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 = NpN-PM LATTICE = F LATTICE CONSTANTS ARE = 9.2539930 9.2539930 9.2539930 NUMBER OF ATOMS IN UNITCELL = 2 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 11 11 11 188 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 188 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = -1 -1 -1 1.1760 8 KVEC( 3) = 0 0 -2 1.3579 6 KVEC( 4) = 0 -2 -2 1.9204 12 KVEC( 5) = -1 -1 -3 2.2519 24 KVEC( 6) = -2 -2 -2 2.3520 8 KVEC( 7) = 0 0 -4 2.7159 6 KVEC( 8) = -1 -3 -3 2.9596 24 KVEC( 9) = 0 -2 -4 3.0364 24 KVEC( 10) = -2 -2 -4 3.3263 24 KVEC( 11) = -3 -3 -3 3.5280 8 KVEC( 12) = -1 -1 -5 3.5280 24 KVEC( 13) = 0 -4 -4 3.8408 12 KVEC( 14) = -1 -3 -5 4.0168 48 KVEC( 15) = -2 -4 -4 4.0738 24 KVEC( 16) = 0 0 -6 4.0738 6 KVEC( 17) = 0 -2 -6 4.2942 24 KVEC( 18) = -3 -3 -5 4.4523 24 KVEC( 19) = -2 -2 -6 4.5038 24 KVEC( 20) = -4 -4 -4 4.7040 8 KVEC( 21) = -1 -5 -5 4.8488 24 KVEC( 22) = -1 -1 -7 4.8488 24 KVEC( 23) = 0 -4 -6 4.8961 24 KVEC( 24) = -2 -4 -6 5.0809 48 KVEC( 25) = -3 -5 -5 5.2153 24 KVEC( 26) = -1 -3 -7 5.2153 48 KVEC( 27) = 0 0 -8 5.4318 6 KVEC( 28) = -3 -3 -7 5.5576 24 KVEC( 29) = -4 -4 -6 5.5989 24 KVEC( 30) = 0 -2 -8 5.5989 24 KVEC( 31) = 0 -6 -6 5.7613 12 KVEC( 32) = -2 -2 -8 5.7613 24 KVEC( 33) = -1 -5 -7 5.8801 48 KVEC( 34) = -5 -5 -5 5.8801 8 KVEC( 35) = -2 -6 -6 5.9191 24 KVEC( 36) = 0 -4 -8 6.0729 24 KVEC( 37) = -3 -5 -7 6.1857 48 KVEC( 38) = -1 -1 -9 6.1857 24 KVEC( 39) = -2 -4 -8 6.2229 48 KVEC( 40) = -4 -6 -6 6.3693 24 KVEC( 41) = -1 -3 -9 6.4770 48 KVEC( 42) = -4 -4 -8 6.6525 24 KVEC( 43) = -1 -7 -7 6.7557 24 KVEC( 44) = -5 -5 -7 6.7557 24 KVEC( 45) = -3 -3 -9 6.7557 24 KVEC( 46) = 0 -6 -8 6.7897 24 KVEC( 47) = 0 0 -10 6.7897 6 KVEC( 48) = -2 -6 -8 6.9242 48 KVEC( 49) = 0 -2 -10 6.9242 24 KVEC( 50) = -3 -7 -7 7.0233 24 KVEC( 51) = -1 -5 -9 7.0233 48 KVEC( 52) = -6 -6 -6 7.0561 8 KVEC( 53) = -2 -2 -10 7.0561 24 KVEC( 54) = -3 -5 -9 7.2811 48 KVEC( 55) = -4 -6 -8 7.3127 48 KVEC( 56) = 0 -4 -10 7.3127 24 KVEC( 57) = -2 -4 -10 7.4377 48 KVEC( 58) = -5 -7 -7 7.5301 24 KVEC( 59) = -1 -1 -11 7.5301 24 KVEC( 60) = 0 -8 -8 7.6817 12 KVEC( 61) = -1 -7 -9 7.7712 48 KVEC( 62) = -5 -5 -9 7.7712 24 KVEC( 63) = -1 -3 -11 7.7712 48 KVEC( 64) = -2 -8 -8 7.8008 24 KVEC( 65) = -4 -4 -10 7.8008 24 KVEC( 66) = 0 -6 -10 7.9181 24 KVEC( 67) = -6 -6 -8 7.9181 24 KVEC( 68) = -3 -7 -9 8.0049 48 KVEC( 69) = -3 -3 -11 8.0049 24 KVEC( 70) = -2 -6 -10 8.0337 48 KVEC( 71) = -4 -8 -8 8.1476 24 KVEC( 72) = 0 0 -12 8.1476 6 KVEC( 73) = -1 -5 -11 8.2321 48 KVEC( 74) = -7 -7 -7 8.2321 8 KVEC( 75) = 0 -2 -12 8.2600 24 KVEC( 76) = -4 -6 -10 8.3709 48 KVEC( 77) = -2 -2 -12 8.3709 24 KVEC( 78) = -5 -7 -9 8.4531 48 KVEC( 79) = -3 -5 -11 8.4531 48 KVEC( 80) = 0 -4 -12 8.5884 24 KVEC( 81) = -1 -9 -9 