Program PWSCF v.5.1.1 starts on 22Jul2015 at 5:29:33 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 65 38 10 3531 1549 223 Max 66 39 11 3538 1581 228 Sum 4223 2447 681 226259 99939 14427 bravais-lattice index = 14 lattice parameter (alat) = 12.7090 a.u. unit-cell volume = 2297.0625 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 12.708974 celldm(2)= 1.040102 celldm(3)= 1.159220 celldm(4)= -0.299607 celldm(5)= 0.020210 celldm(6)= -0.226226 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.235299 1.013137 0.000000 ) a(3) = ( 0.023427 -0.351113 1.104518 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.232247 0.052618 ) b(2) = ( 0.000000 0.987033 0.313766 ) b(3) = ( 0.000000 0.000000 0.905372 ) 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) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3017906), wk = 0.0740741 k( 3) = ( 0.0000000 0.3290110 0.1045886), wk = 0.0740741 k( 4) = ( 0.0000000 0.3290110 0.4063793), wk = 0.0740741 k( 5) = ( 0.0000000 0.3290110 -0.1972020), wk = 0.0740741 k( 6) = ( 0.3333333 0.0774158 0.0175394), wk = 0.0740741 k( 7) = ( 0.3333333 0.0774158 0.3193301), wk = 0.0740741 k( 8) = ( 0.3333333 0.0774158 -0.2842512), wk = 0.0740741 k( 9) = ( 0.3333333 0.4064268 0.1221281), wk = 0.0740741 k( 10) = ( 0.3333333 0.4064268 0.4239187), wk = 0.0740741 k( 11) = ( 0.3333333 0.4064268 -0.1796626), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2515952 -0.0870492), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2515952 0.2147414), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2515952 -0.3888399), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 226259 G-vectors FFT dimensions: ( 75, 75, 90) Smooth grid: 99939 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 396, 148) NL pseudopotentials 0.98 Mb ( 198, 324) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3536) G-vector shells 0.03 Mb ( 3496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.58 Mb ( 396, 592) Each subspace H/S matrix 5.35 Mb ( 592, 592) Each matrix 1.46 Mb ( 324, 2, 148) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 123.99311, renormalised to 124.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 51.5 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 20.5 secs total energy = -540.59047003 Ry Harris-Foulkes estimate = -544.22437515 Ry estimated scf accuracy < 8.50689741 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 2.1 total cpu time spent up to now is 34.0 secs total energy = -542.35759644 Ry Harris-Foulkes estimate = -542.42012131 Ry estimated scf accuracy < 0.29151903 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 5.7 total cpu time spent up to now is 63.6 secs total energy = -542.46890060 Ry Harris-Foulkes estimate = -542.50025281 Ry estimated scf accuracy < 0.12899830 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.0 secs total energy = -542.46974506 Ry Harris-Foulkes estimate = -542.47704060 Ry estimated scf accuracy < 0.04179421 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 3.4 total cpu time spent up to now is 94.5 secs total energy = -542.47503619 Ry Harris-Foulkes estimate = -542.49470162 Ry estimated scf accuracy < 0.06599937 