -2 -2 -14 9.7115 24 KVEC( 112) = 0 -8 -12 9.8063 24 KVEC( 113) = -3 -9 -11 9.8767 48 KVEC( 114) = -7 -9 -9 9.8767 24 KVEC( 115) = -2 -8 -12 9.9001 48 KVEC( 116) = 0 -4 -14 9.9001 24 KVEC( 117) = -4 -10 -10 9.9931 24 KVEC( 118) = -6 -6 -12 9.9931 24 KVEC( 119) = -2 -4 -14 9.9931 48 KVEC( 120) = -1 -7 -13 10.0622 48 KVEC( 121) = -7 -7 -11 10.0622 24 KVEC( 122) = -5 -5 -13 10.0622 24 KVEC( 123) = -4 -8 -12 10.1764 48 KVEC( 124) = -5 -9 -11 10.2444 48 KVEC( 125) = -3 -7 -13 10.2444 48 KVEC( 126) = -1 -1 -15 10.2444 24 KVEC( 127) = -8 -8 -10 10.2669 24 KVEC( 128) = -4 -4 -14 10.2669 24 KVEC( 129) = 0 -6 -14 10.3566 24 KVEC( 130) = -1 -3 -15 10.4233 48 KVEC( 131) = -6 -10 -10 10.4455 24 KVEC( 132) = -2 -6 -14 10.4455 48 KVEC( 133) = -5 -7 -13 10.5992 48 KVEC( 134) = -9 -9 -9 10.5992 8 KVEC( 135) = -3 -3 -15 10.5992 24 KVEC( 136) = 11 -1 -11 10.5992 24 KVEC( 137) = -6 -8 -12 10.6210 48 KVEC( 138) = 10 0 -12 10.6210 24 KVEC( 139) = -4 -6 -14 10.7077 48 KVEC( 140) = 10 -2 -12 10.7077 48 KVEC( 141) = -7 -9 -11 10.7723 48 KVEC( 142) = -1 -5 -15 10.7723 48 KVEC( 143) = 9 -1 -13 10.7723 48 KVEC( 144) = 11 -3 -11 10.7723 24 KVEC( 145) = 0 0 -16 10.8791 6 KVEC( 146) = -3 -5 -15 10.9426 48 KVEC( 147) = 9 -3 -13 10.9426 48 KVEC( 148) = 0 -2 -16 10.9637 24 KVEC( 149) = 10 -4 -12 10.9637 48 KVEC( 150) = 8 0 -14 10.9637 24 KVEC( 151) = -8 -10 -10 11.0478 24 KVEC( 152) = -2 -2 -16 11.0478 24 KVEC( 153) = 8 -2 -14 11.0478 48 KVEC( 154) = -7 -7 -13 11.1103 24 KVEC( 155) = 11 -5 -11 11.1103 24 KVEC( 156) = -6 -6 -14 11.1311 24 KVEC( 157) = -8 -8 -12 11.2139 24 KVEC( 158) = 0 -4 -16 11.2139 24 KVEC( 159) = -5 -5 -15 11.2756 24 KVEC( 160) = 9 -5 -13 11.2756 48 KVEC( 161) = 7 -1 -15 11.2756 48 KVEC( 162) = -2 -4 -16 11.2960 48 KVEC( 163) = 8 -4 -14 11.2960 48 KVEC( 164) = 10 -6 -12 11.3776 48 KVEC( 165) = -9 -9 -11 11.4384 24 KVEC( 166) = 7 -3 -15 11.4384 48 KVEC( 167) = -4 -4 -16 11.5390 24 KVEC( 168) = 12 0 -12 11.5390 12 KVEC( 169) = -1 -1 -17 11.5989 24 KVEC( 170) = 11 -7 -11 11.5989 24 KVEC( 171) = 11 -1 -13 11.5989 48 KVEC( 172) = 6 0 -16 11.6189 24 KVEC( 173) = 12 -2 -12 11.6189 24 KVEC( 174) = 8 -6 -14 11.6982 48 KVEC( 175) = 6 -2 -16 11.6982 48 KVEC( 176) = 10 0 -14 11.6982 24 KVEC( 177) = -1 -3 -17 11.7573 48 KVEC( 178) = 7 -5 -15 11.7573 48 KVEC( 179) = 9 -7 -13 11.7573 48 KVEC( 180) = 11 -3 -13 11.7573 48 KVEC( 181) = -10 -10 -10 11.7769 8 KVEC( 182) = 10 -2 -14 11.7769 48 KVEC( 183) = 12 -4 -12 11.8552 24 KVEC( 184) = -3 -3 -17 11.9135 24 KVEC( 185) = 9 -1 -15 11.9135 48 KVEC( 186) = 6 -4 -16 11.9329 48 KVEC( 187) = 10 -8 -12 11.9329 48 SIZE INCLUDING STAR MEMBERS = 5769 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 0.991365413661683 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 22 highest energy: 0.998435414177961 