Program PWSCF v.4.0.3 starts ... Today is 16Dec2011 at 13:33:48 Parallel version (MPI) Number of processors in use: 16 K-points division: npool = 16 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Iterative solution of the eigenvalue problem Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 559 8801 30 559 8801 199 1759 bravais-lattice index = 2 lattice parameter (a_0) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file C.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 216 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0092593 k( 5) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0092593 k( 6) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0092593 k( 7) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 9) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0092593 k( 10) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0092593 k( 11) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0092593 k( 12) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0092593 k( 13) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 k( 16) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0092593 k( 17) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0092593 k( 18) = ( -0.5000000 1.1666667 -0.5000000), wk = 0.0092593 k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 k( 20) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 k( 21) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 k( 22) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0092593 k( 23) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0092593 k( 24) = ( -0.3333333 1.3333333 -0.3333333), wk = 0.0092593 k( 25) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 k( 26) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 k( 27) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 1.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0092593 k( 30) = ( -0.1666667 1.5000000 -0.1666667), wk = 0.0092593 k( 31) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 k( 32) = ( 0.6666667 1.0000000 0.6666667), wk = 0.0092593 k( 33) = ( 0.5000000 1.1666667 0.5000000), wk = 0.0092593 k( 34) = ( 0.3333333 1.3333333 0.3333333), wk = 0.0092593 k( 35) = ( 0.1666667 1.5000000 0.1666667), wk = 0.0092593 k( 36) = ( 0.0000000 1.6666667 0.0000000), wk = 0.0092593 k( 37) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 38) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 39) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 40) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0092593 k( 41) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0092593 k( 42) = ( -1.0000000 0.6666667 -0.6666667), wk = 0.0092593 k( 43) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 44) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 45) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0092593 k( 47) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0092593 k( 48) = ( -0.8333333 0.8333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 k( 50) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 51) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593 k( 52) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0092593 k( 53) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0092593 k( 54) = ( -0.6666667 1.0000000 -0.3333333), wk = 0.0092593 k( 55) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 k( 56) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 k( 57) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593 k( 58) = ( -0.1666667 0.8333333 0.1666667), wk = 0.0092593 k( 59) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0092593 k( 60) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0092593 k( 61) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 k( 63) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 k( 64) = ( 0.0000000 1.0000000 0.3333333), wk = 0.0092593 k( 65) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0092593 k( 66) = ( -0.3333333 1.3333333 0.0000000), wk = 0.0092593 k( 67) = ( 0.6666667 0.6666667 1.0000000), wk = 0.0092593 k( 68) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 k( 69) = ( 0.3333333 1.0000000 0.6666667), wk = 0.0092593 k( 70) = ( 0.1666667 1.1666667 0.5000000), wk = 0.0092593 k( 71) = ( 0.0000000 1.3333333 0.3333333), wk = 0.0092593 k( 72) = ( -0.1666667 1.5000000 0.1666667), wk = 0.0092593 k( 73) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 74) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593 k( 75) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0092593 k( 76) = ( -0.8333333 0.1666667 -0.1666667), wk = 0.0092593 k( 77) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 78) = ( -1.1666667 0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.0092593 k( 80) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 81) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 82) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0092593 k( 83) = ( -0.8333333 0.5000000 -0.1666667), wk = 0.0092593 k( 84) = ( -1.0000000 0.6666667 -0.3333333), wk = 0.0092593 k( 85) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 k( 86) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0092593 k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 88) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0092593 k( 89) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0092593 k( 90) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0092593 k( 91) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 k( 92) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593 k( 93) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0092593 k( 94) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0092593 k( 95) = ( -0.5000000 0.8333333 0.1666667), wk = 0.0092593 k( 96) = ( -0.6666667 1.0000000 0.0000000), wk = 0.0092593 k( 97) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0092593 k( 98) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 k( 99) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 k( 100) = ( -0.1666667 0.8333333 0.5000000), wk = 0.0092593 k( 101) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 1.1666667 0.1666667), wk = 0.0092593 k( 103) = ( 0.5000000 0.5000000 1.1666667), wk = 0.0092593 k( 104) = ( 0.3333333 0.6666667 1.0000000), wk = 0.0092593 k( 105) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 k( 106) = ( 0.0000000 1.0000000 0.6666667), wk = 0.0092593 k( 107) = ( -0.1666667 1.1666667 0.5000000), wk = 0.0092593 k( 108) = ( -0.3333333 1.3333333 0.3333333), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0092593 k( 110) = ( -0.6666667 -0.3333333 0.3333333), wk = 0.0092593 k( 111) = ( -0.8333333 -0.1666667 0.1666667), wk = 0.0092593 k( 112) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 113) = ( -1.