Program PWSCF v.5.1.1 starts on 22Jul2015 at 5:23: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 41 11 3088 1358 197 Max 73 42 12 3091 1378 202 Sum 4615 2677 745 197663 87457 12805 bravais-lattice index = 14 lattice parameter (alat) = 14.3714 a.u. unit-cell volume = 2006.7470 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.371366 celldm(2)= 1.000000 celldm(3)= 0.780671 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.780671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.280950 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3903353 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3903353 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3903353 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3903353 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3903353 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3903353 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3202375), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6404750), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3202375), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6404750), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3202375), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6404750), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3202375), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6404750), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 197663 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 87457 G-vectors FFT dimensions: ( 64, 64, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 370, 134) NL pseudopotentials 0.84 Mb ( 185, 296) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3091) G-vector shells 0.01 Mb ( 1553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 370, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.99311, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.5 secs total energy = -475.86548173 Ry Harris-Foulkes estimate = -479.57082228 Ry estimated scf accuracy < 8.51116154 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -477.73383861 Ry Harris-Foulkes estimate = -477.79500339 Ry estimated scf accuracy < 0.28186016 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 7.4 total cpu time spent up to now is 45.8 secs total energy = -477.81653381 Ry Harris-Foulkes estimate = -477.85589147 Ry estimated scf accuracy < 0.12800715 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.7 total cpu time spent up to now is 53.1 secs total energy = -477.82551561 Ry Harris-Foulkes estimate = -477.83036205 Ry estimated scf accuracy < 0.03149736 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 5.2 total cpu time spent up to now is 67.6 secs total energy = -477.81250232 Ry Harris-Foulkes estimate = -477.84079587 Ry estimated scf accuracy < 0.04795454 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 3.8 total cpu time spent up to now is 80.4 secs total energy = -477.82516335 Ry Harris-Foulkes estimate = -477.83732412 Ry estimated scf accuracy < 0.03109473 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 86.6 secs total energy = -477.82718169 Ry Harris-Foulkes