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 = CmC-PM LATTICE = F LATTICE CONSTANTS ARE = 9.4108400 9.4108400 9.4108400 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 195 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 195 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1564 8 KVEC( 3) = 0 0 -2 1.3353 6 KVEC( 4) = 0 -2 -2 1.8884 12 KVEC( 5) = -1 -1 -3 2.2144 24 KVEC( 6) = -2 -2 -2 2.3128 8 KVEC( 7) = 0 0 -4 2.6706 6 KVEC( 8) = -1 -3 -3 2.9102 24 KVEC( 9) = 0 -2 -4 2.9858 24 KVEC( 10) = -2 -2 -4 3.2708 24 KVEC( 11) = -3 -3 -3 3.4692 8 KVEC( 12) = -1 -1 -5 3.4692 24 KVEC( 13) = 0 -4 -4 3.7768 12 KVEC( 14) = -1 -3 -5 3.9499 48 KVEC( 15) = -2 -4 -4 4.0059 24 KVEC( 16) = 0 0 -6 4.0059 6 KVEC( 17) = 0 -2 -6 4.2226 24 KVEC( 18) = -3 -3 -5 4.3781 24 KVEC( 19) = -2 -2 -6 4.4287 24 KVEC( 20) = -4 -4 -4 4.6256 8 KVEC( 21) = -1 -5 -5 4.7680 24 KVEC( 22) = -1 -1 -7 4.7680 24 KVEC( 23) = 0 -4 -6 4.8145 24 KVEC( 24) = -2 -4 -6 4.9963 48 KVEC( 25) = -3 -5 -5 5.1283 24 KVEC( 26) = -1 -3 -7 5.1283 48 KVEC( 27) = 0 0 -8 5.3412 6 KVEC( 28) = -3 -3 -7 5.4650 24 KVEC( 29) = -4 -4 -6 5.5056 24 KVEC( 30) = 0 -2 -8 5.5056 24 KVEC( 31) = 0 -6 -6 5.6652 12 KVEC( 32) = -2 -2 -8 5.6652 24 KVEC( 33) = -1 -5 -7 5.7821 48 KVEC( 34) = -5 -5 -5 5.7821 8 KVEC( 35) = -2 -6 -6 5.8205 24 KVEC( 36) = 0 -4 -8 5.9717 24 KVEC( 37) = -3 -5 -7 6.0826 48 KVEC( 38) = -1 -1 -9 6.0826 24 KVEC( 39) = -2 -4 -8 6.1192 48 KVEC( 40) = -4 -6 -6 6.2632 24 KVEC( 41) = -1 -3 -9 6.3690 48 KVEC( 42) = -4 -4 -8 6.5416 24 KVEC( 43) = -1 -7 -7 6.6431 24 KVEC( 44) = -5 -5 -7 6.6431 24 KVEC( 45) = -3 -3 -9 6.6431 24 KVEC( 46) = 0 -6 -8 6.6765 24 KVEC( 47) = 0 0 -10 6.6765 6 KVEC( 48) = -2 -6 -8 6.8088 48 KVEC( 49) = 0 -2 -10 6.8088 24 KVEC( 50) = -3 -7 -7 6.9063 24 KVEC( 51) = -1 -5 -9 6.9063 48 KVEC( 52) = -6 -6 -6 6.9385 8 KVEC( 53) = -2 -2 -10 6.9385 24 KVEC( 54) = -3 -5 -9 7.1598 48 KVEC( 55) = -4 -6 -8 7.1909 48 KVEC( 56) = 0 -4 -10 7.1909 24 KVEC( 57) = -2 -4 -10 7.3138 48 KVEC( 58) = -5 -7 -7 7.4046 24 KVEC( 59) = -1 -1 -11 7.4046 24 KVEC( 60) = 0 -8 -8 7.5536 12 KVEC( 61) = -1 -7 -9 7.6416 48 KVEC( 62) = -5 -5 -9 7.6416 24 KVEC( 63) = -1 -3 -11 7.6416 48 KVEC( 64) = -2 -8 -8 7.6708 24 KVEC( 65) = -4 -4 -10 7.6708 24 KVEC( 66) = 0 -6 -10 7.7861 24 KVEC( 67) = -6 -6 -8 7.7861 24 KVEC( 68) = -3 -7 -9 7.8715 48 KVEC( 69) = -3 -3 -11 7.8715 24 KVEC( 70) = -2 -6 -10 7.8998 48 KVEC( 71) = -4 -8 -8 8.0118 24 KVEC( 72) = 0 0 -12 8.0118 6 KVEC( 73) = -1 -5 -11 8.0949 48 KVEC( 74) = -7 -7 -7 8.0949 8 KVEC( 75) = 0 -2 -12 8.1224 24 KVEC( 76) = -4 -6 -10 8.2314 48 KVEC( 77) = -2 -2 -12 8.2314 24 KVEC( 78) = -5 -7 -9 8.3122 48 KVEC( 79) = -3 -5 -11 8.3122 48 KVEC( 80) = 0 -4 -12 8.4452 24 KVEC( 81) = -1 -9 -9 8.5240 24 KVEC( 82) = 0 -8 -10 8.5501 24 KVEC( 83) = -6 -8 -8 8.5501 24 KVEC( 84) = -2 -4 -12 8.5501 48 KVEC( 85) = -2 -8 -10 8.6538 48 KVEC( 86) = -3 -9 -9 8.7307 24 