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 114) = ( -1.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 115) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0092593 k( 116) = ( -0.5000000 -0.1666667 0.5000000), wk = 0.0092593 k( 117) = ( -0.6666667 0.0000000 0.3333333), wk = 0.0092593 k( 118) = ( -0.8333333 0.1666667 0.1666667), wk = 0.0092593 k( 119) = ( -1.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 120) = ( -1.1666667 0.5000000 -0.1666667), wk = 0.0092593 k( 121) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0092593 k( 122) = ( -0.3333333 0.0000000 0.6666667), wk = 0.0092593 k( 123) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0092593 k( 124) = ( -0.6666667 0.3333333 0.3333333), wk = 0.0092593 k( 125) = ( -0.8333333 0.5000000 0.1666667), wk = 0.0092593 k( 126) = ( -1.0000000 0.6666667 0.0000000), wk = 0.0092593 k( 127) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0092593 k( 128) = ( -0.1666667 0.1666667 0.8333333), wk = 0.0092593 k( 129) = ( -0.3333333 0.3333333 0.6666667), wk = 0.0092593 k( 130) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0092593 k( 131) = ( -0.6666667 0.6666667 0.3333333), wk = 0.0092593 k( 132) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0092593 k( 133) = ( 0.1666667 0.1666667 1.1666667), wk = 0.0092593 k( 134) = ( 0.0000000 0.3333333 1.0000000), wk = 0.0092593 k( 135) = ( -0.1666667 0.5000000 0.8333333), wk = 0.0092593 k( 136) = ( -0.3333333 0.6666667 0.6666667), wk = 0.0092593 k( 137) = ( -0.5000000 0.8333333 0.5000000), wk = 0.0092593 k( 138) = ( -0.6666667 1.0000000 0.3333333), wk = 0.0092593 k( 139) = ( 0.3333333 0.3333333 1.3333333), wk = 0.0092593 k( 140) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0092593 k( 141) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0092593 k( 142) = ( -0.1666667 0.8333333 0.8333333), wk = 0.0092593 k( 143) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0092593 k( 144) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0092593 k( 145) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0092593 k( 146) = ( -0.8333333 -0.5000000 0.5000000), wk = 0.0092593 k( 147) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0092593 k( 148) = ( -1.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 149) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 150) = ( -1.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 151) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0092593 k( 152) = ( -0.6666667 -0.3333333 0.6666667), wk = 0.0092593 k( 153) = ( -0.8333333 -0.1666667 0.5000000), wk = 0.0092593 k( 154) = ( -1.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 155) = ( -1.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 156) = ( -1.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 157) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0092593 k( 158) = ( -0.5000000 -0.1666667 0.8333333), wk = 0.0092593 k( 159) = ( -0.6666667 0.0000000 0.6666667), wk = 0.0092593 k( 160) = ( -0.8333333 0.1666667 0.5000000), wk = 0.0092593 k( 161) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 162) = ( -1.1666667 0.5000000 0.1666667), wk = 0.0092593 k( 163) = ( -0.1666667 -0.1666667 1.1666667), wk = 0.0092593 k( 164) = ( -0.3333333 0.0000000 1.0000000), wk = 0.0092593 k( 165) = ( -0.5000000 0.1666667 0.8333333), wk = 0.0092593 k( 166) = ( -0.6666667 0.3333333 0.6666667), wk = 0.0092593 k( 167) = ( -0.8333333 0.5000000 0.5000000), wk = 0.0092593 k( 168) = ( -1.0000000 0.6666667 0.3333333), wk = 0.0092593 k( 169) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0092593 k( 170) = ( -0.1666667 0.1666667 1.1666667), wk = 0.0092593 k( 171) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0092593 k( 172) = ( -0.5000000 0.5000000 0.8333333), wk = 0.0092593 k( 173) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0092593 k( 174) = ( -0.8333333 0.8333333 0.5000000), wk = 0.0092593 k( 175) = ( 0.1666667 0.1666667 1.5000000), wk = 0.0092593 k( 176) = ( 0.0000000 0.3333333 1.3333333), wk = 0.0092593 k( 177) = ( -0.1666667 0.5000000 1.1666667), wk = 0.0092593 k( 178) = ( -0.3333333 0.6666667 1.0000000), wk = 0.0092593 k( 179) = ( -0.5000000 0.8333333 0.8333333), wk = 0.0092593 k( 180) = ( -0.6666667 1.0000000 0.6666667), wk = 0.0092593 k( 181) = ( -0.8333333 -0.8333333 0.8333333), wk = 0.0092593 k( 182) = ( -1.0000000 -0.6666667 0.6666667), wk = 0.0092593 k( 183) = ( -1.1666667 -0.5000000 0.5000000), wk = 0.0092593 k( 184) = ( -1.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 185) = ( -1.5000000 -0.1666667 0.1666667), wk = 0.0092593 k( 186) = ( -1.6666667 0.0000000 0.0000000), wk = 0.0092593 k( 187) = ( -0.6666667 -0.6666667 1.0000000), wk = 0.0092593 k( 188) = ( -0.8333333 -0.5000000 0.8333333), wk = 0.0092593 k( 189) = ( -1.0000000 -0.3333333 0.6666667), wk = 0.0092593 k( 190) = ( -1.1666667 -0.1666667 0.5000000), wk = 0.0092593 k( 191) = ( -1.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 192) = ( -1.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 193) = ( -0.5000000 -0.5000000 1.1666667), wk = 0.0092593 k( 194) = ( -0.6666667 -0.3333333 1.0000000), wk = 0.0092593 k( 195) = ( -0.8333333 -0.1666667 0.8333333), wk = 0.0092593 k( 196) = ( -1.0000000 0.0000000 0.6666667), wk = 0.0092593 k( 197) = ( -1.1666667 0.1666667 0.5000000), wk = 0.0092593 k( 198) = ( -1.