Program PWSCF v.5.1.1 starts on 22Jul2015 at 5: 2:43 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 74 43 12 3398 1493 218 Max 75 44 13 3405 1514 222 Sum 4765 2773 769 217653 96135 14067 bravais-lattice index = 14 lattice parameter (alat) = 14.6435 a.u. unit-cell volume = 2211.5505 (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)= 14.643487 celldm(2)= 1.000000 celldm(3)= 0.813266 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 0.813266 ) 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 1.229610 ) 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) 6 Sym. Ops. (no inversion) found ( 3 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4066331 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4066331 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4066331 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 -6 -5 3s_v 5 -4 6 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 13 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 0.3074024), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6148048), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3074024), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6148048), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3074024), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6148048), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3074024), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.6148048), wk = 0.0937500 k( 13) = ( -0.2500000 -0.4330127 0.3074024), 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 = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 217653 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 96135 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 392, 134) NL pseudopotentials 0.89 Mb ( 196, 296) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3405) G-vector shells 0.01 Mb ( 1561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 392, 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 6.2 secs per-process dynamical memory: 49.2 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 15.0 secs total energy = -475.60192006 Ry Harris-Foulkes estimate = -479.51875842 Ry estimated scf accuracy < 8.96848514 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.01E-03, avg # of iterations = 2.2 total cpu time spent up to now is 24.3 secs total energy = -477.54940013 Ry Harris-Foulkes estimate = -477.59576896 Ry estimated scf accuracy < 0.24414187 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 6.4 total cpu time spent up to now is 49.6 secs total energy = -477.63775894 Ry Harris-Foulkes estimate = -477.69465608 Ry estimated scf accuracy < 0.13857481 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.1 total cpu time spent up to now is 60.4 secs total energy = -477.66641136 Ry