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 105.0 secs total energy = -542.46846151 Ry Harris-Foulkes estimate = -542.47783407 Ry estimated scf accuracy < 0.02072042 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 3.0 total cpu time spent up to now is 122.3 secs total energy = -542.47817990 Ry Harris-Foulkes estimate = -542.48068676 Ry estimated scf accuracy < 0.00721899 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-06, avg # of iterations = 1.2 total cpu time spent up to now is 132.9 secs total energy = -542.47855327 Ry Harris-Foulkes estimate = -542.47870584 Ry estimated scf accuracy < 0.00147283 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 3.7 total cpu time spent up to now is 152.3 secs total energy = -542.47911881 Ry Harris-Foulkes estimate = -542.47911325 Ry estimated scf accuracy < 0.00005361 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 2.5 total cpu time spent up to now is 166.1 secs total energy = -542.47911109 Ry Harris-Foulkes estimate = -542.47912809 Ry estimated scf accuracy < 0.00005453 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 1.1 total cpu time spent up to now is 176.6 secs total energy = -542.47911156 Ry Harris-Foulkes estimate = -542.47911524 Ry estimated scf accuracy < 0.00001192 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 4.6 total cpu time spent up to now is 198.6 secs total energy = -542.47911741 Ry Harris-Foulkes estimate = -542.47911773 Ry estimated scf accuracy < 0.00000098 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 2.1 total cpu time spent up to now is 210.0 secs total energy = -542.47911753 Ry Harris-Foulkes estimate = -542.47911752 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 237.6 secs total energy = -542.47911777 Ry Harris-Foulkes estimate = -542.47911783 Ry estimated scf accuracy < 0.00000053 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 248.0 secs total energy = -542.47911773 Ry Harris-Foulkes estimate = -542.47911778 Ry estimated scf accuracy < 0.00000034 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 260.4 secs total energy = -542.47911771 Ry Harris-Foulkes estimate = -542.47911774 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 270.9 secs total energy = -542.47911769 Ry Harris-Foulkes estimate = -542.47911772 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 288.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12475 PWs) bands (ev): -13.1430 -13.1430 -12.2413 -12.2413 -11.8618 -11.8618 -11.8502 -11.8502 -11.6465 -11.6465 -11.4054 -11.4054 -11.3985 -11.3985 -11.2034 -11.2034 -11.1131 -11.1131 -11.0155 -11.0155 -10.9568 -10.9568 -10.9017 -10.9017 -10.7419 -10.7419 -10.5852 -10.5852 -4.2305 -4.2305 -4.1394 -4.1394 -4.0575 -4.0575 -3.7207 -3.7207 -3.1797 -3.1797 -3.1490 -3.1490 -2.9751 -2.9751 -0.1892 -0.1892 -0.0436 -0.0436 0.8708 0.8708 0.9184 0.9184 1.2265 1.2265 1.3102 1.3102 1.3516 1.3516 1.4479 1.4479 1.7483 1.7483 2.0598 2.0598 2.1049 2.1049 2.3186 2.3186 2.4557 2.4557 2.5266 2.5266 2.6679 2.6679 2.7941 2.7941 3.1985 3.1985 3.2989 3.2989 3.3249 3.3249 3.5372 3.5372 3.6055 3.6055 3.6728 3.6728 3.9115 3.9115 3.9682 3.9682 4.0331 4.0331 4.1727 4.1727 4.1945 4.1945 4.2912 4.2912 4.3554 4.3554 4.4173 4.4173 4.4392 