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 199) = ( -0.3333333 -0.3333333 1.3333333), wk = 0.0092593 k( 200) = ( -0.5000000 -0.1666667 1.1666667), wk = 0.0092593 k( 201) = ( -0.6666667 0.0000000 1.0000000), wk = 0.0092593 k( 202) = ( -0.8333333 0.1666667 0.8333333), wk = 0.0092593 k( 203) = ( -1.0000000 0.3333333 0.6666667), wk = 0.0092593 k( 204) = ( -1.1666667 0.5000000 0.5000000), wk = 0.0092593 k( 205) = ( -0.1666667 -0.1666667 1.5000000), wk = 0.0092593 k( 206) = ( -0.3333333 0.0000000 1.3333333), wk = 0.0092593 k( 207) = ( -0.5000000 0.1666667 1.1666667), wk = 0.0092593 k( 208) = ( -0.6666667 0.3333333 1.0000000), wk = 0.0092593 k( 209) = ( -0.8333333 0.5000000 0.8333333), wk = 0.0092593 k( 210) = ( -1.0000000 0.6666667 0.6666667), wk = 0.0092593 k( 211) = ( 0.0000000 0.0000000 1.6666667), wk = 0.0092593 k( 212) = ( -0.1666667 0.1666667 1.5000000), wk = 0.0092593 k( 213) = ( -0.3333333 0.3333333 1.3333333), wk = 0.0092593 k( 214) = ( -0.5000000 0.5000000 1.1666667), wk = 0.0092593 k( 215) = ( -0.6666667 0.6666667 1.0000000), wk = 0.0092593 k( 216) = ( -0.8333333 0.8333333 0.8333333), wk = 0.0092593 G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4) NL pseudopotentials 0.14 Mb ( 1113, 8) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 8801) G-vector shells 0.00 Mb ( 140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 1113, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 3.30 Mb ( 27000, 8) The potential is recalculated from file : ./sic.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.20 secs per-process dynamical memory: 30.4 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 12.8 total cpu time spent up to now is 3.28 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -6.0550 9.2415 9.2415 9.2415 k =-0.1667 0.1667-0.1667 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k =-0.3333 0.3333-0.3333 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k =-0.5000 0.5000-0.5000 band energies (ev): -2.4303 0.7006 8.1802 8.1802 k =-0.6667 0.6667-0.6667 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k =-0.8333 0.8333-0.8333 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k = 0.1667 0.1667 0.1667 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k = 0.0000 0.3333 0.0000 band energies (ev): -5.3333 7.5032 8.1283 8.1283 k =-0.1667 0.5000-0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333 0.6667-0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000 0.8333-0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 1.0000-0.6667 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k = 0.3333 0.3333 0.3333 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k = 0.1667 0.5000 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.0000 0.6667 0.0000 band energies (ev): -3.2638 4.2652 6.6219 6.6219 k =-0.1667 0.8333-0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 1.0000-0.3333 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.5000 1.1667-0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k = 0.5000 0.5000 0.5000 band energies (ev): -2.4303 0.7006 8.1802 8.1802 k = 0.3333 0.6667 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k = 0.1667 0.8333 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.0000 1.0000 0.0000 band energies (ev): -0.9564 1.4637 6.0404 6.0404 k =-0.1667 1.1667-0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 1.3333-0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k = 0.6667 0.6667 0.6667 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k = 0.5000 0.8333 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k = 0.3333 1.0000 0.3333 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k = 0.1667 1.1667 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.0000 1.3333 0.0000 band energies (ev): -3.2638 4.2652 6.6219 6.6219 k =-0.1667 1.5000-0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.8333 0.8333 0.8333 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k = 0.6667 1.0000 0.6667 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k = 0.5000 1.1667 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k = 0.3333 1.3333 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k = 0.1667 1.5000 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.0000 1.6667 0.0000 band energies (ev): -5.3333 7.5032 8.1283 8.1283 k =-0.1667-0.1667 0.1667 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k =-0.3333 0.0000 0.0000 band energies (ev): -5.3333 7.5032 8.1283 8.1283 k =-0.5000 0.1667-0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.6667 0.3333-0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333 0.5000-0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-1.0000 0.6667-0.6667 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k = 0.0000 0.0000 0.3333 band energies (ev): -5.3333 7.5032 8.1283 8.1283 k =-0.1667 0.1667 0.1667 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k =-0.3333 0.3333 0.0000 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-0.5000 0.5000-0.1667 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 0.6667-0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333 0.8333-0.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.1667 0.1667 0.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.0000 0.3333 0.3333 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-0.1667 0.5000 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333 0.6667 0.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.5000 0.8333-0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.6667 1.0000-0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.3333 0.3333 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k = 0.1667 0.5000 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k = 0.0000 0.6667 0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.1667 0.8333 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 1.0000 0.