Harris-Foulkes estimate = -477.68518815 Ry estimated scf accuracy < 0.09174270 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -477.65275590 Ry Harris-Foulkes estimate = -477.67193360 Ry estimated scf accuracy < 0.03772761 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 79.6 secs total energy = -477.66584493 Ry Harris-Foulkes estimate = -477.66965963 Ry estimated scf accuracy < 0.01106006 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-06, avg # of iterations = 1.3 total cpu time spent up to now is 86.7 secs total energy = -477.66641133 Ry Harris-Foulkes estimate = -477.66677567 Ry estimated scf accuracy < 0.00168314 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 5.9 total cpu time spent up to now is 103.9 secs total energy = -477.66741571 Ry Harris-Foulkes estimate = -477.66735784 Ry estimated scf accuracy < 0.00030722 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 1.2 total cpu time spent up to now is 110.9 secs total energy = -477.66720338 Ry Harris-Foulkes estimate = -477.66742467 Ry estimated scf accuracy < 0.00052372 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.6 total cpu time spent up to now is 119.1 secs total energy = -477.66726678 Ry Harris-Foulkes estimate = -477.66727152 Ry estimated scf accuracy < 0.00001481 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 4.6 total cpu time spent up to now is 137.4 secs total energy = -477.66731522 Ry Harris-Foulkes estimate = -477.66731291 Ry estimated scf accuracy < 0.00005779 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 144.3 secs total energy = -477.66729512 Ry Harris-Foulkes estimate = -477.66731529 Ry estimated scf accuracy < 0.00006590 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.5 total cpu time spent up to now is 153.8 secs total energy = -477.66729552 Ry Harris-Foulkes estimate = -477.66730015 Ry estimated scf accuracy < 0.00000774 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 4.0 total cpu time spent up to now is 169.5 secs total energy = -477.66730211 Ry Harris-Foulkes estimate = -477.66730707 Ry estimated scf accuracy < 0.00002670 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 176.4 secs total energy = -477.66729717 Ry Harris-Foulkes estimate = -477.66730269 Ry estimated scf accuracy < 0.00001165 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 3.8 total cpu time spent up to now is 190.5 secs total energy = -477.66730059 Ry Harris-Foulkes estimate = -477.66730351 Ry estimated scf accuracy < 0.00000776 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 197.4 secs total energy = -477.66730133 Ry Harris-Foulkes estimate = -477.66730140 Ry estimated scf accuracy < 0.00000049 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 213.6 secs total energy = -477.66730203 Ry Harris-Foulkes estimate = -477.66730216 Ry estimated scf accuracy < 0.00000053 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 220.5 secs total energy = -477.66730198 Ry Harris-Foulkes estimate = -477.66730205 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.2 total cpu time spent up to now is 232.3 secs total energy = -477.66730204 Ry Harris-Foulkes estimate = -477.66730207 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 239.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12049 PWs) bands (ev): -12.6193 -12.6193 -11.8256 -11.8256 -11.8133 -11.8133 -11.6392 -11.6392 -11.1828 -11.1828 -11.1459 -11.1459 -10.8459 -10.8459 -10.5859 -10.5859 -10.5361 -10.5361 -10.5304 -10.5304 -10.3737 -10.3737 -10.3652 -10.3652 -3.9696 -3.9696 -3.9582 -3.9582 -3.8359 -3.8359 -3.4338 -3.4338 -3.1584 -3.1584 -3.1240 -3.1240 -3.0077 -3.0077 -1.3621 -1.3621 0.9034 0.9034 1.3485 1.3485 1.4948 1.4948 1.5103 1.5103 1.6916 1.6916 1.7675 1.7675 2.0119 2.0119 2.0183 2.0183 2.2629 2.2629 2.4466 2.4466 2.4519 2.4519 2.9419 2.9419 3.0213 3.0213 3.1575 3.1575 3.3499 3.3499 3.4092 3.4092 3.5302 3.5302 3.5866 3.5866 3.8731 3.8731 3.9989 3.9989 4.0091 4.0091 4.1629 4.1629 4.1900 4.1900 4.5280 4.5280 4.7787 4.7787 4.8117 4.8117 4.8791 4.8791 5.0540 5.0540 5.0569 5.0569 5.1808 5.1808 5.2500 5.2500 5.3698 5.3698 5.3766 5.3766 5.9337 5.9337 6.0107 6.0107 6.1726 6.1726 7.4453 7.4453 8.2542 8.2542 8.3067 8.3067 8.5580 8.5580 9.4824 9.4824 9.5957 9.5957 9.8610 9.8610 9.8938 9.8938 10.4061 10.4061 10.5067 10.5067 10.5413 10.5413 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 0.3074 ( 11984 PWs) bands (ev): -12.5117 -12.5117 -11.8476 -11.8476 -11.7431 -11.7419 -11.7287 -11.7287 -11.2913 -11.2893 -11.2612 -11.2612 -10.7490 -10.7490 -10.5932 -10.5932 -10.5109 -10.5058 -10.5058 -10.5024 -10.4010 -10.3835 -10.3834 -10.3834 -3.8485 -3.8485 -3.8357 -3.8357 -3.8345 -3.8264 -3.5340 -3.5340 -3.2792 -3.2792 -3.2490 -3.2468 -2.7041 -2.7041 -1.5715 -1.5715 0.9430 0.9430 1.3196 1.3196 1.5654 1.5654 1.6202 1.6900 1.6900 1.7460 1.8925 1.8925 2.0388 2.1063 2.1101 2.1101 2.3294 2.3294 2.4686 2.5315 2.5497 2.5497 2.7614 2.7614 2.9081 2.9857 2.9857 3.0507 3.2817 3.2817 3.3058 3.3119 3.5199 3.5199 3.5703 3.6173 3.8245 3.8245 3.9336 3.9864 4.0213 4.0213 4.2150 4.2424 4.2424 4.2476 4.5124 4.5124 4.7497 4.7497 4.7695 4.8086 4.9556 4.9556 5.0239 5.0239 5.0316 5.0628 5.1109 5.1109 5.2832 5.2832 5.4175 5.4694 5.4694 5.5030 5.8080 5.8080 5.8523 5.9054 5.9106 5.9106 7.8307 7.8307 8.1135 8.3785 8.3785 8.5706 8.5706 8.6547 9.3195 9.3395 9.3395 9.5245 9.6390 9.6390 9.8271 9.8271 10.3867 10.3867 10.4543 10.4543 10.6340 10.7870 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 0.0000-0.6148 ( 11978 PWs) bands (ev): -12.2196 -12.2196 -12.2196 -12.2196 -11.5284 -11.5284 -11.5283 -11.5283 -11.5094 -11.5094 -11.5094 -11.5094 -10.6368 -10.6368 -10.6368 -10.6368 -10.4557 -10.4557 -10.4394 -10.4394 -10.4394 -10.4394 -10.4382 -10.4382 -3.7306 -3.7306 -3.7306 -3.7306 -3.5600 -3.5600 -3.5600 -3.5600 -3.5402 -3.5402 -3.5332 -3.5332 -2.0912 -2.0912 -2.0912 -2.0912 1.0721 1.0721 1.0721 1.0721 1.7535 1.7535 1.7535 1.7535 2.0545 2.0545 2.0599 2.0599 2.0599 2.0599 2.1319 2.1319 2.3773 2.3773 2.5077 2.5077 2.5077 2.5077 2.6214 2.6214 2.7294 2.7294 2.7294 2.7294 3.3441 3.3441 3.3441 3.3441 3.4774 3.4774 3.4987 3.4987 4.1692 4.1692 4.1692 4.1692 4.1815 4.1815 4.2127 4.2127 4.2755 4.2755 4.2755 4.2755 4.7785 4.7785 4.8162 4.8162 4.8162 4.8162 4.8717 4.8717 5.0001 5.0001 5.0001 5.0001 5.5002 5.5002 5.5002 5.5002 5.5846 5.5846 5.6128 5.6128 5.6128 5.6128 5.6676 5.6676 8.3807 8.3807 8.3807 8.3807 8.5725 8.5725 8.8354 8.8354 8.8354 8.8354 9.0888 9.0888 9.6237 9.6237 9.6237 9.6237 10.4191 10.4191 10.4191 10.4191 10.8648 10.8648 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 ( 12008 PWs) bands (ev): -12.5431 -12.5411 -11.9368 -11.9346 -11.8591 -11.8586 -11.6240 -11.6220 -11.1924 -11.1891 -11.1465 -11.1436 -10.8375 -10.8354 -10.6078 -10.6061 -10.5053 -10.5009 -10.4626 -10.4618 -10.3935 -10.3889 -10.3653 -10.3633 -4.1026 -4.0979 -4.0152 -4.0120 -3.6768 -3.6711 -3.6146 -3.6098 -3.2446 -3.2332 -2.9158 -2.9072 -2.6876 -2.6844 -1.4610 -1.4591 0.7156 0.8824 1.1149 1.1513 1.2606 1.4029 1.5178 1.5698 1.6502 1.8074 1.8436 1.8519 1.9167 1.9938 2.0445 2.1255 2.2236 2.2402 2.4046 2.4851 2.5392 2.6615 2.8246 2.8704 2.9213 3.0156 3.0740 3.1783 3.2208 3.2657 3.3480 3.4372 3.4875 3.5458 3.5544 3.6684 3.8652 3.8826 3.9148 3.9480 4.0647 4.0841 4.1880 4.2258 4.3332 4.4052 4.6212 4.6607 4.7209 4.7520 4.8288 4.8491 4.9615 4.9782 4.9893 5.0129 5.0382 5.0556 5.1361 5.1566 5.2338 5.2602 5.2852 5.3128 5.3244 5.3374 5.7781 5.8664 5.9432 5.9733 6.0849 6.0914 7.8359 7.9382 8.3323 8.3783 8.4971 8.6877 8.7534 8.9264 9.2352 9.3692 9.4686 9.6024 9.6787 9.7286 9.9135 9.9593 10.2831 10.3274 10.5175 10.5761 10.5950 10.7611 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 0.3074 ( 12038 PWs) bands (ev): -12.4393 -12.4371 -11.8557 -11.8521 -11.8123 -11.8062 -11.7644 -11.7616 -11.3354 -11.3320 -11.2769 -11.2750 -10.7434 -10.7402 -10.6024 -10.5949 -10.4788 -10.4727 -10.4490 -10.4434 -10.4065 -10.3948 -10.3758 -10.3682 -4.0657 -4.0614 -3.9275 -3.9218 -3.7206 -3.7194 -3.5140 -3.5078 -3.2852 -3.2817 -2.9665 -2.9598 -2.5615 -2.5562 -1.6476 -1.6439 0.7750 0.8926 1.0821 1.1212 1.4081 1.4797 1.5376 1.5728 1.6706 1.7942 1.8439 1.9622 2.0333 2.0661 2.1685 2.2365 2.2974 2.3313 2.4398 2.5552 2.5645 2.6329 2.7525 2.7917 2.8913 2.9137 3.0810 3.1142 3.1891 3.2280 3.2929 3.3464 3.3996 3.4336 3.5155 3.5757 3.7369 3.8168 3.9341 3.9621 4.1302 4.1490 4.2097 4.2411 4.3537 4.3914 4.5620 4.6261 4.7017 4.7414 