4.4392 4.5000 4.5000 4.6624 4.6624 4.7278 4.7278 4.7521 4.7521 4.9363 4.9363 5.0062 5.0062 5.0674 5.0674 5.1821 5.1821 5.6375 5.6375 5.8267 5.8267 7.4506 7.4506 8.1219 8.1219 8.6656 8.6656 9.2666 9.2666 9.3293 9.3293 9.5689 9.5689 9.7683 9.7683 10.4832 10.4832 10.7473 10.7473 11.2379 11.2379 11.2650 11.2650 11.5534 11.5535 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3018 ( 12498 PWs) bands (ev): -12.9906 -12.9906 -12.5498 -12.5498 -12.0936 -12.0936 -11.7510 -11.7510 -11.4444 -11.4444 -11.3734 -11.3734 -11.2422 -11.2422 -11.1607 -11.1607 -11.1045 -11.1045 -11.0612 -11.0612 -10.9766 -10.9766 -10.9032 -10.9032 -10.7534 -10.7534 -10.6306 -10.6306 -4.3937 -4.3937 -4.3192 -4.3192 -3.9263 -3.9263 -3.7525 -3.7525 -3.2584 -3.2584 -3.2177 -3.2177 -2.3113 -2.3113 -0.9945 -0.9945 0.5533 0.5533 0.8498 0.8498 1.0255 1.0255 1.2353 1.2353 1.3025 1.3025 1.4635 1.4635 1.5809 1.5809 1.7007 1.7007 1.8243 1.8243 1.9080 1.9080 2.2534 2.2534 2.4838 2.4838 2.5379 2.5379 2.6308 2.6308 2.8434 2.8434 2.9756 2.9756 3.1351 3.1351 3.3357 3.3357 3.3959 3.3959 3.6334 3.6334 3.7682 3.7682 3.8363 3.8363 3.9894 3.9894 4.1228 4.1228 4.1750 4.1750 4.2147 4.2147 4.3435 4.3435 4.4192 4.4192 4.4615 4.4615 4.5018 4.5018 4.5505 4.5505 4.6871 4.6871 4.7676 4.7676 4.8021 4.8021 4.9266 4.9266 5.0677 5.0677 5.1987 5.1987 5.2760 5.2760 5.6768 5.6768 5.7917 5.7917 7.3239 7.3239 7.8500 7.8500 8.8296 8.8296 9.1409 9.1409 9.4489 9.4489 9.7238 9.7238 9.9806 9.9806 10.3146 10.3146 10.7480 10.7480 11.0241 11.0241 11.2649 11.2649 11.5274 11.5274 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 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 0.0000 0.0000 k = 0.0000 0.3290 0.1046 ( 12507 PWs) bands (ev): -13.0179 -13.0179 -12.4441 -12.4441 -11.9437 -11.9437 -11.7691 -11.7691 -11.6638 -11.6638 -11.5005 -11.5005 -11.3138 -11.3138 -11.2305 -11.2305 -11.0779 -11.0779 -11.0044 -11.0044 -10.9587 -10.9587 -10.8666 -10.8666 -10.7004 -10.7004 -10.5687 -10.5687 -4.2641 -4.2641 -4.2225 -4.2225 -3.9567 -3.9567 -3.7066 -3.7066 -3.2488 -3.2488 -3.1384 -3.1384 -2.5817 -2.5817 -0.6891 -0.6891 -0.0988 -0.0988 0.7464 0.7464 0.9259 0.9259 1.0749 1.0749 1.1585 1.1585 1.4275 1.4275 1.5205 1.5205 1.8004 1.8004 1.9315 1.9315 2.1818 2.1818 2.3597 2.3597 2.5270 2.5270 2.7178 2.7178 2.7967 2.7967 2.9541 2.9541 3.0212 3.0212 3.3083 3.3083 3.4513 3.4513 3.5160 3.5160 3.6909 3.6909 3.8488 3.8488 3.9091 3.9091 4.0299 4.0299 4.1001 4.1001 4.1156 4.1156 4.1890 4.1890 4.2245 4.2245 4.2506 4.2506 4.3743 4.3743 4.4316 4.4316 4.4887 4.4887 4.5519 4.5519 4.6955 4.6955 4.7945 4.7945 4.8512 4.8512 5.0012 5.0012 5.0907 5.0907 5.3322 5.3322 5.7686 5.7686 5.8411 5.8411 7.3550 7.3550 8.0100 8.0100 8.6461 8.6461 8.8877 8.8877 9.2100 9.2100 9.5472 9.5472 9.7505 9.7505 10.5818 10.5818 10.8622 10.8622 10.9270 10.9270 11.3415 11.3415 11.4760 11.4760 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 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 0.0000 0.0000 k = 0.0000 0.3290 0.4064 ( 12501 PWs) bands (ev): -12.8276 -12.8276 -12.6121 -12.6121 -12.2780 -12.2780 -11.7944 -11.7944 -11.4393 -11.4393 -11.3448 -11.3448 -11.2636 -11.2636 -11.1805 -11.1805 -11.1415 -11.1415 -11.0277 -11.0277 -10.9363 -10.9363 -10.8208 -10.8208 -10.7673 -10.7673 -10.6030 -10.6030 -4.4540 -4.4540 -4.2617 -4.2617 -3.8993 -3.8993 -3.7715 -3.7715 -3.3569 -3.3569 -2.6588 -2.6588 -2.3435 -2.3435 -1.5336 -1.5336 0.4207 0.4207 0.7584 0.7584 0.9880 0.9880 1.0550 1.0550 1.2569 1.2569 1.4968 1.4968 1.5806 1.5806 1.7038 1.7038 1.9328 1.9328 2.1655 2.1655 2.2882 2.2882 2.4998 2.4998 2.5628 2.5628 2.7031 2.7031 2.8352 2.8352 3.0009 3.0009 3.2105 3.2105 3.3481 3.3481 3.4711 3.4711 3.5672 3.5672 3.7662 3.7662 3.8986 3.8986 4.0507 4.0507 4.0993 4.0993 4.1631 4.1631 4.2420 4.2420 4.3296 4.3296 4.3660 4.3660 4.4721 4.4721 4.5053 4.5053 4.5685 4.5685 4.5939 4.5939 4.6935 4.6935 4.8647 4.8647 4.9179 4.9179 5.0784 5.0784 5.1764 5.1764 5.4339 5.4339 5.7409 5.7409 5.7874 5.7874 7.2662 7.2662 7.7559 7.7559 8.7923 8.7923 8.9607 8.9607 9.2684 9.2684 9.5675 9.5675 9.9433 9.9433 10.3629 10.3629 10.6399 10.6399 10.8991 10.8991 11.3314 11.3314 11.4428 11.4428 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 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 0.0000 0.0000 k = 0.0000 0.3290-0.1972 ( 12490 PWs) bands (ev): -12.9289 -12.9289 -12.4091 -12.4091 -12.3065 -12.3065 -11.8184 -11.8184 -11.5222 -11.5222 -11.4094 -11.4094 -11.2333 -11.2333 -11.1810 -11.1810 -11.0824 -11.0824 -11.0075 -11.0075 -10.9618 -10.9618 -10.8045 -10.8045 -10.7870 -10.7870 -10.5901 -10.5901 -4.4174 -4.4174 -4.3171 -4.3171 -3.8160 -3.8160 -3.7121 -3.7121 -3.1069 -3.1069 -2.9354 -2.9354 -2.6917 -2.6917 -1.2688 -1.2688 0.3957 0.3957 0.7904 0.7904 0.9757 0.9757 1.1539 1.1539 1.2952 1.2952 1.4180 1.4180 1.5876 1.5876 1.7276 1.7276 1.9945 1.9945 2.0934 2.0934 2.2522 2.2522 2.3934 2.3934 2.5236 2.5236 2.7519 2.7519 2.8550 2.8550 2.9993 2.9993 3.1037 3.1037 3.3734 3.3734 3.4722 3.4722 3.6494 3.6494 3.7729 3.7729 3.9326 3.9326 4.0374 4.0374 4.0770 4.0770 4.2059 4.2059 4.2400 4.2400 4.3452 4.3452 4.4120 4.4120 4.4713 4.4713 4.4990 4.4990 4.5373 4.5373 4.6128 4.6128 4.7443 4.7443 4.8132 4.8132 4.9228 4.9228 5.0152 5.0152 5.1810 5.1810 5.3366 5.3366 5.7409 5.7409 5.8803 5.8803 7.3120 7.3120 7.7479 7.7479 8.7934 8.7934 9.0101 9.0101 9.3348 9.3348 9.4933 9.4933 9.9244 9.9244 10.1699 10.1699 10.6652 10.6652 10.8833 10.8833 11.3306 11.3306 11.5241 11.5241 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 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 0.0000 0.0000 k = 0.3333 0.0774 0.0175 ( 12484 PWs) bands (ev): -12.9860 -12.9860 -12.4935 -12.4935 -11.8255 -11.8255 -11.7605 -11.7605 -11.5873 -11.5873 -11.5344 -11.5344 -11.4509 -11.4509 -11.2386 -11.2386 -11.1694 -11.1694 -11.0643 -11.0643 -11.0229 -11.0229 -10.8665 -10.8665 -10.6400 -10.6400 -10.4328 -10.4328 -4.2541 -4.2541 -4.0752 -4.0752 -3.9260 -3.9260 -3.6818 -3.6818 -3.3601 -3.3601 -3.2850 -3.2850 -2.3052 -2.3052 -0.9217 -0.9217 -0.0138 -0.0138 0.5887 0.5887 0.7969 0.7969 1.1109 1.1109 1.2508 1.2508 1.3602 1.3602 1.5425 1.5425 1.7169 1.7169 2.0768 2.0768 2.1605 2.1605 2.2644 2.2644 2.4434 2.4434 2.5888 2.5888 2.8370 2.8370 3.0376 3.0376 3.2023 3.2023 3.3216 3.3216 3.3963 3.3963 3.5423 3.5423 3.6298 3.6298 3.7444 3.7444 3.8794 3.8794 4.0147 4.0147 4.0643 4.0643 4.1853 4.1853 4.2280 4.2280 4.2793 4.2793 4.3742 4.3742 4.4510 4.4510 4.4819 4.4819 4.5547 