Bandranges (emin - emax) and occupancy: band 1 -2.2185347108 -2.1964088390 0.100000D+01 band 2 -2.2185347108 -2.1964088390 0.100000D+01 band 3 -0.9111592032 -0.8573861045 0.100000D+01 band 4 -0.9111592032 -0.8573861045 0.100000D+01 band 5 -0.3885592447 -0.1552401885 0.100000D+01 band 6 -0.3885592447 -0.1552401885 0.100000D+01 band 7 -0.3170614810 -0.1552401825 0.100000D+01 band 8 -0.3170614810 -0.1552401825 0.100000D+01 band 9 -0.1139367597 0.1468527094 0.100000D+01 band 10 -0.1139367597 0.1468527094 0.100000D+01 band 11 0.5157184338 0.7425338645 0.100000D+01 band 12 0.5157184338 0.7425338645 0.100000D+01 band 13 0.6228312462 0.8016879748 0.100000D+01 band 14 0.6228312462 0.8016879748 0.100000D+01 band 15 0.6297057617 0.8760436623 0.100000D+01 band 16 0.6297057617 0.8760436623 0.100000D+01 band 17 0.8242800709 0.9798152011 0.100000D+01 band 18 0.8242800709 0.9798152011 0.100000D+01 band 19 0.9566749779 1.0587190326 0.499916D+00 band 20 0.9566749779 1.0587190326 0.499916D+00 band 21 0.9912219057 1.0587190329 0.835544D-04 band 22 0.9912219057 1.0587190329 0.835544D-04 band 23 1.0459713530 1.0887753445 0.000000D+00 band 24 1.0459713530 1.0887753445 0.000000D+00 band 25 1.0588132237 1.0983020266 0.000000D+00 band 26 1.0588132237 1.0983020266 0.000000D+00 band 27 1.0724058814 1.1253406019 0.000000D+00 band 28 1.0724058814 1.1253406019 0.000000D+00 band 29 1.0939377337 1.1690996235 0.000000D+00 band 30 1.0939377337 1.1690996235 0.000000D+00 band 31 1.1525623959 1.3076960716 0.000000D+00 band 32 1.1525623959 1.3076960716 0.000000D+00 band 33 1.1842713113 1.5005008831 0.000000D+00 band 34 1.1842713113 1.5005008831 0.000000D+00 band 35 1.2019887119 1.5509184187 0.000000D+00 band 36 1.2019887119 1.5509184187 0.000000D+00 band 37 1.2335761842 1.6679496405 0.000000D+00 band 38 1.2335761842 1.6679496405 0.000000D+00 band 39 1.2973009030 1.8382883245 0.000000D+00 band 40 1.2973009030 1.8382883245 0.000000D+00 band 41 1.2973009032 1.9396399713 0.000000D+00 band 42 1.2973009032 1.9396399713 0.000000D+00 band 43 1.8632268661 2.2316920422 0.000000D+00 band 44 1.8632268661 2.2316920422 0.000000D+00 band 45 2.1538634814 2.4767806831 0.000000D+00 band 46 2.1538634814 2.4767806831 0.000000D+00 band 47 2.2335774406 2.4974261723 0.000000D+00 band 48 2.2335774406 2.4974261723 0.000000D+00 band 49 2.3846248167 2.4923581447 0.000000D+00 band 50 2.3846248167 2.4923581447 0.000000D+00 band 51 2.4940325765 2.4940325765 0.000000D+00 band 52 2.4940325765 2.4940325765 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.465718433785565 :NOE : NUMBER OF ELECTRONS = 19.