4.8532 4.8643 4.9626 4.9823 5.0343 5.0479 5.0644 5.0935 5.1381 5.1437 5.2628 5.2856 5.3412 5.3769 5.5241 5.5477 5.6979 5.7642 5.8343 5.8626 5.9258 5.9351 7.9564 8.0395 8.3445 8.3623 8.5020 8.5871 8.7871 8.9144 9.1075 9.2607 9.3139 9.4738 9.6438 9.6997 9.7813 9.9430 10.1988 10.3987 10.4813 10.5649 10.6937 10.7528 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 0.2887-0.6148 ( 12056 PWs) bands (ev): -12.1598 -12.1598 -12.1571 -12.1571 -11.6194 -11.6194 -11.6161 -11.6161 -11.5351 -11.5351 -11.5327 -11.5327 -10.6381 -10.6381 -10.6278 -10.6278 -10.4380 -10.4380 -10.4259 -10.4259 -10.4089 -10.4089 -10.3987 -10.3987 -3.9601 -3.9601 -3.9563 -3.9563 -3.5701 -3.5701 -3.5641 -3.5641 -3.2017 -3.2017 -3.1964 -3.1964 -2.0934 -2.0934 -2.0897 -2.0897 0.9233 0.9233 1.0671 1.0671 1.3918 1.3918 1.6102 1.6102 1.8338 1.8338 1.9594 1.9594 2.1877 2.1877 2.2829 2.2829 2.3718 2.3718 2.5202 2.5202 2.5836 2.5836 2.6613 2.6613 2.7679 2.7679 2.9228 2.9228 3.1457 3.1457 3.2439 3.2439 3.4619 3.4619 3.5262 3.5262 3.9992 3.9992 4.0534 4.0534 4.1997 4.1997 4.2417 4.2417 4.4908 4.4908 4.5368 4.5368 4.7879 4.7879 4.8246 4.8246 4.8864 4.8864 4.9172 4.9172 4.9618 4.9618 5.0153 5.0153 5.4655 5.4655 5.5020 5.5020 5.6046 5.6046 5.6281 5.6281 5.7121 5.7121 5.7422 5.7422 8.1661 8.1661 8.3521 8.3521 8.6592 8.6592 8.8442 8.8442 8.9537 8.9537 9.2334 9.2334 9.5027 9.5027 9.7603 9.7603 10.3657 10.3657 10.5080 10.5080 10.7411 10.7411 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 ( 12024 PWs) bands (ev): -12.4183 -12.4183 -12.1002 -12.1002 -11.8931 -11.8931 -11.6055 -11.6055 -11.2055 -11.2055 -11.1383 -11.1383 -10.8216 -10.8216 -10.6089 -10.6089 -10.4793 -10.4793 -10.4303 -10.4303 -10.3959 -10.3959 -10.3594 -10.3594 -4.1789 -4.1789 -4.0511 -4.0511 -3.8188 -3.8188 -3.4601 -3.4601 -3.1301 -3.1301 -2.9095 -2.9095 -2.3909 -2.3909 -1.6046 -1.6046 0.5898 0.5898 1.1264 1.1264 1.2472 1.2472 1.5300 1.5300 1.6192 1.6192 1.8651 1.8651 1.9825 1.9825 2.0995 2.0995 2.3144 2.3144 2.5045 2.5045 2.6593 2.6593 2.7778 2.7778 2.8821 2.8821 2.9914 2.9914 3.2312 3.2312 3.3735 3.3735 3.5586 3.5586 3.7410 3.7410 3.8563 3.8563 3.9432 3.9432 4.0177 4.0177 4.2039 4.2039 4.3198 4.3198 4.5933 4.5933 4.7473 4.7473 4.8465 4.8465 4.9979 4.9979 5.0516 5.0516 5.1416 5.1416 5.1915 5.1915 5.2351 5.2351 5.2680 5.2680 5.2994 5.2994 5.8027 5.8027 5.9400 5.9400 6.0286 6.0286 8.3003 8.3003 8.4754 8.4754 8.7877 8.7877 9.0143 9.0143 9.1946 9.1946 9.5621 9.5621 9.6924 9.6924 9.8881 9.8881 10.2754 10.2754 10.5117 10.5117 10.6430 10.6430 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 0.3074 ( 12054 PWs) bands (ev): -12.3222 -12.3220 -12.0047 -12.0047 -11.8066 -11.8051 -11.7540 -11.7537 -11.3938 -11.3911 -11.2831 -11.2790 -10.7369 -10.7295 -10.6004 -10.5850 -10.4490 -10.4480 -10.4200 -10.4171 -10.3954 -10.3894 -10.3638 -10.3564 -4.1500 -4.1462 -3.9990 -3.9956 -3.8113 -3.8104 -3.3843 -3.3818 -3.1754 -3.1731 -2.8340 -2.8331 -2.3753 -2.3726 -1.7653 -1.7634 0.6048 0.6497 1.0886 1.1533 1.3250 1.3318 1.4398 1.4847 1.6851 1.7492 1.8249 1.8552 1.8710 1.9755 2.1724 2.3008 2.3232 2.3492 2.5354 2.5637 2.6134 2.6477 2.7302 2.8047 2.9425 2.9861 3.0636 3.0651 3.1008 3.1385 3.2839 3.3896 3.4146 3.4341 3.5882 3.6917 3.7079 3.7197 3.9594 3.9871 4.0365 4.0822 4.2216 4.2591 4.4121 4.4212 4.5324 4.5783 4.8193 4.8683 4.8841 4.9241 4.9771 4.9878 5.0489 5.0517 5.1323 5.1483 5.1670 5.1719 5.2425 5.2671 5.3102 5.3316 5.5163 5.5193 5.7485 5.7538 5.8423 5.8472 5.9153 5.9691 8.1415 8.2260 8.3388 8.4614 8.5834 8.6064 8.9076 8.9138 9.2149 9.3168 9.4291 9.4363 9.5397 9.7936 9.8419 9.9617 10.2484 10.3088 10.5116 10.5230 10.5833 10.7606 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 = 0.0000-0.5774-0.6148 ( 12012 PWs) bands (ev): -12.0681 -12.0681 -12.0681 -12.0681 -11.7412 -11.7412 -11.7406 -11.7406 -11.5519 -11.5519 -11.5490 -11.5490 -10.6361 -10.6361 -10.6229 -10.6229 -10.4141 -10.4141 -10.4122 -10.4122 -10.3797 -10.3797 -10.3702 -10.3702 -4.0635 -4.0635 -4.0596 -4.0596 -3.5857 -3.5857 -3.5840 -3.5840 -2.9500 -2.9500 -2.9489 -2.9489 -2.1145 -2.1145 -2.1128 -2.1128 0.8823 0.8823 0.8921 0.8921 1.3343 1.3343 1.4199 1.4199 1.7312 1.7312 1.8616 1.8616 2.1129 2.1129 2.2023 2.2023 2.4145 2.4145 2.5490 2.5490 2.6806 2.6806 2.7103 2.7103 2.8536 2.8536 2.8679 2.8679 3.0862 3.0862 3.1280 3.1280 3.7297 3.7297 3.7469 3.7469 3.8493 3.8493 3.8773 3.8773 4.1793 4.1793 4.2060 4.2060 4.5378 4.5378 4.5421 4.5421 4.7821 4.7821 4.8144 4.8144 4.9598 4.9598 4.9962 4.9962 5.0724 5.0724 5.0930 5.0930 5.5471 5.5471 5.5565 5.5565 5.6117 5.6117 5.6518 5.6518 5.7157 5.7157 5.7211 5.7211 8.1298 8.1298 8.2821 8.2821 8.6108 8.6108 8.6875 8.6875 9.2134 9.2134 9.3491 9.3491 9.5358 9.5358 9.8515 9.8515 10.4482 10.4482 10.4911 10.4911 10.7800 10.7801 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 ( 12006 PWs) bands (ev): -12.4276 -12.4256 -12.0364 -12.0359 -11.9599 -11.9586 -11.6063 -11.6050 -11.1909 -11.1882 -11.1461 -11.1457 -10.7869 -10.7828 -10.6589 -10.6522 -10.4728 -10.4704 -10.4354 -10.4349 -10.3945 -10.3869 -10.3555 -10.3551 -4.1544 -4.1531 -4.0902 -4.0893 -3.7478 -3.7466 -3.6190 -3.6134 -3.0436 -3.0421 -2.6839 -2.6781 -2.6318 -2.6252 -1.5942 -1.5941 0.5588 0.6079 1.0855 1.2029 1.2462 1.2516 1.5181 1.6148 1.6316 1.6550 1.8102 1.9173 1.9734 2.0204 2.0865 2.1759 2.2292 2.2966 2.3966 2.4380 2.5534 2.5763 2.8462 2.8463 2.9227 2.9369 3.0222 3.0229 3.2447 3.3038 3.3755 3.3775 3.5558 3.5854 3.6403 3.6455 3.8193 3.8467 3.8996 3.9087 3.9701 3.9816 4.0859 4.1744 4.6021 4.6479 4.6517 4.6720 4.6922 4.7355 4.7523 4.8103 4.9509 4.9661 5.0103 5.0130 5.0602 5.0610 5.1861 5.1909 5.2384 5.2442 