8.6685 24 KVEC( 82) = 0 -8 -10 8.6951 24 KVEC( 83) = -6 -8 -8 8.6951 24 KVEC( 84) = -2 -4 -12 8.6951 48 KVEC( 85) = -2 -8 -10 8.8005 48 KVEC( 86) = -3 -9 -9 8.8787 24 KVEC( 87) = -1 -7 -11 8.8787 48 KVEC( 88) = -5 -5 -11 8.8787 24 KVEC( 89) = -1 -1 -13 8.8787 24 KVEC( 90) = -6 -6 -10 8.9046 24 KVEC( 91) = -4 -4 -12 9.0076 24 KVEC( 92) = -3 -7 -11 9.0840 48 KVEC( 93) = -7 -7 -9 9.0840 24 KVEC( 94) = -1 -3 -13 9.0840 48 KVEC( 95) = -4 -8 -10 9.1093 48 KVEC( 96) = 0 -6 -12 9.1093 24 KVEC( 97) = -2 -6 -12 9.2100 48 KVEC( 98) = -5 -9 -9 9.2848 24 KVEC( 99) = -3 -3 -13 9.2848 24 KVEC( 100) = -8 -8 -8 9.4081 8 KVEC( 101) = -5 -7 -11 9.4813 48 KVEC( 102) = -1 -5 -13 9.4813 48 KVEC( 103) = -4 -6 -12 9.5056 48 KVEC( 104) = 0 0 -14 9.5056 6 KVEC( 105) = 0 -10 -10 9.6021 12 KVEC( 106) = -6 -8 -10 9.6021 48 KVEC( 107) = 0 -2 -14 9.6021 24 KVEC( 108) = -1 -9 -11 9.6738 48 KVEC( 109) = -3 -5 -13 9.6738 48 KVEC( 110) = -2 -10 -10 9.6976 24 KVEC( 111) = -2 -2 -14 9.6976 24 KVEC( 112) = 0 -8 -12 9.7922 24 KVEC( 113) = -3 -9 -11 9.8626 48 KVEC( 114) = -7 -9 -9 9.8626 24 KVEC( 115) = -2 -8 -12 9.8860 48 KVEC( 116) = 0 -4 -14 9.8860 24 KVEC( 117) = -4 -10 -10 9.9788 24 KVEC( 118) = -6 -6 -12 9.9788 24 KVEC( 119) = -2 -4 -14 9.9788 48 KVEC( 120) = -1 -7 -13 10.0478 48 KVEC( 121) = -7 -7 -11 10.0478 24 KVEC( 122) = -5 -5 -13 10.0478 24 KVEC( 123) = -4 -8 -12 10.1619 48 KVEC( 124) = -5 -9 -11 10.2297 48 KVEC( 125) = -3 -7 -13 10.2297 48 KVEC( 126) = -1 -1 -15 10.2297 24 KVEC( 127) = -8 -8 -10 10.2522 24 KVEC( 128) = -4 -4 -14 10.2522 24 KVEC( 129) = 0 -6 -14 10.3418 24 KVEC( 130) = -1 -3 -15 10.4084 48 KVEC( 131) = -6 -10 -10 10.4305 24 KVEC( 132) = -2 -6 -14 10.4305 48 KVEC( 133) = -1 -11 -11 10.5841 24 KVEC( 134) = -5 -7 -13 10.5841 48 KVEC( 135) = -9 -9 -9 10.5841 8 KVEC( 136) = -3 -3 -15 10.5841 24 KVEC( 137) = 0 -10 -12 10.6059 24 KVEC( 138) = -6 -8 -12 10.6059 48 KVEC( 139) = -2 -10 -12 10.6924 48 KVEC( 140) = -4 -6 -14 10.6924 48 KVEC( 141) = -3 -11 -11 10.7569 24 KVEC( 142) = -1 -9 -13 10.7569 48 KVEC( 143) = -7 -9 -11 10.7569 48 KVEC( 144) = -1 -5 -15 10.7569 48 KVEC( 145) = 0 0 -16 10.8635 6 KVEC( 146) = -3 -9 -13 10.9270 48 KVEC( 147) = -3 -5 -15 10.9270 48 KVEC( 148) = -4 -10 -12 10.9481 48 KVEC( 149) = 0 -8 -14 10.9481 24 KVEC( 150) = 0 -2 -16 10.9481 24 KVEC( 151) = -2 -8 -14 11.0320 48 KVEC( 152) = -8 -10 -10 11.0320 24 KVEC( 153) = -2 -2 -16 11.0320 24 KVEC( 154) = -5 -11 -11 11.0945 24 KVEC( 155) = -7 -7 -13 11.0945 24 KVEC( 156) = -6 -6 -14 11.1152 24 KVEC( 157) = -8 -8 -12 11.1979 24 KVEC( 158) = 0 -4 -16 11.1979 24 KVEC( 159) = -5 -9 -13 11.2594 48 KVEC( 160) = -1 -7 -15 11.2594 48 KVEC( 161) = -5 -5 -15 11.2594 24 KVEC( 162) = -4 -8 -14 11.2799 48 KVEC( 163) = -2 -4 -16 11.2799 48 KVEC( 164) = -6 -10 -12 11.3613 48 KVEC( 