KVEC( 87) = -1 -7 -11 8.7307 48 KVEC( 88) = -5 -5 -11 8.7307 24 KVEC( 89) = -1 -1 -13 8.7307 24 KVEC( 90) = -6 -6 -10 8.7562 24 KVEC( 91) = -4 -4 -12 8.8574 24 KVEC( 92) = -3 -7 -11 8.9326 48 KVEC( 93) = -7 -7 -9 8.9326 24 KVEC( 94) = -1 -3 -13 8.9326 48 KVEC( 95) = -4 -8 -10 8.9575 48 KVEC( 96) = 0 -6 -12 8.9575 24 KVEC( 97) = -2 -6 -12 9.0565 48 KVEC( 98) = -5 -9 -9 9.1300 24 KVEC( 99) = -3 -3 -13 9.1300 24 KVEC( 100) = -8 -8 -8 9.2513 8 KVEC( 101) = -5 -7 -11 9.3233 48 KVEC( 102) = -1 -5 -13 9.3233 48 KVEC( 103) = -4 -6 -12 9.3472 48 KVEC( 104) = 0 0 -14 9.3472 6 KVEC( 105) = 0 -10 -10 9.4421 12 KVEC( 106) = -6 -8 -10 9.4421 48 KVEC( 107) = 0 -2 -14 9.4421 24 KVEC( 108) = -1 -9 -11 9.5126 48 KVEC( 109) = -3 -5 -13 9.5126 48 KVEC( 110) = -2 -10 -10 9.5360 24 KVEC( 111) = -2 -2 -14 9.5360 24 KVEC( 112) = 0 -8 -12 9.6290 24 KVEC( 113) = -3 -9 -11 9.6982 48 KVEC( 114) = -7 -9 -9 9.6982 24 KVEC( 115) = -2 -8 -12 9.7212 48 KVEC( 116) = 0 -4 -14 9.7212 24 KVEC( 117) = -4 -10 -10 9.8125 24 KVEC( 118) = -6 -6 -12 9.8125 24 KVEC( 119) = -2 -4 -14 9.8125 48 KVEC( 120) = -1 -7 -13 9.8804 48 KVEC( 121) = -7 -7 -11 9.8804 24 KVEC( 122) = -5 -5 -13 9.8804 24 KVEC( 123) = -4 -8 -12 9.9925 48 KVEC( 124) = -5 -9 -11 10.0592 48 KVEC( 125) = -3 -7 -13 10.0592 48 KVEC( 126) = -1 -1 -15 10.0592 24 KVEC( 127) = -8 -8 -10 10.0814 24 KVEC( 128) = -4 -4 -14 10.0814 24 KVEC( 129) = 0 -6 -14 10.1694 24 KVEC( 130) = -1 -3 -15 10.2349 48 KVEC( 131) = -6 -10 -10 10.2567 24 KVEC( 132) = -2 -6 -14 10.2567 48 KVEC( 133) = -1 -11 -11 10.4077 24 KVEC( 134) = -5 -7 -13 10.4077 48 KVEC( 135) = -9 -9 -9 10.4077 8 KVEC( 136) = -3 -3 -15 10.4077 24 KVEC( 137) = 0 -10 -12 10.4291 24 KVEC( 138) = -6 -8 -12 10.4291 48 KVEC( 139) = -2 -10 -12 10.5142 48 KVEC( 140) = -4 -6 -14 10.5142 48 KVEC( 141) = -3 -11 -11 10.5776 24 KVEC( 142) = -1 -9 -13 10.5776 48 KVEC( 143) = -7 -9 -11 10.5776 48 KVEC( 144) = -1 -5 -15 10.5776 48 KVEC( 145) = 0 0 -16 10.6825 6 KVEC( 146) = -3 -9 -13 10.7449 48 KVEC( 147) = -3 -5 -15 10.7449 48 KVEC( 148) = -4 -10 -12 10.7656 48 KVEC( 149) = 0 -8 -14 10.7656 24 KVEC( 150) = 0 -2 -16 10.7656 24 KVEC( 151) = -2 -8 -14 10.8481 48 KVEC( 152) = -8 -10 -10 10.8481 24 KVEC( 153) = -2 -2 -16 10.8481 24 KVEC( 154) = -5 -11 -11 10.9096 24 KVEC( 155) = -7 -7 -13 10.9096 24 KVEC( 156) = -6 -6 -14 10.9300 24 KVEC( 157) = -8 -8 -12 11.0112 24 KVEC( 158) = 0 -4 -16 11.0112 24 KVEC( 159) = -5 -9 -13 11.0718 48 KVEC( 160) = -1 -7 -15 11.0718 48 KVEC( 161) = -5 -5 -15 11.0718 24 KVEC( 162) = -4 -8 -14 11.0919 48 KVEC( 163) = -2 -4 -16 11.0919 48 KVEC( 164) = -6 -10 -12 11.1720 48 KVEC( 165) = -3 -7 -15 11.2317 48 KVEC( 166) = -9 -9 -11 11.2317 24 KVEC( 167) = -4 -4 -16 11.3305 24 KVEC( 168) = 12 0 -12 11.3305 12 KVEC( 169) = -7 -11 -11 11.3893 24 KVEC( 170) = -1 -1 -17 11.3893 24 KVEC( 171) = 11 -1 -13 11.3893 48 KVEC( 172) = 0 -6 -16 11.4089 24 KVEC( 173) = 12 -2 -12 11.4089 24 KVEC( 174) = -6 -8 -14 11.4868 48 KVEC( 175) = -2 -6 -16 11.4868 48 KVEC( 176) = 10 0 -14 11.4868 24 KVEC( 177) = -7 -9 -13 11.5448 48 KVEC( 178) = -5 -7 -15 11.5448 48 KVEC( 179) = -1 -3 -17 11.5448 48 KVEC( 180) = 11 -3 -13 11.5448 48 KVEC( 181) = -10 -10 -10 11.5641 8 KVEC( 182) = 10 -2 -14 11.5641 48 KVEC( 183) = 12 -4 -12 11.6409 24 KVEC( 184) = -3 -3 -17 11.6982 24 KVEC( 185) = 9 -1 -15 11.6982 48 KVEC( 186) = -8 -10 -12 11.7173 48 KVEC( 187) = -4 -6 -16 11.7173 48 KVEC( 188) = 10 -4 -14 11.7931 48 KVEC( 189) = -1 -5 -17 11.8497 48 KVEC( 190) = 9 -3 -15 11.8497 48 KVEC( 191) = 11 -5 -13 11.8497 48 KVEC( 192) = 8 0 -16 11.9434 24 KVEC( 193) = -7 -7 -15 11.9992 24 KVEC( 194) = -9 -11 -11 11.9992 24 KVEC( 195) = -3 -5 -17 11.9992 48 SIZE INCLUDING STAR MEMBERS = 6081 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 0.814433329091486 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... k-pnt spin band energy old/new occ. 1 1 19 0.820686 -0.000115/-0.000060 1 1 19 0.820686 -0.000115/-0.000060 1 1 19 0.820686 -0.000005/-0.000060 1 1 19 0.820686 -0.000005/-0.000060 number of occupied bands: 24 highest energy: 0.820685883516573 Bandranges (emin - emax) and occupancy: band 1 -2.8192193449 -2.8119205963 0.100000D+01 band 2 -2.8192193449 -2.8119205963 0.100000D+01 band 3 -1.2992907762 -1.2764925442 0.100000D+01 band 4 -1.2992907762 -1.2764925442 0.100000D+01 band 5 -0.5036741770 -0.3780087136 0.100000D+01 band 6 -0.5036741770 -0.3780087136 0.100000D+01 band 7 -0.4573779997 -0.3780086952 0.100000D+01 band 8 -0.4573779997 -0.3780086952 0.100000D+01 band 9 0.0267654622 0.2911123149 0.100000D+01 band 10 0.0267654622 0.2911123149 0.100000D+01 band 11 0.4726249741 0.6814417483 0.100000D+01 band 12 0.4726249741 0.6814417483 0.100000D+01 band 13 0.6463280034 0.6966289220 0.100000D+01 band 14 0.6463280034 0.6966289220 0.100000D+01 band 15 0.6565149865 0.7244863553 0.100000D+01 band 16 0.6565149865 0.7244863553 0.100000D+01 band 17 0.7136538368 0.7381796130 0.100000D+01 band 18 0.7136538368 0.7381796130 0.100000D+01 band 19 0.7223094315 0.8206858823 0.999115D+00 band 20 0.7223094315 0.8206858823 0.999115D+00 band 21 0.7332378752 0.8206858835 0.993544D+00 band 22 0.7332378752 0.8206858835 0.993544D+00 band 23 0.8134410777 0.8232332108 0.734110D-02 band 24 0.8134410777 0.8232332108 0.734110D-02 band 25 0.8235749690 1.0015094617 0.000000D+00 band 26 0.8235749690 1.0015094617 0.000000D+00 band 27 0.8273747708 1.0015094623 0.000000D+00 band 28 0.8273747708 1.0015094623 0.000000D+00 band 29 0.8481778676 1.0336277247 0.000000D+00 band 30 0.8481778676 1.0336277247 0.000000D+00 band 31 0.9709584205 1.2967704736 0.000000D+00 band 32 0.9709584205 1.2967704736 0.000000D+00 band 33 1.0398896690 1.4180615913 0.000000D+00 band 34 1.0398896690 1.4180615913 0.000000D+00 band 35 1.0473095199 1.4931072357 0.000000D+00 band 36 1.0473095199 