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.5000 1.1667-0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k = 0.5000 0.5000 0.8333 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k = 0.3333 0.6667 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k = 0.1667 0.8333 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k = 0.0000 1.0000 0.3333 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.1667 1.1667 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 1.3333 0.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.6667 0.6667 1.0000 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k = 0.5000 0.8333 0.8333 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.3333 1.0000 0.6667 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.1667 1.1667 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k = 0.0000 1.3333 0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.1667 1.5000 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333-0.3333 0.3333 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k =-0.5000-0.1667 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.6667 0.0000 0.0000 band energies (ev): -3.2638 4.2652 6.6219 6.6219 k =-0.8333 0.1667-0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.0000 0.3333-0.3333 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-1.1667 0.5000-0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.1667-0.1667 0.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333 0.0000 0.3333 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-0.5000 0.1667 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.6667 0.3333 0.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.8333 0.5000-0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-1.0000 0.6667-0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.0000 0.0000 0.6667 band energies (ev): -3.2638 4.2652 6.6219 6.6219 k =-0.1667 0.1667 0.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333 0.3333 0.3333 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k =-0.5000 0.5000 0.1667 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 0.6667 0.0000 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.8333 0.8333-0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.1667 0.1667 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.0000 0.3333 0.6667 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.1667 0.5000 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.3333 0.6667 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000 0.8333 0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.6667 1.0000 0.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k = 0.3333 0.3333 1.0000 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k = 0.1667 0.5000 0.8333 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k = 0.0000 0.6667 0.6667 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.1667 0.8333 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.3333 1.0000 0.3333 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.5000 1.1667 0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k = 0.5000 0.5000 1.1667 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k = 0.3333 0.6667 1.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.1667 0.8333 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.0000 1.0000 0.6667 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.1667 1.1667 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.3333 1.3333 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000-0.5000 0.5000 band energies (ev): -2.4303 0.7006 8.1802 8.1802 k =-0.6667-0.3333 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333-0.1667 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.0000 0.0000 0.0000 band energies (ev): -0.9564 1.4637 6.0404 6.0404 k =-1.1667 0.1667-0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.3333 0.3333-0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.3333-0.3333 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000-0.1667 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 0.0000 0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.8333 0.1667 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.0000 0.3333 0.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-1.1667 0.5000-0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.1667-0.1667 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 0.0000 0.6667 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.5000 0.1667 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 0.3333 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333 0.5000 0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-1.0000 0.6667 0.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k = 0.0000 0.0000 1.0000 band energies (ev): -0.9564 1.4637 6.0404 6.0404 k =-0.1667 0.1667 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 0.3333 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000 0.5000 0.5000 band energies (ev): -2.4303 0.7006 8.1802 8.1802 k =-0.6667 0.6667 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333 0.8333 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.1667 0.1667 1.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k = 0.0000 0.3333 1.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.1667 0.5000 0.8333 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.3333 0.6667 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000 0.8333 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 1.0000 0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.3333 0.3333 1.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k = 0.1667 0.5000 1.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k = 0.0000 0.6667 1.