4.5547 4.6037 4.6037 4.7129 4.7129 4.7793 4.7793 4.9027 4.9027 5.0154 5.0154 5.1242 5.1242 5.2122 5.2122 5.4534 5.4534 5.8253 5.8253 7.3502 7.3502 8.2217 8.2217 8.8226 8.8226 8.9984 8.9984 9.4416 9.4416 9.6034 9.6034 9.7769 9.7769 10.0975 10.0975 10.8810 10.8810 11.0034 11.0034 11.3297 11.3297 11.5275 11.5275 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 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 0.0000 0.0000 k = 0.3333 0.0774 0.3193 ( 12522 PWs) bands (ev): -12.8206 -12.8206 -12.5484 -12.5484 -12.2664 -12.2664 -11.8019 -11.8019 -11.5649 -11.5649 -11.3985 -11.3985 -11.3249 -11.3249 -11.1873 -11.1873 -11.1339 -11.1339 -11.0377 -11.0377 -10.9547 -10.9547 -10.8220 -10.8220 -10.6761 -10.6761 -10.5026 -10.5026 -4.4394 -4.4394 -4.2921 -4.2921 -3.7543 -3.7543 -3.6239 -3.6239 -3.4574 -3.4574 -2.6799 -2.6799 -2.5345 -2.5345 -1.4285 -1.4285 0.4881 0.4881 0.6762 0.6762 0.9071 0.9071 1.0454 1.0454 1.2372 1.2372 1.3362 1.3362 1.5967 1.5967 1.7768 1.7768 1.9980 1.9980 2.1362 2.1362 2.2156 2.2156 2.3820 2.3820 2.6362 2.6362 2.7532 2.7532 2.8854 2.8854 2.9817 2.9817 3.1650 3.1650 3.4454 3.4454 3.5199 3.5199 3.6319 3.6319 3.7284 3.7284 3.8344 3.8344 3.9070 3.9070 4.1078 4.1078 4.1918 4.1918 4.2639 4.2639 4.3548 4.3548 4.4164 4.4164 4.4409 4.4409 4.4873 4.4873 4.5974 4.5974 4.6433 4.6433 4.7926 4.7926 4.8773 4.8773 4.9109 4.9109 5.0735 5.0735 5.2109 5.2109 5.3154 5.3154 5.5542 5.5542 5.7718 5.7718 7.4389 7.4389 7.9484 7.9484 8.8368 8.8368 9.1093 9.1093 9.3083 9.3083 9.7313 9.7313 9.9001 9.9001 10.1565 10.1565 10.7660 10.7660 11.0014 11.0014 11.1835 11.1835 11.3019 11.3019 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 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 0.0000 0.0000 k = 0.3333 0.0774-0.2843 ( 12504 PWs) bands (ev): -12.8592 -12.8592 -12.4427 -12.4427 -12.3136 -12.3136 -11.8024 -11.8024 -11.5409 -11.5409 -11.4668 -11.4668 -11.3861 -11.3861 -11.2255 -11.2255 -11.0603 -11.0603 -10.9859 -10.9859 -10.9318 -10.9318 -10.8126 -10.8126 -10.7010 -10.7010 -10.5102 -10.5102 -4.4596 -4.4596 -4.2655 -4.2655 -3.8243 -3.8243 -3.4426 -3.4426 -3.3901 -3.3901 -3.1490 -3.1490 -2.1337 -2.1337 -1.5614 -1.5614 0.4888 0.4888 0.6674 0.6674 0.9009 0.9009 1.0344 1.0344 1.2388 1.2388 1.3929 1.3929 1.6017 1.6017 1.7632 1.7632 1.9837 1.9837 2.0399 2.0399 2.2876 2.2876 2.4335 2.4335 2.5414 2.5414 2.7355 2.7355 2.8973 2.8973 3.1115 3.1115 3.2279 3.2279 3.4515 3.4515 3.5601 3.5601 3.6399 3.6399 3.7134 3.7134 3.7625 3.7625 3.8219 3.8219 4.0942 4.0942 4.2054 4.2054 4.2738 4.2738 4.3122 4.3122 4.4361 4.4361 4.4664 4.4664 4.5101 4.5101 4.5653 4.5653 4.6516 4.6516 4.7717 4.7717 4.8562 4.8562 4.9186 4.9186 5.1078 5.1078 5.1896 5.1896 5.3321 5.3321 5.5380 5.5380 5.8061 5.8061 7.3957 7.3957 7.9560 7.9560 8.8766 8.8766 9.0544 9.0544 9.3929 9.3929 9.6900 9.6900 9.9120 9.9120 10.1737 10.1737 10.6341 10.6341 10.8947 10.8947 11.2101 11.2101 11.3671 11.3671 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 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 0.0000 0.0000 k = 0.3333 0.4064 0.1221 ( 12491 PWs) bands (ev): -12.8792 -12.8792 -12.5338 -12.5338 -11.8541 -11.8541 -11.8216 -11.8216 -11.7276 -11.7276 -11.6309 -11.6309 -11.3938 -11.3938 -11.2379 -11.2379 -11.1427 -11.1427 -11.0644 -11.0644 -10.8565 -10.8565 -10.8409 -10.8409 -10.6584 -10.6584 -10.4356 -10.4356 -4.1940 -4.1940 -4.1755 -4.1755 -3.7675 -3.7675 -3.6381 -3.6381 -3.3843 -3.3843 -3.2218 -3.2218 -2.1367 -2.1367 -1.4058 -1.4058 -0.0461 -0.0461 0.6396 0.6396 0.8454 0.8454 0.9711 0.9711 1.1009 1.1009 1.1872 1.1872 1.5662 1.5662 1.8246 1.8246 2.0816 2.0816 2.2462 2.2462 2.4863 2.4863 2.5653 2.5653 2.6819 2.6819 2.8197 2.8197 2.9468 2.9468 3.0686 3.0686 3.2079 3.2079 3.4271 3.4271 3.4900 3.4900 3.6439 3.6439 3.8252 3.8252 3.9718 3.9718 4.0657 4.0657 4.0996 4.0996 4.1349 4.1349 4.2219 4.2219 4.2990 4.2990 4.3770 4.3770 4.4642 4.4642 4.5009 4.5009 4.5685 4.5685 4.6620 4.6620 4.6972 4.6972 4.8266 4.8266 4.8982 4.8982 5.0274 5.0274 5.0741 5.0741 5.1941 5.1941 5.6157 5.6157 5.8348 5.8348 7.2115 7.2115 8.1426 8.1426 8.7669 8.7669 8.9771 8.9771 9.2132 9.2132 9.5608 9.5608 9.6894 9.6894 10.1732 10.1732 10.6391 10.6391 11.0070 11.0070 11.3026 11.3026 11.5134 11.5134 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 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 0.0000 0.0000 k = 0.3333 0.4064 0.4239 ( 12492 PWs) bands (ev): -12.7496 -12.7496 -12.4773 -12.4773 -12.3098 -12.3098 -11.8574 -11.8574 -11.7141 -11.7141 -11.5332 -11.5332 -11.3610 -11.3610 -11.2053 -11.2053 -11.0572 -11.0572 -10.9459 -10.9459 -10.8542 -10.8542 -10.7730 -10.7730 -10.7136 -10.7136 -10.4988 -10.4988 -4.4312 -4.4312 -4.1100 -4.1100 -3.8012 -3.8012 -3.6176 -3.6176 -3.4014 -3.4014 -2.6398 -2.6398 -2.3407 -2.3407 -1.9530 -1.9530 0.4887 0.4887 0.6881 0.6881 0.9056 0.9056 1.0570 1.0570 1.1307 1.1307 1.2475 1.2475 1.4266 1.4266 1.8567 1.8567 1.9975 1.9975 2.1125 2.1125 2.3005 2.3005 2.5057 2.5057 2.6685 2.6685 2.7488 2.7488 2.9140 2.9140 2.9985 2.9985 3.1983 3.1983 3.3747 3.3747 3.5684 3.5684 3.6804 3.6804 3.7751 3.7751 3.8847 3.8847 4.0066 4.0066 4.0705 4.0705 4.1094 4.1094 4.2542 4.2542 4.3195 4.3195 4.3862 4.3862 4.4471 4.4471 4.5163 4.5163 4.5691 4.5691 4.7116 4.7116 4.7843 4.7843 4.8469 4.8469 4.9381 4.9381 5.0901 5.0901 5.2656 5.2656 5.3532 5.3532 5.6272 5.6272 5.8140 5.8140 7.3720 7.3720 7.9464 7.9464 8.6947 8.6947 9.0455 9.0455 9.2011 9.2011 9.5057 9.5057 9.7515 9.7515 10.2591 10.2591 10.5394 10.5394 10.8851 10.8851 11.1719 11.1719 11.4818 11.4819 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 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 0.0000 0.0000 k = 0.3333 0.4064-0.1797 ( 12503 PWs) bands (ev): -12.7565 -12.7565 -12.5033 -12.5033 -12.3121 -12.3121 -11.7933 -11.7933 -11.7137 -11.7137 -11.4486 -11.4486 -11.3560 -11.3560 -11.2007 -11.2007 -11.1516 -11.1516 -10.9656 -10.9656 -10.9166 -10.9166 -10.7629 -10.7629 -10.7138 -10.7138 -10.4641 -10.4641 -4.3694 -4.3694 -4.0952 -4.0952 -3.8394 -3.8394 -3.6251 -3.6251 -3.2860 -3.2860 -2.9089 -2.9089 -2.3070 -2.3070 -1.8526 -1.8526 0.4381 0.4381 0.7485 0.7485 0.8958 0.8958 1.0858 1.0858 1.2291 1.2291 1.2812 1.2812 1.4300 1.4300 1.6795 1.6795 1.9657 1.9657 2.0922 2.0922 2.3734 2.3734 2.5427 2.5427 2.6254 2.6254 2.8367 2.8367 2.9133 2.9133 2.9842 2.9842 3.1475 3.1475 3.2564 3.2564 3.4961 3.4961 3.6037 3.6037 3.7324 3.7324 3.9452 3.9452 4.0340 4.0340 4.1201 4.1201 4.1444 4.1444 