Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:47: 2 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 33 9 3115 1874 271 Max 48 34 10 3120 1894 278 Sum 3403 2445 675 224433 135691 19725 bravais-lattice index = 14 lattice parameter (alat) = 10.1875 a.u. unit-cell volume = 3115.0184 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.187513 celldm(2)= 1.566500 celldm(3)= 1.880727 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.566500 0.000000 ) a(3) = ( 0.000000 0.000000 1.880727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.638366 -0.000000 ) b(3) = ( 0.000000 0.000000 0.531709 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7832499 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9403636 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7832499 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9403636 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7832499 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9403636 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7832499 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9403636 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1772364), wk = 0.0555556 k( 3) = ( 0.0000000 0.2127886 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2127886 0.1772364), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1772364), wk = 0.1111111 k( 7) = ( 0.2500000 0.2127886 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2127886 0.1772364), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1772364), wk = 0.0555556 k( 11) = ( -0.5000000 0.2127886 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2127886 0.1772364), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 224433 G-vectors FFT dimensions: ( 54, 90, 100) Smooth grid: 135691 G-vectors FFT dimensions: ( 45, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 486, 164) NL pseudopotentials 1.51 Mb ( 243, 408) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3120) G-vector shells 0.01 Mb ( 1580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.86 Mb ( 486, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.93508, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 8.9 total cpu time spent up to now is 41.4 secs total energy = -1102.18357012 Ry Harris-Foulkes estimate = -1102.22662150 Ry estimated scf accuracy < 0.15573862 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.3 total cpu time spent up to now is 52.9 secs total energy = -1102.19576787 Ry Harris-Foulkes estimate = -1102.21250144 Ry estimated scf accuracy < 0.02909096 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 5.6 total cpu time spent up to now is 69.0 secs total energy = -1102.20338240 Ry Harris-Foulkes estimate = -1102.21128018 Ry estimated scf accuracy < 0.01867936 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 