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.1667 0.8333 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 1.0000 0.6667 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.5000 1.1667 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667-0.6667 0.6667 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k =-0.8333-0.5000 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-1.0000-0.3333 0.3333 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-1.1667-0.1667 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.3333 0.0000 0.0000 band energies (ev): -3.2638 4.2652 6.6219 6.6219 k =-1.5000 0.1667-0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.5000-0.5000 0.8333 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667-0.3333 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333-0.1667 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-1.0000 0.0000 0.3333 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-1.1667 0.1667 0.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.3333 0.3333 0.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.3333-0.3333 1.0000 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.5000-0.1667 0.8333 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.6667 0.0000 0.6667 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.8333 0.1667 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-1.0000 0.3333 0.3333 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-1.1667 0.5000 0.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.1667-0.1667 1.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 0.0000 1.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.5000 0.1667 0.8333 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.6667 0.3333 0.6667 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.8333 0.5000 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-1.0000 0.6667 0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k = 0.0000 0.0000 1.3333 band energies (ev): -3.2638 4.2652 6.6219 6.6219 k =-0.1667 0.1667 1.1667 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-0.3333 0.3333 1.0000 band energies (ev): -1.3503 2.2335 3.5880 7.0568 k =-0.5000 0.5000 0.8333 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 0.6667 0.6667 band energies (ev): -3.9749 3.1036 8.3903 8.3903 k =-0.8333 0.8333 0.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.1667 0.1667 1.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k = 0.0000 0.3333 1.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.1667 0.5000 1.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.3333 0.6667 1.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.5000 0.8333 0.8333 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.6667 1.0000 0.6667 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-0.8333-0.8333 0.8333 band energies (ev): -5.5140 6.9043 8.9084 8.9084 k =-1.0000-0.6667 0.6667 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-1.1667-0.5000 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-1.3333-0.3333 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-1.5000-0.1667 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-1.6667 0.0000 0.0000 band energies (ev): -5.3333 7.5032 8.1283 8.1283 k =-0.6667-0.6667 1.0000 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-0.8333-0.5000 0.8333 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-1.0000-0.3333 0.6667 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-1.1667-0.1667 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-1.3333 0.0000 0.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-1.5000 0.1667 0.1667 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.5000-0.5000 1.1667 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667-0.3333 1.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.8333-0.1667 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.0000 0.0000 0.6667 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-1.1667 0.1667 0.5000 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-1.3333 0.3333 0.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.3333-0.3333 1.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000-0.1667 1.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.6667 0.0000 1.0000 band energies (ev): -0.7742 1.9756 4.7173 4.8381 k =-0.8333 0.1667 0.8333 band energies (ev): -1.6760 2.4464 4.8819 6.4512 k =-1.0000 0.3333 0.6667 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-1.1667 0.5000 0.5000 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.1667-0.1667 1.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333 0.0000 1.3333 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.5000 0.1667 1.1667 band energies (ev): -1.3303 1.8790 4.5314 6.1056 k =-0.6667 0.3333 1.0000 band energies (ev): -2.6774 3.3529 5.1283 6.8123 k =-0.8333 0.5000 0.8333 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-1.0000 0.6667 0.6667 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k = 0.0000 0.0000 1.6667 band energies (ev): -5.3333 7.5032 8.1283 8.1283 k =-0.1667 0.1667 1.5000 band energies (ev): -4.1178 4.5174 7.4500 7.4906 k =-0.3333 0.3333 1.3333 band energies (ev): -2.2973 1.4837 6.4768 7.4798 k =-0.5000 0.5000 1.1667 band energies (ev): -2.8890 2.3447 6.0448 8.0807 k =-0.6667 0.6667 1.0000 band energies (ev): -4.6339 5.3929 6.7977 8.8580 k =-0.8333 0.8333 0.8333 band energies (ev): -5.5140 6.9043 8.9084 8.9084 the Fermi energy is 9.3698 ev Writing output data file sic.save PWSCF : 3.68s CPU time, 11.05s wall time init_run : 0.11s CPU electrons : 3.08s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 3.07s CPU v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 14 calls, 0.000 s avg) cegterg : 1.22s CPU ( 14 calls, 0.087 s avg) Called by *egterg: h_psi : 1.37s CPU ( 206 calls, 0.007 s avg) g_psi : 0.03s CPU ( 178 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 192 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 206 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 206 calls, 0.000 s avg) cft3s : 1.27s CPU ( 1793 calls, 0.001 s avg) davcio : 0.00s CPU ( 14 calls, 0.000 s avg) Parallel routines