5.2650 5.2753 5.3215 5.3397 5.8105 5.8245 5.9640 6.0076 6.0312 6.0429 8.2267 8.2840 8.4768 8.5012 8.8085 8.8399 8.9231 9.0493 9.2517 9.2992 9.3304 9.5318 9.6255 9.6692 9.9242 9.9298 10.2489 10.3467 10.4752 10.5658 10.6520 10.7413 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 0.3074 ( 12039 PWs) bands (ev): -12.3329 -12.3307 -11.9427 -11.9413 -11.8678 -11.8673 -11.7498 -11.7487 -11.3690 -11.3642 -11.3171 -11.3156 -10.6995 -10.6910 -10.6132 -10.6033 -10.4582 -10.4554 -10.4175 -10.4160 -10.3954 -10.3897 -10.3636 -10.3599 -4.1267 -4.1255 -4.0540 -4.0525 -3.7151 -3.7124 -3.5453 -3.5410 -3.0557 -3.0536 -2.7756 -2.7694 -2.4816 -2.4782 -1.7613 -1.7608 0.6549 0.6677 1.0917 1.1557 1.3016 1.3119 1.4909 1.5367 1.6456 1.7237 1.7754 1.8995 1.9935 2.0859 2.1806 2.2498 2.3598 2.4051 2.4777 2.5007 2.5454 2.6562 2.6646 2.7391 2.8687 2.9647 3.0485 3.0992 3.1896 3.2172 3.2776 3.3154 3.4761 3.5229 3.6134 3.6499 3.7347 3.7540 3.7915 3.8029 4.0296 4.0425 4.1426 4.1960 4.5870 4.6331 4.6929 4.7393 4.7953 4.8076 4.8811 4.8907 4.9504 4.9659 5.0109 5.0244 5.0462 5.0511 5.1328 5.1363 5.2467 5.2645 5.2665 5.3071 5.5585 5.5787 5.7515 5.7797 5.8151 5.8363 5.8755 5.8810 8.2858 8.3459 8.3812 8.4342 8.6639 8.7316 8.8222 8.9708 9.1411 9.3685 9.4069 9.4669 9.5924 9.6453 9.8214 9.9982 10.3016 10.3439 10.4967 10.5128 10.6919 10.6972 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 0.4330-0.6148 ( 12048 PWs) bands (ev): -12.0771 -12.0748 -12.0672 -12.0648 -11.7306 -11.7303 -11.7169 -11.7162 -11.5805 -11.5772 -11.5569 -11.5565 -10.6394 -10.6216 -10.6119 -10.6084 -10.4364 -10.4312 -10.4090 -10.4083 -10.3910 -10.3747 -10.3644 -10.3630 -4.0636 -4.0612 -4.0574 -4.0553 -3.6024 -3.6016 -3.5934 -3.5904 -2.9372 -2.9349 -2.9271 -2.9229 -2.1378 -2.1378 -2.1119 -2.1104 0.7707 0.8160 0.9657 1.0225 1.3190 1.3735 1.4189 1.4863 1.7327 1.8080 1.9387 2.0108 2.0257 2.0478 2.1322 2.2382 2.2505 2.3221 2.4113 2.4131 2.5787 2.5867 2.6736 2.6900 2.8403 2.8592 2.9904 3.0324 3.1570 3.1796 3.2838 3.2911 3.5305 3.5827 3.7214 3.7485 3.8104 3.8609 3.9529 3.9664 4.1616 4.1730 4.1881 4.2029 4.5515 4.5868 4.6701 4.7005 4.7270 4.7407 4.8093 4.8224 4.9234 4.9582 4.9898 5.0188 5.0263 5.0611 5.0877 5.0998 5.4928 5.5088 5.5402 5.5413 5.5931 5.6193 5.6712 5.6741 5.7016 5.7036 5.7157 5.7322 7.9564 8.0888 8.2095 8.3176 8.7161 8.7571 8.8138 8.9019 9.1242 9.1814 9.2557 9.3225 9.5314 9.5700 9.6636 9.9494 10.3085 10.3778 10.5541 10.5735 10.6939 10.7112 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 0.3074 ( 12039 PWs) bands (ev): -12.3277 -12.3258 -11.9442 -11.9442 -11.8798 -11.8781 -11.7610 -11.7589 -11.3530 -11.3504 -11.2929 -11.2910 -10.7138 -10.7091 -10.6344 -10.6325 -10.4386 -10.4366 -10.4315 -10.4264 -10.3954 -10.3830 -10.3541 -10.3490 -4.1245 -4.1217 -4.0413 -4.0395 -3.7335 -3.7328 -3.5736 -3.5736 -3.0138 -3.0133 -2.7398 -2.7377 -2.5109 -2.5052 -1.7499 -1.7473 0.5423 0.5933 1.1436 1.1707 1.3716 1.3878 1.4997 1.5285 1.6717 1.7056 1.9164 1.9379 1.9575 2.0177 2.1094 2.1322 2.2258 2.2708 2.3416 2.3487 2.5352 2.5932 2.7248 2.7496 2.9182 2.9709 3.0764 3.1121 3.2168 3.2851 3.3689 3.3741 3.5413 3.5724 3.6173 3.6635 3.8097 3.8125 3.8912 3.9442 4.0153 4.0268 4.2570 4.2860 4.4735 4.4904 4.5906 4.6447 4.6676 4.7172 4.7953 4.8074 4.9808 4.9847 5.0324 5.0364 5.1677 5.1827 5.2337 5.2418 5.2597 5.2624 5.4007 5.4073 5.4534 5.4613 5.7252 5.7270 5.8927 5.9367 5.9859 5.9897 7.9440 8.0085 8.2572 8.3611 8.7182 8.7753 8.8963 9.0559 9.2132 9.2505 9.3353 9.3420 9.5205 9.8249 9.8345 9.8922 10.1863 10.3937 10.4330 10.5270 10.6912 10.7303 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 6.4785 ev ! total energy = -477.66730204 Ry Harris-Foulkes estimate = -477.66730205 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.55632157 Ry hartree contribution = 149.80727039 Ry xc contribution = -111.21271632 Ry ewald contribution = -351.70553454 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Bi2O3.save init_run : 3.75s CPU 4.61s WALL ( 1 calls) electrons : 228.87s CPU 233.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.49s WALL ( 1 calls) potinit : 0.17s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 202.82s CPU 206.49s WALL ( 21 calls) sum_band : 23.41s CPU 23.64s WALL ( 21 calls) v_of_rho : 0.39s CPU 0.46s WALL ( 22 calls) v_h : 0.03s CPU 0.03s WALL ( 22 calls) v_xc : 0.36s CPU 0.40s WALL ( 22 calls) newd : 1.56s CPU 1.57s WALL ( 22 calls) mix_rho : 0.32s CPU 0.35s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.24s WALL ( 559 calls) cegterg : 199.67s CPU 203.31s WALL ( 273 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.72s WALL ( 273 calls) addusdens : 0.66s CPU 0.66s WALL ( 21 calls) Called by *egterg: h_psi : 111.72s CPU 113.30s WALL ( 1036 calls) s_psi : 6.79s CPU 6.81s WALL ( 1036 calls) g_psi : 0.14s CPU 0.16s WALL ( 750 calls) cdiaghg : 60.39s CPU 60.31s WALL ( 1023 calls) cegterg:over : 9.50s CPU 9.36s WALL ( 750 calls) cegterg:upda : 4.26s CPU 4.45s WALL ( 750 calls) cegterg:last : 2.07s CPU 2.15s WALL ( 273 calls) Called by h_psi: h_psi:vloc : 97.73s CPU 98.75s WALL ( 1036 calls) h_psi:vnl : 13.93s CPU 14.42s WALL ( 1036 calls) add_vuspsi : 6.53s CPU 6.99s WALL ( 1036 calls) General routines calbec : 10.07s CPU 10.07s WALL ( 1309 calls) fft : 1.00s CPU 1.08s WALL ( 666 calls) ffts : 0.09s CPU 0.09s WALL ( 172 calls) fftw : 114.44s CPU 111.33s WALL ( 465716 calls) interpolate : 0.36s CPU 0.37s WALL ( 172 calls) Parallel routines fft_scatter : 105.93s CPU 83.95s WALL ( 466554 calls) PWSCF : 3m59.02s CPU 4m 8.30s WALL This run was terminated on: 5: 6:51 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=