estimate = -477.82832822 Ry estimated scf accuracy < 0.00290544 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 4.9 total cpu time spent up to now is 103.0 secs total energy = -477.83174272 Ry Harris-Foulkes estimate = -477.83180003 Ry estimated scf accuracy < 0.00462338 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 109.1 secs total energy = -477.83042702 Ry Harris-Foulkes estimate = -477.83175043 Ry estimated scf accuracy < 0.00448009 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 115.7 secs total energy = -477.83058327 Ry Harris-Foulkes estimate = -477.83065501 Ry estimated scf accuracy < 0.00112964 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 4.1 total cpu time spent up to now is 126.1 secs total energy = -477.83080475 Ry Harris-Foulkes estimate = -477.83080819 Ry estimated scf accuracy < 0.00018242 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.5 total cpu time spent up to now is 133.7 secs total energy = -477.83082553 Ry Harris-Foulkes estimate = -477.83081971 Ry estimated scf accuracy < 0.00013899 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 139.8 secs total energy = -477.83083099 Ry Harris-Foulkes estimate = -477.83082693 Ry estimated scf accuracy < 0.00015182 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 145.9 secs total energy = -477.83080895 Ry Harris-Foulkes estimate = -477.83083376 Ry estimated scf accuracy < 0.00016724 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 152.0 secs total energy = -477.83080353 Ry Harris-Foulkes estimate = -477.83081167 Ry estimated scf accuracy < 0.00009650 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 158.1 secs total energy = -477.83079990 Ry Harris-Foulkes estimate = -477.83080531 Ry estimated scf accuracy < 0.00006075 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 164.2 secs total energy = -477.83079563 Ry Harris-Foulkes estimate = -477.83080112 Ry estimated scf accuracy < 0.00004094 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 1.2 total cpu time spent up to now is 170.4 secs total energy = -477.83079443 Ry Harris-Foulkes estimate = -477.83079714 Ry estimated scf accuracy < 0.00002021 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.2 total cpu time spent up to now is 179.2 secs total energy = -477.83079562 Ry Harris-Foulkes estimate = -477.83079748 Ry estimated scf accuracy < 0.00000327 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.7 total cpu time spent up to now is 191.6 secs total energy = -477.83079672 Ry Harris-Foulkes estimate = -477.83079796 Ry estimated scf accuracy < 0.00000267 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 1.8 total cpu time spent up to now is 198.3 secs total energy = -477.83079701 Ry Harris-Foulkes estimate = -477.83079708 Ry estimated scf accuracy < 0.00000010 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 4.1 total cpu time spent up to now is 212.6 secs total energy = -477.83079734 Ry Harris-Foulkes estimate = -477.83079776 Ry estimated scf accuracy < 0.00000175 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 3.6 total cpu time spent up to now is 225.2 secs total energy = -477.83079740 Ry Harris-Foulkes estimate = -477.83079744 Ry estimated scf accuracy < 0.00000032 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 1.2 total cpu time spent up to now is 231.4 secs total energy = -477.83079731 Ry Harris-Foulkes estimate = -477.83079740 Ry estimated scf accuracy < 0.00000020 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 3.1 total cpu time spent up to now is 242.6 secs total energy = -477.83079736 Ry Harris-Foulkes estimate = -477.83079738 Ry estimated scf accuracy < 0.00000006 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 248.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10957 PWs) bands (ev): -11.7481 -11.7481 -10.7164 -10.7164 -10.7021 -10.7021 -10.6640 -10.6640 -10.2623 -10.2623 -10.2338 -10.2338 -9.7514 -9.7514 -9.5453 -9.5453 -9.1316 -9.1316 -9.1142 -9.1142 -8.7604 -8.7604 -8.7455 -8.7455 -3.3419 -3.3419 -2.7355 -2.7355 -2.7146 -2.7146 -2.5252 -2.5252 -2.5171 -2.5171 -2.0999 -2.0999 -1.6196 -1.6196 -0.8567 -0.8567 1.5853 1.5853 1.9240 1.9240 2.1138 2.1138 2.2793 2.2793 2.3042 2.3042 2.5281 2.5281 2.6556 2.6556 3.4300 3.4300 3.4481 3.4481 3.6861 3.6861 4.0408 4.0408 4.2292 4.2292 4.3030 4.3030 4.4576 4.4576 4.5642 4.5642 4.5900 4.5900 4.6239 4.6239 4.8553 4.8553 4.8645 4.8645 5.2956 5.2956 5.3750 5.3750 5.4145 5.4145 5.5203 5.5203 5.5693 5.5693 5.6182 5.6182 5.6615 5.6615 6.0023 6.0023 6.0486 6.0486 6.1797 6.1797 6.1861 6.1861 6.3195 6.3195 6.3626 6.3626 6.3826 6.3826 6.8982 6.8982 6.9276 6.9276 7.0456 7.0456 8.7068 8.7068 8.7810 8.7810 9.4079 9.4079 9.5310 9.5310 10.8062 10.8062 10.9919 10.9919 11.1864 11.1864 11.6787 11.6787 11.7351 11.7351 11.9487 11.9487 12.5151 12.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3202 ( 10920 PWs) bands (ev): -11.6222 -11.6222 -10.9014 -10.9014 -10.6356 -10.6356 -10.5988 -10.5988 -10.3215 -10.3215 -10.2914 -10.2914 -9.7107 -9.7107 -9.5594 -9.5594 -9.0908 -9.0908 -9.0738 -9.0738 -8.8249 -8.8249 -8.8096 -8.8096 -3.2800 -3.2800 -2.7445 -2.7445 -2.7245 -2.7245 -2.5935 -2.5935 -2.5822 -2.5822 -2.2530 -2.2530 -1.7238 -1.7238 -0.5911 -0.5911 1.8580 1.8580 2.2603 2.2603 2.2675 2.2675 2.4926 2.4926 2.5675 2.5675 2.6351 2.6351 2.7484 2.7484 3.2943 3.2943 3.5572 3.5572 3.7319 3.7319 3.8468 3.8468 4.0376 4.0376 4.0615 4.0615 4.0753 4.0753 4.5190 4.5190 4.5441 4.5441 4.7176 4.7176 4.8368 4.8368 4.8429 4.8429 5.2773 5.2773 5.3473 5.3473 5.3917 5.3917 5.5349 5.5349 5.5906 5.5906 5.7601 5.7601 5.7980 5.7980 6.1154 6.1154 6.1205 6.1205 6.1277 6.1277 6.1281 6.1281 6.3247 6.3247 6.3528 6.3528 6.3779 6.3779 6.6251 6.6251 6.6542 6.6542 6.6727 6.6727 8.8003 8.8003 9.1240 9.1240 9.6190 9.6190 9.7966 9.7966 10.5801 10.5801 10.7280 10.7280 11.1244 11.1244 11.3813 11.3813 11.7355 11.7355 12.0076 12.0076 12.0978 12.