1.4931072357 0.000000D+00 band 37 1.2016920884 1.4971412810 0.000000D+00 band 38 1.2016920884 1.4971412810 0.000000D+00 band 39 1.2016920886 1.4924700972 0.000000D+00 band 40 1.2016920886 1.4924700972 0.000000D+00 band 41 1.2181239897 1.4945845347 0.000000D+00 band 42 1.2181239897 1.4945845347 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.422624974123701 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.81443 wmist 43.9999999970306 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 Cm 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 Cm ENERGY PARAMETERS ARE 0.59 -0.61 0.59 0.76 0.59 0.59 0.59 ENERGY PARAMETERS ARE 0.59 0.59 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.563941E+00 0.226894E+00 -0.363520E-01 -0.302938E+00 0.244103E-01 6 6 6 0 0.563941E+00 0.226894E+00 -0.363520E-01 -0.302938E+00 0.244103E-01 6 6 6 1 0.195834E+00 -0.276782E+00 -0.292527E+00 -0.416861E+00 0.142252E+00 4 4 4 1 0.195834E+00 -0.276782E+00 -0.292527E+00 -0.416861E+00 0.142252E+00 4 4 4 2 -0.469713E+00 0.552356E-02 0.130790E+00 0.344639E+00 0.266608E-01 3 3 3 2 -0.469713E+00 0.552356E-02 0.130790E+00 0.344639E+00 0.266608E-01 3 3 3 3 -0.128339E+00 0.132319E+00 0.617476E+00 0.630698E+00 0.766378E+00 1 1 1 3 -0.128339E+00 0.132319E+00 0.617476E+00 0.630698E+00 0.766378E+00 1 1 1 4 0.766446E+00 0.985650E+00 -0.520928E-01 -0.279129E+00 0.368835E-02 0 0 0 4 0.766446E+00 0.985650E+00 -0.520928E-01 -0.279129E+00 0.368835E-02 0 0 0 5 0.871999E+00 0.154970E+01 -0.350889E-01 -0.248813E+00 0.127061E-02 0 0 0 5 0.871999E+00 0.154970E+01 -0.350889E-01 -0.248813E+00 0.127061E-02 0 0 0 6 0.954965E+00 0.212805E+01 -0.270019E-01 -0.230420E+00 0.640643E-03 0 0 0 6 0.954965E+00 0.212805E+01 -0.270019E-01 -0.230420E+00 0.640643E-03 0 0 0 7 0.102754E+01 0.273630E+01 -0.219078E-01 -0.216558E+00 0.371871E-03 0 0 0 7 0.102754E+01 0.273630E+01 -0.219078E-01 -0.216558E+00 0.371871E-03 0 0 0 8 0.109351E+01 0.337724E+01 -0.183468E-01 -0.205331E+00 0.234498E-03 0 0 0 8 0.109351E+01 0.337724E+01 -0.183468E-01 -0.205331E+00 0.234498E-03 0 0 0 0 -0.112643E+00 0.166192E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.38139 5.91670 0.00000 LO COEFFICIENT: l,A,B,C 0 0.18832 0.00000 0.94281 1 -0.178506E+00 -0.618035E+00 0 5 0 1 0.153683E+00 -0.246636E+00 0** 0 LO COEFFICIENT: l,A,B,C 1 0.96957 0.64908 0.00000 LO COEFFICIENT: l,A,B,C 1 0.49261 0.00000 0.54043 LO COEFFICIENT: l,A,B,C 1 2.82533 0.00000 -3.60023 LO COEFFICIENT: l,A,B,C 2 0.86262 3.09800 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98385 0.20449 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: 14.989176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1018 5.5922 0.7030 6.5845 0.0000 0.0000 0.0000 0.3742 0.3288 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: 2.0054 -2.7596 5.3658 -0.7256 0.0795 0.1512 0.0309 0.1815 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: 0.0964 