4.7 total cpu time spent up to now is 81.9 secs total energy = -1102.20705500 Ry Harris-Foulkes estimate = -1102.20758929 Ry estimated scf accuracy < 0.00145024 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 5.3 total cpu time spent up to now is 95.4 secs total energy = -1102.20744752 Ry Harris-Foulkes estimate = -1102.20748605 Ry estimated scf accuracy < 0.00010184 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.8 secs total energy = -1102.20747113 Ry Harris-Foulkes estimate = -1102.20747190 Ry estimated scf accuracy < 0.00000357 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.6 total cpu time spent up to now is 120.1 secs total energy = -1102.20747236 Ry Harris-Foulkes estimate = -1102.20747242 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 132.6 secs total energy = -1102.20747244 Ry Harris-Foulkes estimate = -1102.20747247 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 2.4 total cpu time spent up to now is 144.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16981 PWs) bands (ev): -28.3471 -28.3471 -28.3441 -28.3441 -28.3439 -28.3439 -28.3415 -28.3415 -27.9845 -27.9845 -27.9840 -27.9840 -27.9745 -27.9745 -27.9743 -27.9743 -11.1589 -11.1589 -11.1455 -11.1455 -11.1428 -11.1428 -11.1387 -11.1387 -10.8507 -10.8507 -10.8460 -10.8460 -10.8085 -10.8085 -10.7854 -10.7854 -10.0552 -10.0552 -10.0365 -10.0365 -10.0320 -10.0320 -10.0128 -10.0128 -10.0122 -10.0122 -10.0020 -10.0020 -9.9829 -9.9829 -9.9741 -9.9741 -9.8028 -9.8028 -9.7756 -9.7756 -9.7443 -9.7443 -9.7199 -9.7199 -9.7006 -9.7006 -9.6826 -9.6826 -9.6727 -9.6727 -9.6464 -9.6464 -9.4290 -9.4290 -9.4288 -9.4288 -9.4104 -9.4104 -9.4057 -9.4057 -9.3657 -9.3657 -9.3577 -9.3577 -9.3332 -9.3332 -9.3316 -9.3316 -6.8936 -6.8936 -6.8923 -6.8923 -6.8880 -6.8880 -6.8844 -6.8844 -6.8836 -6.8836 -6.8794 -6.8794 -6.8785 -6.8785 -6.8770 -6.8770 -6.8703 -6.8703 -6.8680 -6.8680 -6.8670 -6.8670 -6.8631 -6.8631 -0.3301 -0.3301 0.1446 0.1446 0.1782 0.1782 0.1909 0.1909 5.2269 5.2269 5.2792 5.2792 5.8051 5.8051 6.3535 6.3535 6.5257 6.5257 6.5862 6.5862 6.7883 6.7883 7.2077 7.2077 7.2568 7.2568 7.3811 7.3811 7.6055 7.6055 7.7908 7.7908 7.8672 7.8672 7.9745 7.9745 8.6269 8.6269 8.8283 8.8283 8.9805 8.9805 9.0306 9.0306 9.3070 9.3070 9.3799 9.3799 9.6573 9.6573 9.6983 9.6983 9.7956 9.7956 9.9127 9.9127 9.9494 9.9494 10.2714 10.2714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9629 0.9629 0.0865 0.0865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1772 ( 16968 PWs) bands (ev): -28.3466 -28.3466 -28.3454 -28.3454 -28.3427 -28.3427 -28.3418 -28.3418 -27.9844 -27.9844 -27.9841 -27.9841 -27.9744 -27.9744 -27.9743 -27.9743 -11.1573 -11.1573 -11.1520 -11.1520 -11.1387 -11.1387 -11.1379 -11.1379 -10.8498 -10.8498 -10.8474 -10.8474 -10.8023 -10.8023 -10.7908 -10.7908 -10.0553 -10.0553 -10.0481 -10.0481 -10.0235 -10.0235 -10.0208 -10.0208 -10.0039 -10.0039 -9.9971 -9.9971 -9.9817 -9.9817 -9.9771 -9.9771 -9.7907 -9.7907 -9.7791 -9.7791 -9.7470 -9.7470 -9.7244 -9.7244 -9.7044 -9.7044 -9.6906 -9.6906 -9.6630 -9.6630 -9.6508 -9.6508 -9.4301 -9.4301 -9.4291 -9.4291 -9.3983 -9.3983 -9.3931 -9.3931 -9.3628 -9.3628 -9.3606 -9.3606 -9.3461 -9.3461 -9.3379 -9.3379 -6.8915 -6.8915 -6.8902 -6.8902 -6.8886 -6.8886 -6.8851 -6.8851 -6.8835 -6.8835 -6.8807 -6.8807 -6.8786 -6.8786 -6.8780 -6.8780 -6.8703 -6.8703 -6.8694 -6.8694 -6.8656 -6.8656 -6.8639 -6.8639 -0.2366 -0.2366 -0.0230 -0.0230 0.2075 0.2075 0.2255 0.2255 5.4332 5.4332 5.4700 5.4700 5.7594 5.7594 6.0882 6.0882 6.1902 6.1902 6.4036 6.4036 6.9356 6.9356 7.0351 7.0351 7.1801 7.1801 7.2776 7.2776 7.6477 7.6477 7.7851 7.7851 8.2349 8.2349 8.5858 8.5858 8.6976 8.6976 9.0431 9.0431 9.1540 9.1540 9.1782 9.1782 9.1914 9.1914 9.2314 9.2314 9.3953 9.3953 9.5113 9.5113 9.7086 9.7086 9.7490 9.7490 9.8566 9.8566 10.3410 10.3410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2128-0.0000 ( 16925 PWs) bands (ev): -28.3463 -28.3463 -28.3447 -28.3447 -28.3434 -28.3434 -28.3421 -28.3421 -27.9845 -27.9845 -27.9842 -27.9842 -27.9743 -27.9743 -27.9742 -27.9742 -11.1556 -11.1556 -11.1492 -11.1492 -11.1415 -11.1415 -11.1394 -11.1394 -10.8471 -10.8471 -10.8436 -10.8436 -10.8067 -10.8067 -10.7940 -10.7940 -10.0498 -10.0498 -10.0404 -10.0404 -10.0311 -10.0311 -10.0180 -10.0180 -10.0064 -10.0064 -10.0016 -10.0016 -9.9891 -9.9891 -9.9829 -9.9829 -9.7859 -9.7859 -9.7656 -9.7656 -9.7411 -9.7411 -9.7349 -9.7349 -9.7038 -9.7038 -9.6903 -9.6903 -9.6602 -9.6602 -9.6510 -9.6510 -9.4244 -9.4244 -9.4185 -9.4185 -9.4146 -9.4146 -9.4062 -9.4062 -9.3684 -9.3684 -9.3644 -9.3644 -9.3346 -9.3346 -9.3325 -9.3325 -6.8931 -6.8931 -6.8925 -6.8925 -6.8863 -6.8863 -6.8847 -6.8847 -6.8828 -6.8828 -6.8802 -6.8802 -6.8783 -6.8783 -6.8777 -6.8777 -6.8695 -6.8695 -6.8685 -6.8685 -6.8661 -6.8661 -6.8642 -6.8642 -0.2027 -0.2027 0.0564 0.0564 0.1655 0.1655 0.1816 0.1816 5.1544 5.1544 5.3288 5.3288 5.4915 5.4915 6.1203 6.1203 6.6249 6.6249 6.7598 6.7598 6.8996 6.8996 6.9013 6.9013 7.2161 7.2161 7.2834 7.2834 7.4770 7.4770 7.5824 7.5824 8.2573 8.2573 8.5195 8.5195 8.8318 8.8318 8.9794 8.9794 9.0876 9.0876 9.2079 9.2079 9.2797 9.2797 9.3581 9.3581 9.5746 9.5746 9.6036 9.6036 9.7443 9.7443 9.8156 9.8156 10.0249 10.0249 10.1787 10.1787 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2128 0.1772 ( 16927 PWs) bands (ev): -28.3460 -28.3460 -28.3452 -28.3452 -28.3430 -28.3430 -28.3424 -28.3424 -27.9844 -27.9844 -27.9843 -27.9843 -27.9742 -27.9742 -27.9742 -27.9742 -11.1551 -11.1551 -11.1523 -11.1523 -11.1394 -11.1394 -11.1387 -11.1387 -10.8457 -10.8457 -10.8438 -10.8438 -10.8042 -10.8042 -10.7977 -10.7977 -10.0536 -10.0536 -10.0498 -10.0498 -10.0232 -10.0232 -10.0188 -10.0188 -10.0013 -10.0013 -9.9967 -9.9967 -9.9888 -9.9888 -9.9856 -9.9856 -9.7804 -9.7804 -9.7712 -9.7712 -9.7390 -9.7390 -9.7269 -9.7269 -9.7088 -9.7088 -9.6979 -9.6979 -9.6599 -9.6599 -9.6551 -9.6551 -9.4233 -9.4233 -9.4205 -9.4205 -9.4027 -9.4027 -9.3976 -9.3976 -9.3646 -9.3646 -9.3624 -9.3624 -9.3462 -9.3462 -9.3414 -9.3414 -6.8909 -6.8909 -6.8902 -6.8902 -6.8873 -6.8873 -6.8856 -6.8856 -6.8827 -6.8827 -6.8807 -6.8807 -6.8790 -6.8790 -6.8784 -6.8784 -6.8697 -6.8697 -6.8691 -6.8691 -6.8656 -6.8656 -6.8647 -6.8647 -0.1251 -0.1251 0.0427 0.0427 0.1025 0.1025 0.1726 0.1726 5.3153 5.3153 5.3859 5.3859 5.4727 5.4727 5.7828 5.7828 6.5837 6.5837 6.6609 6.6609 6.9529 6.9529 6.9879 6.9879 7.2088 7.2088 7.2945 7.2945 7.5508 7.5508 7.6106 7.6106 8.3927 8.3927 8.7086 8.7086 8.8804 8.8804 8.9791 8.9791 9.0981 9.0981 9.2168 9.2168 9.2620 9.2620 9.3224 9.3224 9.5150 9.5150 9.5730 9.5730 9.6751 9.6751 9.7412 9.7412 9.9889 9.9889 10.2432 10.2432 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 16936 PWs) bands (ev): -28.3464 -28.3464 -28.3443 -28.3443 -28.3435 -28.3435 -28.3418 -28.3418 -27.9829 -27.9829 -27.9827 -27.9827 -27.9758 -27.9758 -27.9758 -27.9758 -11.1578 -11.1578 -11.1467 -11.1467 -11.1433 -11.1433 -11.1383 -11.1383 -10.8465 -10.8465 -10.8454 -10.8454 -10.8188 -10.8188 -10.7998 -10.7998 -10.0556 -10.0556 -10.0349 -10.0349 -10.0281 -10.0281 -10.0161 -10.0161 -10.0076 -10.0076 -10.0051 -10.0051 -9.9801 -9.9801 -9.9776 -9.9776 -9.7822 -9.7822 -9.7663 -9.7663 -9.7346 -9.7346 -9.7209 -9.7209 -9.7054 -9.7054 -9.6777 -9.6777 -9.6709 -9.6709 -9.6524 -9.6524 -9.4311 -9.4311 -9.4230 -9.4230 -9.4163 -9.4163 -9.4046 -9.4046 -9.3791 -9.3791 -9.3667 -9.3667 -9.3556 -9.3556 -9.3362 -9.3362 -6.8956 -6.8956 -6.8919 -6.8919 -6.8903 -6.8903 -6.8863 -6.8863 -6.8844 -6.8844 -6.8801 -6.8801 -6.8790 -6.8790 -6.8766 -6.8766 -6.8705 -6.8705 -6.8686 -6.8686 -6.8665 -6.8665 -6.8650 -6.8650 -0.1554 -0.1554 0.1846 0.1846 0.2094 0.2094 0.2170 0.2170 5.4622 5.4622 5.5374 5.5374 5.8150 5.8150 5.8473 5.8473 6.3805 6.3805 6.4229 6.4229 6.6386 6.6386 6.8716 6.8716 7.0207 7.0207 7.0628 7.0628 7.2038 7.2038 7.6752 7.6752 8.3646 8.3646 8.7136 8.7136 8.7819 8.7819 8.8541 8.8541 8.9771 8.9771 9.1157 9.1157 9.2067 9.2067 9.2812 9.2812 9.4735 9.4735 9.7218 9.7218 9.8541 9.8541 9.9800 9.9800 10.0978 10.0978 10.2622 10.2625 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1772 ( 16967 PWs) bands (ev): -28.3460 -28.3460 -28.3451 -28.3451 -28.3428 -28.3428 -28.3420 -28.3420 -27.9829 -27.9829 -27.9828 -27.9828 -27.9758 -27.9758 -27.9758 -27.9758 -11.1563 -11.1563 -11.1517 -11.1517 -11.1403 -11.1403 -11.1377 -11.1377 -10.8477 -10.8477 -10.8448 -10.8448 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10.0019 10.0925 10.0925 10.1283 10.1283 10.3354 10.3354 