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6405 ( 10956 PWs) bands (ev): -11.2895 -11.2895 -11.2895 -11.2895 -10.4756 -10.4756 -10.4756 -10.4756 -10.4418 -10.4418 -10.4418 -10.4418 -9.6230 -9.6230 -9.6230 -9.6230 -8.9691 -8.9691 -8.9691 -8.9691 -8.9529 -8.9529 -8.9529 -8.9529 -2.9450 -2.9450 -2.9450 -2.9450 -2.7059 -2.7059 -2.7059 -2.7059 -2.6892 -2.6892 -2.6892 -2.6892 -0.9681 -0.9681 -0.9681 -0.9681 2.3665 2.3665 2.3665 2.3665 2.7119 2.7119 2.7119 2.7119 2.8256 2.8256 2.8256 2.8256 2.9905 2.9905 2.9905 2.9905 3.5871 3.5871 3.5871 3.5871 3.6688 3.6688 3.6688 3.6688 3.8465 3.8465 3.8465 3.8465 4.6234 4.6234 4.6234 4.6234 4.8970 4.8970 4.8970 4.8970 5.0505 5.0505 5.0505 5.0505 5.3986 5.3986 5.3986 5.3986 5.4450 5.4450 5.4450 5.4450 5.8402 5.8402 5.8402 5.8402 5.8458 5.8458 5.8458 5.8458 6.1693 6.1693 6.1693 6.1693 6.2612 6.2612 6.2612 6.2612 6.4328 6.4328 6.4328 6.4328 6.4854 6.4854 6.4854 6.4854 9.2646 9.2646 9.2646 9.2646 10.0743 10.0743 10.0743 10.0743 10.4968 10.4968 10.4968 10.4968 10.8231 10.8231 10.8231 10.8231 11.6842 11.6842 11.6842 11.6842 12.3868 12.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10911 PWs) bands (ev): -11.6766 -11.6761 -10.8310 -10.8274 -10.7153 -10.7139 -10.7048 -10.7026 -10.2711 -10.2685 -10.2184 -10.2144 -9.6978 -9.6871 -9.6023 -9.5958 -9.1030 -9.0975 -9.0319 -9.0257 -8.7909 -8.7811 -8.7528 -8.7515 -3.3489 -3.3370 -2.9344 -2.9316 -2.7794 -2.7567 -2.4453 -2.4421 -2.3236 -2.3198 -2.0075 -2.0042 -1.6908 -1.6857 -0.7414 -0.7267 1.3801 1.7988 1.8958 2.0341 2.0835 2.1700 2.2070 2.4076 2.4687 2.5648 2.5690 2.6415 2.7393 2.7433 2.9421 2.9847 3.2572 3.3389 3.4169 3.4966 3.6540 3.8057 4.0271 4.0777 4.1435 4.1558 4.2709 4.2896 4.3723 4.3895 4.4864 4.5613 4.6989 4.8253 4.8373 4.8463 5.0641 5.0695 5.0898 5.0934 5.3072 5.3381 5.5666 5.6107 5.6169 5.6306 5.7190 5.7919 5.8015 5.8122 5.9368 5.9511 6.0510 6.0583 6.0960 6.0982 6.1155 6.1323 6.1817 6.1933 6.2783 6.2941 6.3533 6.3861 6.4177 6.4318 6.7983 6.8272 6.9925 6.9968 7.1779 7.1817 8.8341 9.0710 9.0985 9.1861 9.5619 9.7558 9.8799 9.9438 10.5517 10.6223 10.7465 10.8181 10.9476 11.1061 11.4276 11.4988 11.6201 11.7564 11.8111 11.9651 12.3971 12.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3202 ( 10929 PWs) bands (ev): -11.5553 -11.5551 -10.8756 -10.8726 -10.7464 -10.7449 -10.6430 -10.6420 -10.3473 -10.3438 -10.2892 -10.2873 -9.6742 -9.6670 -9.6084 -9.6035 -9.0603 -9.0562 -9.0076 -9.0038 -8.8400 -8.8323 -8.8100 -8.8086 -3.3672 -3.3604 -2.8865 -2.8847 -2.8546 -2.8504 -2.4793 -2.4588 -2.4581 -2.4574 -1.9046 -1.9022 -1.6742 -1.6723 -0.6971 -0.6929 1.6550 2.0328 2.1538 2.1906 2.2582 2.2856 2.3345 2.4364 2.5593 2.5839 2.7350 2.7420 2.8217 2.8692 3.0279 3.0831 3.2388 3.3628 3.4071 3.5040 3.7445 3.8175 3.8836 3.9442 4.0224 4.0723 4.1645 4.1874 4.3661 4.4130 4.4657 4.5215 4.6392 4.6440 4.7777 4.7979 4.9261 4.9617 5.2495 5.3852 5.4275 5.4372 5.5755 5.5872 5.6485 5.6521 5.6986 5.7159 5.7484 5.7703 5.8402 5.8943 5.9899 6.0066 6.0343 6.0541 6.0656 6.0809 6.1803 6.1832 6.2563 6.2722 6.3782 6.4000 6.4784 6.4805 6.6904 6.7015 6.8567 6.8680 6.9308 6.9374 9.0222 9.0312 9.1646 9.2870 9.7139 9.8175 9.9650 10.0476 10.3406 10.3866 10.6079 10.7286 11.0347 11.0498 11.2611 11.2615 11.6172 11.6905 11.8087 11.9122 12.1401 12.