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.99137 wmist 37.9999999995629 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 U 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 U ENERGY PARAMETERS ARE 0.30 -0.41 0.71 0.89 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 0.440959E+00 0.154596E+00 -0.633828E-01 -0.274196E+00 0.321833E-01 6 6 6 0 0.440959E+00 0.154596E+00 -0.633828E-01 -0.274196E+00 0.321833E-01 6 6 6 1 0.123019E+00 -0.136849E+00 -0.407154E+00 -0.450316E+00 0.498259E+00 4 4 4 1 0.123019E+00 -0.136849E+00 -0.407154E+00 -0.450316E+00 0.498259E+00 4 4 4 2 -0.343353E+00 0.720054E-03 0.159910E+00 0.323288E+00 0.743593E-01 3 3 3 2 -0.343353E+00 0.720054E-03 0.159910E+00 0.323288E+00 0.743593E-01 3 3 3 3 -0.187375E+00 0.207151E-02 0.612483E+00 0.586335E+00 0.140850E+01 1 1 1 3 -0.187375E+00 0.207151E-02 0.612483E+00 0.586335E+00 0.140850E+01 1 1 1 4 0.606723E+00 0.741663E+00 -0.496073E-01 -0.243771E+00 0.546865E-02 0 0 0 4 0.606723E+00 0.741663E+00 -0.496073E-01 -0.243771E+00 0.546865E-02 0 0 0 5 0.675539E+00 0.107434E+01 -0.356101E-01 -0.221104E+00 0.222779E-02 0 0 0 5 0.675539E+00 0.107434E+01 -0.356101E-01 -0.221104E+00 0.222779E-02 0 0 0 6 0.732949E+00 0.142327E+01 -0.280738E-01 -0.206101E+00 0.119161E-02 0 0 0 6 0.732949E+00 0.142327E+01 -0.280738E-01 -0.206101E+00 0.119161E-02 0 0 0 7 0.784424E+00 0.179357E+01 -0.230965E-01 -0.194444E+00 0.715474E-03 0 0 0 7 0.784424E+00 0.179357E+01 -0.230965E-01 -0.194444E+00 0.715474E-03 0 0 0 8 0.831889E+00 0.218580E+01 -0.195192E-01 -0.184836E+00 0.461310E-03 0 0 0 8 0.831889E+00 0.218580E+01 -0.195192E-01 -0.184836E+00 0.461310E-03 0 0 0 0 -0.570689E-01 0.748565E-01 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.62528 4.35013 0.00000 LO COEFFICIENT: l,A,B,C 0 0.12597 0.00000 0.97336 1 -0.173193E+00 -0.354755E+00 0 5 0 1 0.917704E-01 -0.119127E+00 0** 0 LO COEFFICIENT: l,A,B,C 1 0.97800 0.29550 0.00000 LO COEFFICIENT: l,A,B,C 1 0.60628 0.00000 0.43064 LO COEFFICIENT: l,A,B,C 1 2.47638 0.00000 -3.31961 LO COEFFICIENT: l,A,B,C 2 0.86296 1.85292 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93996 0.28756 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: 12.476380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.2433 6.0750 1.5343 2.5402 0.0000 0.0000 0.0000 0.6638 0.8704 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: 2.0388 -2.1481 5.6528 -0.4605 0.1443 -0.0682 0.0625 -0.0378 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: 0.2045 0.6206 0.4222 0.7659 1.3900 0.7630 2.4777 0.8972 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM N 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: 0.500 0.500 0.500 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 N ENERGY PARAMETERS ARE -1.15 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 -0.751997E+00 0.102023E+00 0.175000E+00 0.495703E+00 0.162325E-01 1 1 1 0 -0.751997E+00 0.102023E+00 0.175000E+00 0.495703E+00 