165) = -3 -7 -15 11.4220 48 KVEC( 166) = -9 -9 -11 11.4220 24 KVEC( 167) = -4 -4 -16 11.5225 24 KVEC( 168) = 12 0 -12 11.5225 12 KVEC( 169) = -7 -11 -11 11.5824 24 KVEC( 170) = -1 -1 -17 11.5824 24 KVEC( 171) = 11 -1 -13 11.5824 48 KVEC( 172) = 0 -6 -16 11.6022 24 KVEC( 173) = 12 -2 -12 11.6022 24 KVEC( 174) = -6 -8 -14 11.6814 48 KVEC( 175) = -2 -6 -16 11.6814 48 KVEC( 176) = 10 0 -14 11.6814 24 KVEC( 177) = -7 -9 -13 11.7405 48 KVEC( 178) = -5 -7 -15 11.7405 48 KVEC( 179) = -1 -3 -17 11.7405 48 KVEC( 180) = 11 -3 -13 11.7405 48 KVEC( 181) = -10 -10 -10 11.7601 8 KVEC( 182) = 10 -2 -14 11.7601 48 KVEC( 183) = 12 -4 -12 11.8382 24 KVEC( 184) = -3 -3 -17 11.8965 24 KVEC( 185) = 9 -1 -15 11.8965 48 KVEC( 186) = -8 -10 -12 11.9159 48 KVEC( 187) = -4 -6 -16 11.9159 48 KVEC( 188) = 10 -4 -14 11.9930 48 SIZE INCLUDING STAR MEMBERS = 5817 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 1.03182653553106 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 22 highest energy: 1.04446826553917 Bandranges (emin - emax) and occupancy: band 1 -2.2656860405 -2.2481378448 0.100000D+01 band 2 -2.2656860405 -2.2481378448 0.100000D+01 band 3 -0.7637840034 -0.7089175679 0.100000D+01 band 4 -0.7637840034 -0.7089175679 0.100000D+01 band 5 -0.3072384221 -0.0979789731 0.100000D+01 band 6 -0.3072384221 -0.0979789731 0.100000D+01 band 7 -0.2453758228 -0.0979789642 0.100000D+01 band 8 -0.2453758228 -0.0979789642 0.100000D+01 band 9 -0.0341643722 0.2173448138 0.100000D+01 band 10 -0.0341643722 0.2173448138 0.100000D+01 band 11 0.5969354641 0.8314595869 0.100000D+01 band 12 0.5969354641 0.8314595869 0.100000D+01 band 13 0.7137563077 0.8753559017 0.100000D+01 band 14 0.7137563077 0.8753559017 0.100000D+01 band 15 0.7199043334 0.9429489374 0.100000D+01 band 16 0.7199043334 0.9429489374 0.100000D+01 band 17 0.9169257186 1.0179373349 0.100000D+01 band 18 0.9169257186 1.0179373349 0.100000D+01 band 19 1.0158636924 1.1162217796 0.774977D+00 band 20 1.0158636924 1.1162217796 0.774977D+00 band 21 1.0299204272 1.1165481391 0.225023D+00 band 22 1.0299204272 1.1165481391 0.225023D+00 band 23 1.0856132739 1.1165481395 0.000000D+00 band 24 1.0856132739 1.1165481395 0.000000D+00 band 25 1.0966844745 1.1576775209 0.000000D+00 band 26 1.0966844745 1.1576775209 0.000000D+00 band 27 1.1055555961 1.1810039146 0.000000D+00 band 28 1.1055555961 1.1810039146 0.000000D+00 band 29 1.1360076326 1.1958255985 0.000000D+00 band 30 1.1360076326 1.1958255985 0.000000D+00 band 31 1.1937729462 1.3640582990 0.000000D+00 band 32 1.1937729462 1.3640582990 0.000000D+00 band 33 1.2375876975 1.4981071832 0.000000D+00 band 34 1.2375876975 1.4981071832 0.000000D+00 band 35 1.2415804497 1.4969977011 0.000000D+00 band 36 1.2415804497 1.4969977011 0.000000D+00 band 37 1.2627318150 1.4977144944 