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6405 ( 10944 PWs) bands (ev): -11.2385 -11.2385 -11.2367 -11.2367 -10.5450 -10.5450 -10.5429 -10.5429 -10.4657 -10.4657 -10.4657 -10.4657 -9.6288 -9.6288 -9.6283 -9.6283 -8.9473 -8.9473 -8.9469 -8.9469 -8.9295 -8.9295 -8.9290 -8.9290 -3.2090 -3.2090 -3.2080 -3.2080 -2.7140 -2.7140 -2.7133 -2.7133 -2.2234 -2.2234 -2.2126 -2.2126 -1.0541 -1.0541 -1.0472 -1.0472 2.1749 2.1749 2.3185 2.3185 2.4875 2.4875 2.4992 2.4992 2.7391 2.7391 2.8177 2.8177 2.9771 2.9771 3.0285 3.0285 3.4151 3.4151 3.4478 3.4478 3.7318 3.7318 3.7994 3.7994 3.8463 3.8463 3.9480 3.9480 4.4846 4.4846 4.5127 4.5127 4.7010 4.7010 4.7255 4.7255 5.1319 5.1319 5.2382 5.2382 5.5088 5.5088 5.5342 5.5342 5.6107 5.6107 5.6176 5.6176 5.7576 5.7576 5.7781 5.7781 5.9081 5.9081 5.9144 5.9144 6.1391 6.1391 6.1480 6.1480 6.1993 6.1993 6.2178 6.2178 6.6328 6.6328 6.6384 6.6384 6.6977 6.6977 6.6995 6.6995 9.3386 9.3386 9.3665 9.3665 9.9424 9.9424 9.9626 9.9626 10.4880 10.4880 10.5224 10.5224 10.6981 10.6981 10.8254 10.8254 11.6691 11.6691 11.8102 11.8102 12.2823 12.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10932 PWs) bands (ev): -11.5789 -11.5789 -10.9868 -10.9868 -10.7461 -10.7461 -10.6904 -10.6904 -10.2878 -10.2878 -10.1954 -10.1954 -9.6695 -9.6695 -9.6071 -9.6071 -9.0751 -9.0751 -8.9377 -8.9377 -8.8331 -8.8331 -8.7543 -8.7543 -3.4112 -3.4112 -3.0559 -3.0559 -2.5936 -2.5936 -2.3271 -2.3271 -2.2041 -2.2041 -2.2004 -2.2004 -1.6699 -1.6699 -0.5961 -0.5961 1.6425 1.6425 2.0644 2.0644 2.2003 2.2003 2.3085 2.3085 2.4197 2.4197 2.6117 2.6117 2.7206 2.7206 2.9525 2.9525 3.1081 3.1081 3.2091 3.2091 3.6357 3.6357 3.7769 3.7769 3.9699 3.9699 4.1552 4.1552 4.2655 4.2655 4.3683 4.3683 4.6938 4.6938 5.0006 5.0006 5.1034 5.1034 5.2268 5.2268 5.6460 5.6460 5.7010 5.7010 5.7183 5.7183 5.7505 5.7505 5.7717 5.7717 5.9221 5.9221 5.9535 5.9535 6.0793 6.0793 6.2164 6.2164 6.2959 6.2959 6.3204 6.3204 6.3715 6.3715 6.6948 6.6948 6.7204 6.7204 6.8302 6.8302 7.2473 7.2473 9.3642 9.3642 9.5926 9.5926 10.0370 10.0370 10.1885 10.1885 10.6235 10.6235 10.7269 10.7269 10.7970 10.7970 10.8753 10.8753 11.5858 11.5858 11.9475 11.9475 12.1470 12.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3202 ( 10898 PWs) bands (ev): -11.4657 -11.4657 -10.8924 -10.8924 -10.8352 -10.8352 -10.6691 -10.6691 -10.3837 -10.3837 -10.2794 -10.2794 -9.6669 -9.6669 -9.6101 -9.6101 -9.0315 -9.0315 -8.9335 -8.9335 -8.8610 -8.8610 -8.8052 -8.8052 -3.4415 -3.4415 -2.9782 -2.9782 -2.9459 -2.9459 -2.3841 -2.3841 -2.0812 -2.0812 -1.9829 -1.9829 -1.4634 -1.4634 -0.8150 -0.8150 1.8546 1.8546 2.1040 2.1040 2.2660 2.2660 2.3382 2.3382 2.4837 2.4837 2.6571 2.6571 2.7434 2.7434 3.0525 3.0525 3.1592 3.1592 3.2791 3.2791 3.7522 3.7522 3.8879 3.8879 3.9703 3.9703 4.0960 4.0960 4.2712 4.2712 4.4430 4.4430 4.6975 4.6975 4.9219 4.9219 5.0336 5.0336 5.4269 5.4269 5.4886 5.4886 5.5880 5.5880 5.6673 5.6673 5.7108 5.7109 5.7706 5.7706 5.8789 5.8789 5.8947 5.8947 6.0343 6.0343 6.0758 6.0758 6.1613 6.1613 6.2678 6.2678 6.6412 6.6412 6.6901 6.6901 6.7837 6.7837 6.8098 6.8098 7.0614 7.0614 9.1789 9.1789 9.4345 9.4345 9.8926 9.8926 10.1557 10.1557 10.4361 10.4361 10.6704 10.6704 10.8706 10.8706 11.0972 11.0972 11.5913 11.5913 11.7622 11.7622 12.1869 12.