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2128-0.0000 ( 16922 PWs) bands (ev): -28.3457 -28.3457 -28.3442 -28.3442 -28.3436 -28.3436 -28.3424 -28.3424 -27.9830 -27.9830 -27.9828 -27.9828 -27.9757 -27.9757 -27.9757 -27.9757 -11.1548 -11.1548 -11.1466 -11.1466 -11.1443 -11.1443 -11.1400 -11.1400 -10.8448 -10.8448 -10.8433 -10.8433 -10.8176 -10.8176 -10.8064 -10.8064 -10.0511 -10.0511 -10.0373 -10.0373 -10.0276 -10.0276 -10.0180 -10.0180 -10.0065 -10.0065 -9.9978 -9.9978 -9.9903 -9.9903 -9.9812 -9.9812 -9.7803 -9.7803 -9.7668 -9.7668 -9.7419 -9.7419 -9.7172 -9.7172 -9.6935 -9.6935 -9.6829 -9.6829 -9.6701 -9.6701 -9.6495 -9.6495 -9.4283 -9.4283 -9.4247 -9.4247 -9.4167 -9.4167 -9.4050 -9.4050 -9.3770 -9.3770 -9.3657 -9.3657 -9.3605 -9.3605 -9.3376 -9.3376 -6.8953 -6.8953 -6.8922 -6.8922 -6.8905 -6.8905 -6.8851 -6.8851 -6.8838 -6.8838 -6.8807 -6.8807 -6.8788 -6.8788 -6.8773 -6.8773 -6.8697 -6.8697 -6.8687 -6.8687 -6.8661 -6.8661 -6.8652 -6.8652 -0.0603 -0.0603 0.1248 0.1248 0.1994 0.1994 0.2141 0.2141 5.4100 5.4100 5.4772 5.4772 5.5628 5.5628 5.7601 5.7601 6.1946 6.1946 6.5816 6.5816 6.6399 6.6399 6.8248 6.8248 7.1393 7.1393 7.1742 7.1742 7.2796 7.2796 7.4986 7.4986 8.6520 8.6520 8.7872 8.7872 8.8411 8.8411 8.9139 8.9139 9.1522 9.1522 9.1632 9.1632 9.2749 9.2749 9.3788 9.3788 9.4295 9.4295 9.6197 9.6197 9.6997 9.6997 9.8756 9.8756 10.0988 10.0988 10.3088 10.3088 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2128 0.1772 ( 16952 PWs) bands (ev): -28.3454 -28.3454 -28.3447 -28.3447 -28.3432 -28.3432 -28.3426 -28.3426 -27.9829 -27.9829 -27.9829 -27.9829 -27.9757 -27.9757 -27.9757 -27.9757 -11.1539 -11.1539 -11.1506 -11.1506 -11.1414 -11.1414 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9.3080 9.3080 9.6580 9.6580 9.8092 9.8092 9.9149 9.9149 10.0052 10.0052 10.1487 10.1487 10.2283 10.2283 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16954 PWs) bands (ev): -28.3450 -28.3450 -28.3450 -28.3450 -28.3426 -28.3426 -28.3426 -28.3426 -27.9794 -27.9794 -27.9794 -27.9794 -27.9793 -27.9793 -27.9793 -27.9793 -11.1540 -11.1540 -11.1540 -11.1540 -11.1392 -11.1392 -11.1392 -11.1392 -10.8382 -10.8382 -10.8382 -10.8382 -10.8271 -10.8271 -10.8271 -10.8271 -10.0479 -10.0479 -10.0479 -10.0479 -10.0198 -10.0198 -10.0198 -10.0198 -10.0055 -10.0055 -10.0055 -10.0055 -9.9767 -9.9767 -9.9767 -9.9767 -9.7626 -9.7626 -9.7626 -9.7626 -9.7280 -9.7280 -9.7280 -9.7280 -9.6894 -9.6894 -9.6894 -9.6894 -9.6558 -9.6558 -9.6558 -9.6558 -9.4346 -9.4346 -9.4346 -9.4346 -9.4037 -9.4037 -9.4037 -9.4037 -9.3955 -9.3955 -9.3955 -9.3955 -9.3510 -9.3510 -9.3510 -9.3510 -6.8967 -6.8967 -6.8967 -6.8967 -6.8876 -6.8876 -6.8876 -6.8876 -6.8839 -6.8839 -6.8839 -6.8839 -6.8782 -6.8782 -6.8782 -6.8782 -6.8690 -6.8690 -6.8690 -6.8690 -6.8667 -6.8667 -6.8667 -6.8667 0.1374 0.1374 0.1374 0.1374 0.2337 0.2337 0.2337 0.2337 