0.000000D+00 band 38 1.2627318150 1.4977144944 0.000000D+00 band 39 1.3811746492 1.4966103058 0.000000D+00 band 40 1.3811746492 1.4966103058 0.000000D+00 band 41 1.3811746493 1.4805993807 0.000000D+00 band 42 1.3811746493 1.4805993807 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 0.546935464074676 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 1.03183 wmist 39.9999999998040 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 0.81 -0.27 0.81 0.81 0.81 0.81 0.81 ENERGY PARAMETERS ARE 0.81 0.81 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.559080E+00 0.368808E+00 0.944229E-02 -0.294202E+00 0.426465E-01 6 6 6 0 0.559080E+00 0.368808E+00 0.944229E-02 -0.294202E+00 0.426465E-01 6 6 6 1 0.219662E+00 -0.330742E+00 -0.252324E+00 -0.384786E+00 0.984717E-01 4 4 4 1 0.219662E+00 -0.330742E+00 -0.252324E+00 -0.384786E+00 0.984717E-01 4 4 4 2 -0.485201E+00 0.327649E-01 0.121174E+00 0.338026E+00 0.211498E-01 3 3 3 2 -0.485201E+00 0.327649E-01 0.121174E+00 0.338026E+00 0.211498E-01 3 3 3 3 -0.271879E+00 0.342665E-01 0.433184E+00 0.563347E+00 0.366017E+00 1 1 1 3 -0.271879E+00 0.342665E-01 0.433184E+00 0.563347E+00 0.366017E+00 1 1 1 4 0.768924E+00 0.952245E+00 -0.549941E-01 -0.286551E+00 0.404648E-02 0 0 0 4 0.768924E+00 0.952245E+00 -0.549941E-01 -0.286551E+00 0.404648E-02 0 0 0 5 0.883790E+00 0.155330E+01 -0.359070E-01 -0.253156E+00 0.128941E-02 0 0 0 5 0.883790E+00 0.155330E+01 -0.359070E-01 -0.253156E+00 0.128941E-02 0 0 0 6 0.971546E+00 0.216270E+01 -0.273362E-01 -0.233727E+00 0.632801E-03 0 0 0 6 0.971546E+00 0.216270E+01 -0.273362E-01 -0.233727E+00 0.632801E-03 0 0 0 7 0.104749E+01 0.280099E+01 -0.220533E-01 -0.219305E+00 0.362130E-03 0 0 0 7 0.104749E+01 0.280099E+01 -0.220533E-01 -0.219305E+00 0.362130E-03 0 0 0 8 0.111612E+01 0.347215E+01 -0.184036E-01 -0.207721E+00 0.226373E-03 0 0 0 8 0.111612E+01 0.347215E+01 -0.184036E-01 -0.207721E+00 0.226373E-03 0 0 0 0 -0.146300E+00 0.215820E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.08151 -4.82626 0.00000 LO COEFFICIENT: l,A,B,C 0 0.23471 0.00000 0.89692 1 -0.788738E-01 -0.652817E+00 0 5 0 LO COEFFICIENT: l,A,B,C 1 0.96465 0.83978 0.00000 LO COEFFICIENT: l,A,B,C 1 0.26801 0.00000 0.74640 LO COEFFICIENT: l,A,B,C 2 0.86416 3.46023 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93487 0.58675 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: 11.477739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0360 5.3532 0.7046 3.3738 0.0000 0.0000 0.0000 0.3079 0.3967 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: 1.9578 -2.2314 5.0432 -0.3707 0.0485 0.0260 0.0197 0.0649 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: 0.0783 0.7020 0.3100 0.8448 0.6561 0.8396 3.3541 0.9800 :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 