0.162325E-01 1 1 1 1 0.662097E+00 -0.269328E+00 -0.220347E+00 -0.500382E+00 0.290758E-01 0 0 0 1 0.662097E+00 -0.269328E+00 -0.220347E+00 -0.500382E+00 0.290758E-01 0 0 0 2 0.120129E+01 0.116160E+01 -0.678565E-01 -0.390788E+00 0.196260E-02 0 0 0 2 0.120129E+01 0.116160E+01 -0.678565E-01 -0.390788E+00 0.196260E-02 0 0 0 3 0.142748E+01 0.243066E+01 -0.429790E-01 -0.346822E+00 0.625840E-03 0 0 0 3 0.142748E+01 0.243066E+01 -0.429790E-01 -0.346822E+00 0.625840E-03 0 0 0 4 0.160393E+01 0.381106E+01 -0.313451E-01 -0.318003E+00 0.280779E-03 0 0 0 4 0.160393E+01 0.381106E+01 -0.313451E-01 -0.318003E+00 0.280779E-03 0 0 0 5 0.175693E+01 0.532053E+01 -0.244113E-01 -0.296230E+00 0.148201E-03 0 0 0 5 0.175693E+01 0.532053E+01 -0.244113E-01 -0.296230E+00 0.148201E-03 0 0 0 6 0.189509E+01 0.695646E+01 -0.197904E-01 -0.278731E+00 0.864843E-04 0 0 0 6 0.189509E+01 0.695646E+01 -0.197904E-01 -0.278731E+00 0.864843E-04 0 0 0 7 0.202253E+01 0.871294E+01 -0.164980E-01 -0.264156E+00 0.541378E-04 0 0 0 7 0.202253E+01 0.871294E+01 -0.164980E-01 -0.264156E+00 0.541378E-04 0 0 0 8 0.214165E+01 0.105838E+02 -0.140426E-01 -0.251725E+00 0.357214E-04 0 0 0 8 0.214165E+01 0.105838E+02 -0.140426E-01 -0.251725E+00 0.357214E-04 0 0 0 0 -0.386030E+00 0.929437E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87715 3.76921 0.00000 LO COEFFICIENT: l,A,B,C 0 0.98255 0.00000 -1.91403 LO COEFFICIENT: l,A,B,C 1 0.88998 2.67421 0.00000 atom 2 ncomu 0 lmmax 5 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 2: 3.919766 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.3310 2.5639 0.0225 0.0021 0.0000 0.0000 0.0000 0.0065 0.0159 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: 1.3014 -0.0577 0.0705 -0.2631 0.0054 -0.3660 0.0008 -0.4774 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: 0.0296 0.7313 2.4934 0.7043 0.0170 0.8958 0.0012 0.8675 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 0.3 readvec, read only (cpu,wall): 0.2 0.3 blocked loop (cpu): 0.6 0.7 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.5 0.4 ilm-1 loop (cpu): 0.2 ilm-2 loop (cpu): 0.1 ilm-3 loop (cpu): 0.2 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 = 19.000000 SUM OF EIGENVALUES: -0.277770 QTL-B VALUE .EQ. 6.43329 in Band of energy 0.89472 ATOM= 1 L= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1new max k indices: 8 8 8 n,iff1,iff2,iff3 609 40 40 40 FORCE-CALCULATION: F 187 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 9 9 9 =====>>> CPU TIME SUMMARY TOTAL : 7.2 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.4 ... 19. PERCENT PART FOURIR : 5.8 ... 80. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 7.3 ... 100. PERCENT PART FERMI : 0.1 ... 1. PERCENT PART CLM : 1.5 ... 20. PERCENT PART FOURIR : 5.8 ... 79. PERCENT