5.3818 5.3818 5.3818 5.3818 5.7667 5.7667 5.7667 5.7667 6.4921 6.4921 6.4921 6.4921 6.6519 6.6519 6.6519 6.6519 7.0426 7.0426 7.0426 7.0426 7.4086 7.4086 7.4086 7.4086 8.3247 8.3247 8.3247 8.3247 8.7666 8.7666 8.7666 8.7666 9.0232 9.0232 9.0232 9.0232 9.3659 9.3659 9.3659 9.3659 9.5018 9.5018 9.5018 9.5018 9.7728 9.7728 9.7728 9.7728 10.5366 10.5366 10.5367 10.5367 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1772 ( 16966 PWs) bands (ev): -28.3450 -28.3450 -28.3450 -28.3450 -28.3426 -28.3426 -28.3426 -28.3426 -27.9794 -27.9794 -27.9794 -27.9794 -27.9792 -27.9792 -27.9792 -27.9792 -11.1540 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8.5089 8.8089 8.8089 8.8568 8.8569 9.1701 9.1701 9.2085 9.2085 9.8872 9.8873 9.8888 9.8888 10.2115 10.2115 10.2285 10.2285 10.4429 10.4429 10.4644 10.4644 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2128 0.0000 ( 16976 PWs) bands (ev): -28.3444 -28.3444 -28.3444 -28.3444 -28.3432 -28.3432 -28.3432 -28.3432 -27.9794 -27.9794 -27.9794 -27.9794 -27.9793 -27.9793 -27.9793 -27.9793 -11.1504 -11.1504 -11.1504 -11.1504 -11.1425 -11.1425 -11.1425 -11.1425 -10.8368 -10.8368 -10.8368 -10.8368 -10.8296 -10.8296 -10.8296 -10.8296 -10.0406 -10.0406 -10.0406 -10.0406 -10.0249 -10.0249 -10.0249 -10.0249 -10.0021 -10.0021 -10.0021 -10.0021 -9.9844 -9.9844 -9.9844 -9.9844 -9.7588 -9.7588 -9.7588 -9.7588 -9.7343 -9.7343 -9.7343 -9.7343 -9.6851 -9.6851 -9.6851 -9.6851 -9.6541 -9.6541 -9.6541 -9.6541 -9.4351 -9.4351 -9.4351 -9.4351 -9.4122 -9.4122 -9.4122 -9.4122 -9.3819 -9.3819 -9.3819 -9.3819 -9.3564 -9.3564 -9.3564 -9.3564 -6.8964 -6.8964 -6.8964 -6.8964 -6.8882 -6.8882 -6.8882 -6.8882 -6.8828 -6.8828 -6.8828 -6.8828 -6.8788 -6.8788 -6.8788 -6.8788 -6.8681 -6.8681 -6.8681 -6.8681 -6.8669 -6.8669 -6.8669 -6.8669 0.1677 0.1677 0.1677 0.1677 0.2165 0.2165 0.2165 0.2165 5.3837 5.3837 5.3837 5.3837 5.5461 5.5461 5.5461 5.5461 6.4113 6.4113 6.4113 6.4113 6.7263 6.7263 6.7263 6.7263 7.0877 7.0877 7.0877 7.0877 7.3976 7.3976 7.3976 7.3976 8.6707 8.6707 8.6707 8.6707 8.9146 8.9146 8.9146 8.9146 8.9973 8.9973 8.9973 8.9973 9.1105 9.1105 9.1105 9.1105 9.6020 9.6020 9.6020 9.6020 9.7349 9.7349 9.7349 9.7349 10.4474 10.4474 10.4474 10.4474 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2128 0.1772 ( 16974 PWs) bands (ev): -28.3444 -28.3444 -28.3444 -28.3444 -28.3432 -28.3432 -28.3432 -28.3432 -27.9794 -27.9794 -27.9794 -27.9794 -27.9793 -27.9793 -27.9793 -27.9793 -11.1502 -11.1502 -11.1502 -11.1502 -11.1426 -11.1426 -11.1425 -11.1425 -10.8360 -10.8360 -10.8359 -10.8359 -10.8306 -10.8306 -10.8303 -10.8303 -10.0408 -10.0408 -10.0405 -10.0405 -10.0252 -10.0252 -10.0239 -10.0239 -10.0036 -10.0036 -10.0010 -10.0010 -9.9848 -9.9848 -9.9840 -9.9840 -9.7600 -9.7600 -9.7595 -9.7595 -9.7368 -9.7368 -9.7336 -9.7336 -9.6862 -9.6862 -9.6750 -9.6750 -9.6658 -9.6658 -9.6517 -9.6517 -9.4324 -9.4324 -9.4210 -9.4210 -9.4135 -9.4135 -9.4114 -9.4114 -9.3830 -9.3830 -9.3809 -9.3809 -9.3660 -9.3660 -9.3595 -9.3595 -6.8953 -6.8953 -6.8936 -6.8936 -6.8903 -6.8903 -6.8900 -6.8900 -6.8836 -6.8836 -6.8815 -6.8815 -6.8794 -6.8794 -6.8790 -6.8790 -6.8684 -6.8684 -6.8680 -6.8680 -6.8668 -6.8668 -6.8666 -6.8666 0.1728 0.1728 0.1731 0.1731 0.2143 0.2143 0.2147 0.2147 5.2343 5.2343 5.2443 5.2443 5.5316 5.5316 5.5555 5.5555 6.5348 6.5348 6.6480 6.6480 6.8054 6.8054 6.8633 6.8633 7.1238 7.1238 7.2315 7.2315 7.4036 7.4036 7.4472 7.4472 8.4075 8.4075 8.4257 8.4257 8.5627 8.5627 8.5792 8.5792 8.9762 8.9762 9.0052 9.0052 9.1030 9.1030 9.1353 9.1353 9.6888 9.6888 9.6922 9.6922 9.9784 9.9784 9.9824 9.9824 10.3835 10.3835 10.3889 10.3889 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8351 ev ! total energy = -1102.20747245 Ry Harris-Foulkes estimate = -1102.20747246 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.66589457 Ry hartree contribution = 234.89361033 Ry xc contribution = -276.21348670 Ry ewald contribution = -698.22166344 Ry smearing contrib. (-TS) = -0.00003806 Ry convergence has been achieved in 9 iterations Writing output data file Sr2Pb.save init_run : 4.33s CPU 4.51s WALL ( 1 calls) electrons : 136.32s CPU 137.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.94s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 119.18s CPU 120.15s WALL ( 10 calls) sum_band : 15.33s CPU 15.52s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.75s CPU 1.77s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 252 calls) cegterg : 115.50s CPU 116.42s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.79s WALL ( 120 calls) addusdens : 0.89s CPU 0.90s WALL ( 10 calls) Called by *egterg: h_psi : 67.18s CPU 68.05s WALL ( 694 calls) s_psi : 8.11s CPU 8.11s WALL ( 694 calls) g_psi : 0.13s CPU 0.10s WALL ( 562 calls) cdiaghg : 29.82s CPU 29.97s WALL ( 670 calls) cegterg:over : 5.23s CPU 5.21s WALL ( 562 calls) cegterg:upda : 4.12s CPU 4.13s WALL ( 562 calls) cegterg:last : 1.40s CPU 1.43s WALL ( 120 calls) cdiaghg:chol : 1.39s CPU 1.53s WALL ( 670 calls) cdiaghg:inve : 1.26s CPU 1.19s WALL ( 670 calls) cdiaghg:para : 2.43s CPU 2.40s WALL ( 1340 calls) Called by h_psi: h_psi:vloc : 54.32s CPU 55.19s WALL ( 694 calls) h_psi:vnl : 12.69s CPU 12.72s WALL ( 694 calls) add_vuspsi : 6.81s CPU 6.83s WALL ( 694 calls) General routines calbec : 7.96s CPU 7.98s WALL ( 814 calls) fft : 0.24s CPU 0.23s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 61.58s CPU 62.55s WALL ( 257208 calls) interpolate : 0.11s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 34.02s CPU 35.12s WALL ( 257592 calls) PWSCF : 2m28.16s CPU 2m31.92s WALL This run was terminated on: 8:49:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=