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6405 ( 10916 PWs) bands (ev): -11.1721 -11.1721 -11.1721 -11.1721 -10.6359 -10.6359 -10.6359 -10.6359 -10.4779 -10.4779 -10.4779 -10.4779 -9.6345 -9.6345 -9.6345 -9.6345 -8.9264 -8.9264 -8.9264 -8.9264 -8.9055 -8.9055 -8.9055 -8.9055 -3.3235 -3.3235 -3.3235 -3.3235 -2.7295 -2.7295 -2.7295 -2.7295 -1.7789 -1.7789 -1.7789 -1.7789 -1.2349 -1.2349 -1.2349 -1.2349 2.0826 2.0826 2.0826 2.0826 2.3364 2.3364 2.3364 2.3364 2.7430 2.7430 2.7430 2.7430 3.0354 3.0354 3.0354 3.0354 3.3272 3.3272 3.3272 3.3272 3.6749 3.6749 3.6749 3.6749 3.8917 3.8917 3.8917 3.8917 4.5483 4.5483 4.5483 4.5483 4.7118 4.7118 4.7118 4.7118 5.3453 5.3453 5.3453 5.3453 5.4408 5.4408 5.4408 5.4408 5.6824 5.6824 5.6824 5.6824 5.7582 5.7582 5.7582 5.7582 5.9042 5.9042 5.9042 5.9042 6.1562 6.1562 6.1562 6.1562 6.2523 6.2523 6.2523 6.2523 6.8067 6.8067 6.8067 6.8067 6.9120 6.9120 6.9120 6.9120 9.2792 9.2792 9.2792 9.2792 9.8698 9.8698 9.8698 9.8698 10.5034 10.5034 10.5034 10.5034 10.9060 10.9060 10.9060 10.9060 11.7395 11.7395 11.7395 11.7395 12.1800 12.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10948 PWs) bands (ev): -11.5826 -11.5821 -10.9283 -10.9268 -10.8234 -10.8200 -10.6910 -10.6899 -10.2620 -10.2499 -10.2100 -10.2094 -9.6464 -9.6313 -9.6301 -9.6260 -9.0942 -9.0905 -8.9348 -8.9236 -8.8379 -8.8278 -8.7536 -8.7527 -3.3683 -3.3611 -3.1813 -3.1803 -2.4320 -2.4031 -2.3863 -2.3848 -2.3354 -2.3345 -1.9492 -1.9377 -1.8427 -1.8402 -0.6022 -0.5908 1.5355 1.8445 1.9453 2.0389 2.1786 2.2149 2.2599 2.3872 2.5025 2.5110 2.5740 2.6348 2.7152 2.7216 2.8490 2.9552 2.9844 3.1111 3.1699 3.3028 3.6022 3.6591 3.7960 3.8184 3.8338 3.9310 4.1573 4.1998 4.2654 4.3934 4.5157 4.6061 4.6553 4.7195 4.8070 4.8523 4.9539 5.0249 5.4492 5.4715 5.5119 5.6209 5.6334 5.6392 5.6632 5.6713 5.7198 5.7257 5.8088 5.8786 5.9077 5.9285 5.9868 6.0238 6.0342 6.0406 6.1230 6.1550 6.2076 6.2415 6.3425 6.3647 6.4528 6.4799 6.6272 6.6357 6.7319 6.7340 6.9455 6.9590 7.2183 7.2357 9.1827 9.4031 9.6813 9.7993 9.9689 10.0850 10.1182 10.2039 10.3471 10.4523 10.5498 10.6583 10.7644 10.8412 11.0359 11.1504 11.6376 11.7990 11.8390 11.9919 12.2089 12.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3202 ( 10909 PWs) bands (ev): -11.4687 -11.4685 -10.8443 -10.8419 -10.8352 -10.8332 -10.7380 -10.7359 -10.3536 -10.3450 -10.2979 -10.2976 -9.6427 -9.6326 -9.6321 -9.6284 -9.0468 -9.0440 -8.9300 -8.9221 -8.8633 -8.8561 -8.8052 -8.8042 -3.3964 -3.3927 -3.2010 -3.1999 -2.6564 -2.6563 -2.5426 -2.5386 -2.1332 -2.1158 -1.7245 -1.7118 -1.6651 -1.6632 -0.7982 -0.7939 1.7383 1.9934 2.1025 2.1631 2.2414 2.2575 2.3472 2.4029 2.4175 2.5213 2.6631 2.6965 2.7586 2.8458 2.9260 3.0149 3.0765 3.1307 3.2420 3.2949 3.6019 3.6058 3.8257 3.8283 3.9047 3.9210 4.2327 4.2500 4.3605 4.3766 4.5265 4.5464 4.7810 4.7976 4.9342 4.9670 5.1166 5.1486 5.1971 5.2383 5.4176 5.4476 5.5315 5.5414 5.6617 5.6851 5.7652 5.7676 5.7780 5.8134 5.8287 5.8417 5.9230 5.9619 6.0032 6.0128 6.1175 6.1375 6.1768 6.2029 6.3258 6.3616 6.3741 6.3834 6.6695 6.6725 6.7154 6.7282 6.9360 6.9492 7.0665 7.0700 9.1733 9.3590 9.5316 9.6012 9.7565 9.9356 10.0654 10.1472 10.2668 10.3412 10.5457 10.6021 10.8969 10.9545 11.0341 11.0698 11.5708 11.7325 11.8273 11.8379 12.1712 12.