0.5842 0.2263 0.7107 0.6235 0.6904 6.5536 0.7205 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 NOT EQUIV ATOM C 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 C ENERGY PARAMETERS ARE -0.52 0.59 0.59 0.59 0.59 0.59 0.59 ENERGY PARAMETERS ARE 0.59 0.59 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.470810E+00 0.624829E-03 0.220303E+00 0.438547E+00 0.699098E-01 1 1 1 0 -0.470810E+00 0.624829E-03 0.220303E+00 0.438547E+00 0.699098E-01 1 1 1 1 0.380901E+00 -0.170760E+00 -0.278306E+00 -0.417682E+00 0.123004E+00 0 0 0 1 0.380901E+00 -0.170760E+00 -0.278306E+00 -0.417682E+00 0.123004E+00 0 0 0 2 0.738083E+00 0.478452E+00 -0.802020E-01 -0.331923E+00 0.713428E-02 0 0 0 2 0.738083E+00 0.478452E+00 -0.802020E-01 -0.331923E+00 0.713428E-02 0 0 0 3 0.879635E+00 0.104960E+01 -0.507515E-01 -0.295439E+00 0.226661E-02 0 0 0 3 0.879635E+00 0.104960E+01 -0.507515E-01 -0.295439E+00 0.226661E-02 0 0 0 4 0.989920E+00 0.167221E+01 -0.369974E-01 -0.271206E+00 0.101605E-02 0 0 0 4 0.989920E+00 0.167221E+01 -0.369974E-01 -0.271206E+00 0.101605E-02 0 0 0 5 0.108549E+01 0.235362E+01 -0.287976E-01 -0.252769E+00 0.535759E-03 0 0 0 5 0.108549E+01 0.235362E+01 -0.287976E-01 -0.252769E+00 0.535759E-03 0 0 0 6 0.117173E+01 0.309237E+01 -0.233337E-01 -0.237895E+00 0.312291E-03 0 0 0 6 0.117173E+01 0.309237E+01 -0.233337E-01 -0.237895E+00 0.312291E-03 0 0 0 7 0.125122E+01 0.388564E+01 -0.194423E-01 -0.225481E+00 0.195260E-03 0 0 0 7 0.125122E+01 0.388564E+01 -0.194423E-01 -0.225481E+00 0.195260E-03 0 0 0 8 0.132549E+01 0.473058E+01 -0.165419E-01 -0.214882E+00 0.128692E-03 0 0 0 8 0.132549E+01 0.473058E+01 -0.165419E-01 -0.214882E+00 0.128692E-03 0 0 0 0 -0.189558E+00 0.424510E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87062 1.86061 0.00000 LO COEFFICIENT: l,A,B,C 0 0.63511 0.00000 -1.57745 LO COEFFICIENT: l,A,B,C 1 0.90152 1.23386 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: 4.194253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5138 2.5689 0.0814 0.0214 0.0000 0.0000 0.0000 0.0352 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: 1.4679 0.1302 0.1001 -0.4035 0.0263 -0.5732 0.0087 -0.6800 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: 0.0459 0.6557 2.4689 0.6674 0.0551 0.7441 0.0128 0.7203 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): 0.3 0.3 reduced (cpu): 0.0 0.0 ilm-tot loop (cpu): 0.4 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 VALENCE CHARGE INSIDE UNIT CELL = 22.000000 SUM OF EIGENVALUES: -1.243232 max k indices: 6 6 6 n,iff1,iff2,iff3 259 30 30 30 FORCE-CALCULATION: F 195 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 3.2 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 25. PERCENT PART FOURIR : 2.4 ... 73. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 3.3 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.9 ... 26. PERCENT PART FOURIR : 2.4 ... 72. PERCENT