4.2033 4.2033 4.3577 4.3577 4.4121 4.4121 4.4698 4.4698 4.5081 4.5081 4.6212 4.6212 4.6781 4.6781 4.8065 4.8065 4.8863 4.8863 4.9560 4.9560 5.1769 5.1769 5.2417 5.2417 5.2846 5.2846 5.6578 5.6578 5.8286 5.8286 7.4064 7.4064 7.7997 7.7997 8.7354 8.7354 9.0438 9.0438 9.1973 9.1973 9.5712 9.5712 9.8810 9.8810 10.0239 10.0239 10.6156 10.6156 10.8621 10.8621 11.1375 11.1375 11.4654 11.4655 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 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 0.0000 0.0000 k = 0.3333-0.2516-0.0870 ( 12498 PWs) bands (ev): -12.9667 -12.9667 -12.3570 -12.3570 -11.9215 -11.9215 -11.8164 -11.8164 -11.6927 -11.6927 -11.5996 -11.5996 -11.3918 -11.3918 -11.3334 -11.3334 -11.2311 -11.2311 -11.0409 -11.0409 -10.8837 -10.8837 -10.7955 -10.7955 -10.6116 -10.6116 -10.4446 -10.4446 -4.1591 -4.1591 -4.0506 -4.0506 -3.7545 -3.7545 -3.7302 -3.7302 -3.4691 -3.4691 -2.9583 -2.9583 -2.6580 -2.6580 -1.0945 -1.0945 -0.0226 -0.0226 0.6034 0.6034 0.8634 0.8634 1.0249 1.0249 1.1337 1.1337 1.2483 1.2483 1.4834 1.4834 1.8943 1.8943 2.0899 2.0899 2.1504 2.1504 2.3067 2.3067 2.4451 2.4451 2.6394 2.6394 2.8012 2.8012 2.9294 2.9294 3.0976 3.0976 3.2502 3.2502 3.4278 3.4278 3.6218 3.6218 3.6702 3.6702 3.7866 3.7866 3.8670 3.8670 4.0588 4.0588 4.1462 4.1462 4.2135 4.2135 4.2573 4.2573 4.3287 4.3287 4.4355 4.4355 4.4784 4.4784 4.5074 4.5074 4.5667 4.5667 4.5993 4.5993 4.6785 4.6785 4.8398 4.8398 4.8708 4.8708 5.0165 5.0165 5.1821 5.1821 5.2906 5.2906 5.5221 5.5221 5.8328 5.8328 7.1184 7.1184 8.2336 8.2336 8.7544 8.7544 8.9084 8.9084 9.2133 9.2133 9.4811 9.4811 9.7484 9.7484 10.1902 10.1902 10.6572 10.6572 11.1246 11.1246 11.2698 11.2698 11.4946 11.4947 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 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 0.0000 0.0000 k = 0.3333-0.2516 0.2147 ( 12499 PWs) bands (ev): -12.8543 -12.8543 -12.4150 -12.4150 -12.2369 -12.2369 -11.7481 -11.7481 -11.6558 -11.6558 -11.5518 -11.5518 -11.4251 -11.4251 -11.2258 -11.2258 -11.1321 -11.1321 -11.0335 -11.0335 -10.9339 -10.9339 -10.7301 -10.7301 -10.6508 -10.6508 -10.4757 -10.4757 -4.1980 -4.1980 -4.0572 -4.0572 -3.9423 -3.9423 -3.6802 -3.6802 -3.1962 -3.1962 -2.9570 -2.9570 -2.6793 -2.6793 -1.5296 -1.5296 0.5107 0.5107 0.7793 0.7793 0.9360 0.9360 1.0750 1.0750 1.2004 1.2004 1.3626 1.3626 1.4757 1.4757 1.6410 1.6410 1.8142 1.8142 2.0963 2.0963 2.2489 2.2489 2.3416 2.3416 2.5216 2.5216 2.7894 2.7894 2.9457 2.9457 3.0487 3.0487 3.1279 3.1279 3.2696 3.2696 3.4992 3.4992 3.6533 3.6533 3.8285 3.8285 3.9431 3.9431 4.1088 4.1088 4.1563 4.1563 4.1982 4.1982 4.3128 4.3128 4.3367 4.3367 4.3872 4.3872 4.4118 4.4118 4.6311 4.6311 4.6712 4.6712 4.6991 4.6991 4.8021 4.8021 4.8606 4.8606 4.9769 4.9769 5.0784 5.0784 5.2017 5.2017 5.3836 5.3836 5.4989 5.4989 5.8450 5.8450 7.3041 7.3041 7.9430 7.9430 8.7611 8.7611 8.9701 8.9701 9.2617 9.2617 9.4697 9.4697 9.8061 9.8061 10.1313 10.1313 10.6515 10.6515 10.9092 10.9092 11.2760 11.2760 11.3828 11.3829 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 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 0.0000 0.0000 k = 0.3333-0.2516-0.3888 ( 12524 PWs) bands (ev): -12.7966 -12.7966 -12.5041 -12.5041 -12.2121 -12.2121 -11.8035 -11.8035 -11.7362 -11.7362 -11.5178 -11.5178 -11.3355 -11.3355 -11.1815 -11.1815 -11.1005 -11.1005 -11.0731 -11.0731 -10.8846 -10.8846 -10.7200 -10.7200 -10.7020 -10.7020 -10.4947 -10.4947 -4.3558 -4.3558 -4.0506 -4.0506 -3.8616 -3.8616 -3.6680 -3.6680 -3.3634 -3.3634 -2.7732 -2.7732 -2.3646 -2.3646 -1.8254 -1.8254 0.4819 0.4819 0.7388 0.7388 0.9127 0.9127 1.0990 1.0990 1.1510 1.1510 1.3566 1.3566 1.3887 1.3887 1.7607 1.7607 1.9252 1.9252 2.1017 2.1017 2.3279 2.3279 2.3964 2.3964 2.5522 2.5522 2.6623 2.6623 2.8971 2.8971 3.0591 3.0591 3.2402 3.2402 3.3379 3.3379 3.4822 3.4822 3.6208 3.6208 3.7807 3.7807 3.9130 3.9130 4.0222 4.0222 4.1154 4.1154 4.1842 4.1842 4.3437 4.3437 4.3824 4.3824 4.4398 4.4398 4.5007 4.5007 4.5380 4.5380 4.5876 4.5876 4.7080 4.7080 4.7948 4.7948 4.8140 4.8140 4.9607 4.9607 5.1675 5.1675 5.2249 5.2249 5.3525 5.3525 5.6131 5.6131 5.7210 5.7210 7.2516 7.2516 8.0031 8.0031 8.7927 8.7927 8.9829 8.9829 9.2180 9.2180 9.5363 9.5363 9.8003 9.8003 10.0641 10.0641 10.6350 10.6350 11.0574 11.0574 11.2142 11.2142 11.3435 11.3435 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 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 0.0000 0.0000 the Fermi energy is 6.5531 ev ! total energy = -542.47911772 Ry Harris-Foulkes estimate = -542.47911772 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.78869780 Ry hartree contribution = 165.75018532 Ry xc contribution = -126.50798832 Ry ewald contribution = -400.93261691 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Bi4O7.save init_run : 5.10s CPU 6.09s WALL ( 1 calls) electrons : 268.85s CPU 280.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 4.83s WALL ( 1 calls) potinit : 0.16s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 237.64s CPU 247.06s WALL ( 18 calls) sum_band : 28.91s CPU 30.40s WALL ( 18 calls) v_of_rho : 0.28s CPU 0.34s WALL ( 19 calls) v_h : 0.03s CPU 0.03s WALL ( 19 calls) v_xc : 0.25s CPU 0.29s WALL ( 19 calls) newd : 1.62s CPU 1.63s WALL ( 19 calls) mix_rho : 0.24s CPU 0.29s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.21s WALL ( 518 calls) cegterg : 234.21s CPU 243.59s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.85s WALL ( 252 calls) addusdens : 0.70s CPU 0.70s WALL ( 18 calls) Called by *egterg: h_psi : 142.43s CPU 150.03s WALL ( 902 calls) s_psi : 7.79s CPU 7.79s WALL ( 902 calls) g_psi : 0.18s CPU 0.17s WALL ( 636 calls) cdiaghg : 61.97s CPU 61.94s WALL ( 888 calls) cegterg:over : 10.50s CPU 10.42s WALL ( 636 calls) cegterg:upda : 4.52s CPU 4.64s WALL ( 636 calls) cegterg:last : 2.32s CPU 2.37s WALL ( 252 calls) Called by h_psi: h_psi:vloc : 126.72s CPU 133.54s WALL ( 902 calls) h_psi:vnl : 15.62s CPU 16.34s WALL ( 902 calls) add_vuspsi : 7.54s CPU 7.97s WALL ( 902 calls) General routines calbec : 11.03s CPU 11.36s WALL ( 1154 calls) fft : 0.77s CPU 0.83s WALL ( 573 calls) ffts : 0.11s CPU 0.11s WALL ( 148 calls) fftw : 149.90s CPU 152.36s WALL ( 469496 calls) interpolate : 0.30s CPU 0.30s WALL ( 148 calls) Parallel routines fft_scatter : 145.97s CPU 106.90s WALL ( 470217 calls) PWSCF : 4m41.45s CPU 4m57.96s WALL This run was terminated on: 5:34:31 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=