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.6405 ( 10924 PWs) bands (ev): -11.1741 -11.1741 -11.1727 -11.1727 -10.6292 -10.6292 -10.6070 -10.6070 -10.5087 -10.5087 -10.4846 -10.4846 -9.6351 -9.6351 -9.6279 -9.6279 -8.9366 -8.9366 -8.9202 -8.9202 -8.9121 -8.9121 -8.8960 -8.8960 -3.3276 -3.3276 -3.3176 -3.3176 -2.7426 -2.7426 -2.7318 -2.7318 -1.7760 -1.7760 -1.7566 -1.7566 -1.2450 -1.2450 -1.2339 -1.2339 2.0379 2.0379 2.1944 2.1944 2.3224 2.3224 2.4061 2.4061 2.6532 2.6532 2.7293 2.7293 2.8531 2.8531 3.0101 3.0101 3.3617 3.3617 3.4470 3.4470 3.6579 3.6579 3.7731 3.7731 3.8398 3.8398 3.8862 3.8862 4.3682 4.3682 4.4898 4.4898 4.8546 4.8546 5.0067 5.0067 5.2148 5.2148 5.3042 5.3042 5.3942 5.3942 5.4978 5.4978 5.6761 5.6761 5.6857 5.6857 5.7752 5.7752 5.7953 5.7953 5.9168 5.9168 5.9398 5.9398 6.0462 6.0462 6.0572 6.0572 6.3829 6.3829 6.4011 6.4011 6.6349 6.6349 6.6533 6.6533 6.9404 6.9404 6.9583 6.9583 9.3209 9.3209 9.3947 9.3947 9.8176 9.8176 9.9825 9.9825 10.2019 10.2019 10.6718 10.6718 10.7442 10.7442 10.9999 10.9999 11.5867 11.5867 11.8639 11.8639 12.1594 12.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9845 ev ! total energy = -477.83079736 Ry Harris-Foulkes estimate = -477.83079737 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.39720286 Ry hartree contribution = 132.19650555 Ry xc contribution = -111.33496422 Ry ewald contribution = -378.29513583 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file Bi2O3.save init_run : 3.76s CPU 4.42s WALL ( 1 calls) electrons : 237.96s CPU 243.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 3.41s WALL ( 1 calls) potinit : 0.14s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 209.01s CPU 213.45s WALL ( 26 calls) sum_band : 25.99s CPU 26.23s WALL ( 26 calls) v_of_rho : 0.48s CPU 0.50s WALL ( 27 calls) v_h : 0.04s CPU 0.05s WALL ( 27 calls) v_xc : 0.44s CPU 0.45s WALL ( 27 calls) newd : 1.78s CPU 1.79s WALL ( 27 calls) mix_rho : 0.37s CPU 0.39s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.23s WALL ( 636 calls) cegterg : 205.97s CPU 210.37s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.82s WALL ( 312 calls) addusdens : 0.75s CPU 0.75s WALL ( 26 calls) Called by *egterg: h_psi : 118.50s CPU 120.18s WALL ( 1119 calls) s_psi : 7.08s CPU 7.12s WALL ( 1119 calls) g_psi : 0.19s CPU 0.16s WALL ( 795 calls) cdiaghg : 58.99s CPU 58.97s WALL ( 1107 calls) cegterg:over : 9.45s CPU 9.27s WALL ( 795 calls) cegterg:upda : 4.02s CPU 4.20s WALL ( 795 calls) cegterg:last : 2.54s CPU 2.64s WALL ( 328 calls) Called by h_psi: h_psi:vloc : 103.92s CPU 104.85s WALL ( 1119 calls) h_psi:vnl : 14.51s CPU 15.19s WALL ( 1119 calls) add_vuspsi : 6.92s CPU 7.43s WALL ( 1119 calls) General routines calbec : 10.48s CPU 10.66s WALL ( 1431 calls) fft : 1.26s CPU 1.31s WALL ( 821 calls) ffts : 0.10s CPU 0.10s WALL ( 212 calls) fftw : 122.97s CPU 118.88s WALL ( 516264 calls) interpolate : 0.41s CPU 0.42s WALL ( 212 calls) Parallel routines fft_scatter : 116.59s CPU 89.14s WALL ( 517297 calls) PWSCF : 4m 7.70s CPU 4m16.44s WALL This run was terminated on: 5:27:21 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=