0.02 0.81 0.81 0.81 0.81 0.81 0.81 ENERGY PARAMETERS ARE 0.81 0.81 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.244297E+00 0.293340E+00 0.362832E+00 0.441683E+00 0.182445E+00 1 1 1 0 -0.244297E+00 0.293340E+00 0.362832E+00 0.441683E+00 0.182445E+00 1 1 1 1 0.299055E+00 -0.248546E+00 -0.355057E+00 -0.421652E+00 0.194454E+00 0 0 0 1 0.299055E+00 -0.248546E+00 -0.355057E+00 -0.421652E+00 0.194454E+00 0 0 0 2 0.756280E+00 0.488943E+00 -0.801407E-01 -0.335222E+00 0.680494E-02 0 0 0 2 0.756280E+00 0.488943E+00 -0.801407E-01 -0.335222E+00 0.680494E-02 0 0 0 3 0.902969E+00 0.108792E+01 -0.503706E-01 -0.298053E+00 0.211629E-02 0 0 0 3 0.902969E+00 0.108792E+01 -0.503706E-01 -0.298053E+00 0.211629E-02 0 0 0 4 0.101653E+01 0.173965E+01 -0.366964E-01 -0.273643E+00 0.946199E-03 0 0 0 4 0.101653E+01 0.173965E+01 -0.366964E-01 -0.273643E+00 0.946199E-03 0 0 0 5 0.111487E+01 0.245297E+01 -0.285610E-01 -0.255080E+00 0.498740E-03 0 0 0 5 0.111487E+01 0.245297E+01 -0.285610E-01 -0.255080E+00 0.498740E-03 0 0 0 6 0.120360E+01 0.322641E+01 -0.231410E-01 -0.240092E+00 0.290698E-03 0 0 0 6 0.120360E+01 0.322641E+01 -0.231410E-01 -0.240092E+00 0.290698E-03 0 0 0 7 0.128540E+01 0.405699E+01 -0.192809E-01 -0.227577E+00 0.181754E-03 0 0 0 7 0.128540E+01 0.405699E+01 -0.192809E-01 -0.227577E+00 0.181754E-03 0 0 0 8 0.136180E+01 0.494171E+01 -0.164036E-01 -0.216885E+00 0.119784E-03 0 0 0 8 0.136180E+01 0.494171E+01 -0.164036E-01 -0.216885E+00 0.119784E-03 0 0 0 0 -0.151352E-01 0.510685E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96105 0.64708 0.00000 LO COEFFICIENT: l,A,B,C 0 0.06587 0.00000 -1.06327 LO COEFFICIENT: l,A,B,C 1 0.93743 0.78957 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: 5.514435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7379 3.6248 0.1173 0.0254 0.0000 0.0000 0.0000 0.0428 0.0745 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: 1.7085 0.0082 0.1559 -0.2565 0.0367 -0.3209 0.0110 -0.3913 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: 0.0295 0.8128 3.4690 0.7820 0.0806 0.9633 0.0144 0.9406 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): 0.1 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 = 20.000000 SUM OF EIGENVALUES: 2.037761 QTL-B VALUE .EQ. 3.55997 in Band of energy -2.26569 ATOM= 2 L= 0 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L max k indices: 6 6 6 n,iff1,iff2,iff3 259 30 30 30 FORCE-CALCULATION: F 188 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 7 7 7 =====>>> CPU TIME SUMMARY TOTAL : 3.0 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 26. PERCENT PART FOURIR : 2.2 ... 72. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 3.1 ... 100. PERCENT PART FERMI : 0.1 ... 2. PERCENT PART CLM : 0.8 ... 27. PERCENT PART FOURIR : 2.2 ... 71. PERCENT