Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:32:55 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 72 27 7 3970 917 137 Max 73 28 9 3977 940 144 Sum 5249 1993 569 286145 66875 10131 bravais-lattice index = 14 lattice parameter (alat) = 12.3456 a.u. unit-cell volume = 1881.6311 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 12.345580 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ba 10.00 137.32700 Ba( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 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 C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), 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 = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 286145 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 66875 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 244, 120) NL pseudopotentials 0.77 Mb ( 122, 412) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3975) G-vector shells 0.01 Mb ( 960) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 244, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.51 Mb ( 412, 2, 120) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 99.93051, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 25.9 secs total energy = -568.29227038 Ry Harris-Foulkes estimate = -569.16538116 Ry estimated scf accuracy < 1.14193012 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 39.6 secs total energy = -568.48183636 Ry Harris-Foulkes estimate = -569.79044362 Ry estimated scf accuracy < 3.11827315 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.2 total cpu time spent up to now is 50.8 secs total energy = -568.97689432 Ry Harris-Foulkes estimate = -568.98160829 Ry estimated scf accuracy < 0.01283758 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.28E-05, avg # of iterations = 10.9 total cpu time spent up to now is 69.8 secs total energy = -568.99803237 Ry Harris-Foulkes estimate = -569.00062832 Ry estimated scf accuracy < 0.00764345 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.64E-06, avg # of iterations = 7.6 total cpu time spent up to now is 83.2 secs total energy = -568.99806420 Ry Harris-Foulkes estimate = -568.99882221 Ry estimated scf accuracy < 0.00137058 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 6.4 total cpu time spent up to now is 100.0 secs total energy = -568.99852496 Ry Harris-Foulkes estimate = -568.99890865 Ry estimated scf accuracy < 0.00174481 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 109.7 secs total energy = -568.99855956 Ry Harris-Foulkes estimate = -568.99873466 Ry estimated scf accuracy < 0.00052893 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 121.5 secs total energy = -568.99861542 Ry Harris-Foulkes estimate = -568.99862440 Ry estimated scf accuracy < 0.00002767 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 4.0 total cpu time spent up to now is 139.9 secs total energy = -568.99862975 Ry Harris-Foulkes estimate = -568.99863046 Ry estimated scf accuracy < 0.00000195 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 2.6 total cpu time spent up to now is 153.8 secs total energy = -568.99863021 Ry Harris-Foulkes estimate = -568.99863027 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 3.1 total cpu time spent up to now is 169.5 secs total energy = -568.99863026 Ry Harris-Foulkes estimate = -568.99863029 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 181.4 secs total energy = -568.99863027 Ry Harris-Foulkes estimate = -568.99863028 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 195.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -16.1062 -16.1062 -15.9906 -15.9906 -15.9906 -15.9906 -15.9905 -15.9905 -2.9394 -2.9394 -2.9363 -2.9363 -2.9363 -2.9363 -2.6032 -2.6032 -1.2696 -1.2696 -1.2696 -1.2696 -1.2674 -1.2674 -0.9038 -0.9038 -0.9038 -0.9038 -0.8775 -0.8775 -0.5877 -0.5877 -0.5877 -0.5877 0.0262 0.0262 1.0523 1.0523 1.0524 1.0524 1.0604 1.0604 5.3803 5.3803 5.3803 5.3803 5.5851 5.5851 6.0592 6.0592 6.0592 6.0592 6.5491 6.5491 6.8153 6.8153 6.8153 6.8153 7.4334 7.4334 7.4532 7.4532 7.5610 7.5610 7.5610 7.5610 8.0689 8.0689 8.0689 8.0689 8.3107 8.3107 8.3133 8.3133 8.3133 8.3133 8.6877 8.6877 8.6877 8.6877 8.8958 8.8958 8.9230 8.9230 9.0657 9.0657 9.0657 9.0657 9.3988 9.3988 9.7149 9.7149 9.8841 9.8841 9.8841 9.8841 10.5726 10.5726 10.5726 10.5726 11.5209 11.5209 11.5209 11.5209 11.7172 11.7172 13.1218 13.1218 13.3168 13.3168 13.3686 13.3686 13.3686 13.3686 14.3708 14.3708 14.3709 14.3709 14.4309 14.4309 15.6357 15.6358 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 0.8734 0.8734 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 8357 PWs) bands (ev): -16.0929 -16.0929 -16.0203 -16.0203 -15.9867 -15.9867 -15.9776 -15.9775 -2.9812 -2.9571 -2.9490 -2.9327 -2.8902 -2.8796 -2.6689 -2.6652 -1.3762 -1.3731 -1.3261 -1.1669 -1.1543 -1.0910 -1.0395 -1.0249 -0.9460 -0.9209 -0.8055 -0.7845 -0.7101 -0.7047 -0.6039 -0.5917 0.3491 0.3625 0.9488 0.9763 1.0318 1.0626 1.0735 1.0860 5.2531 5.3527 5.4465 5.5584 5.6186 5.8374 5.9245 6.0127 6.0750 6.1385 6.4893 6.5323 6.5409 6.7363 6.8287 6.8351 7.2350 7.3254 7.4143 7.4387 7.4502 7.5302 7.5305 7.8290 7.9451 8.0115 8.0505 8.1406 8.1826 8.2548 8.2619 8.3134 8.4236 8.5060 8.6014 8.6714 8.7137 8.7493 8.7902 8.8608 8.9334 8.9560 8.9945 9.0759 9.2755 9.3957 9.4621 9.5644 9.6759 9.7131 9.8049 9.8598 9.9537 9.9548 10.1459 10.2950 10.5644 10.6956 11.4932 11.6799 11.7270 11.8828 11.9682 12.0386 12.8121 12.9256 13.0393 13.0481 13.3174 13.3930 13.6442 13.6447 14.1882 14.2172 14.3437 14.3455 14.4433 14.4733 14.9471 14.9562 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 0.9907 0.7713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 8410 PWs) bands (ev): -16.0594 -16.0594 -16.0593 -16.0593 -15.9792 -15.9792 -15.9792 -15.9792 -2.9838 -2.9838 -2.9401 -2.9401 -2.7933 -2.7933 -2.7923 -2.7923 -1.3701 -1.3701 -1.3259 -1.3259 -1.0885 -1.0885 -1.0203 -1.0203 -0.8909 -0.8909 -0.8634 -0.8634 -0.6806 -0.6806 -0.6433 -0.6433 0.7529 0.7529 0.7776 0.7776 1.0331 1.0331 1.0701 1.0701 5.3723 5.3723 5.5096 5.5096 5.7547 5.7547 5.9147 5.9147 6.1773 6.1773 6.4575 6.4575 6.6410 6.6410 6.6931 6.6931 7.2193 7.2193 7.3610 7.3610 7.4572 7.4572 7.6461 7.6461 8.0949 8.0949 8.1169 8.1169 8.1713 8.1713 8.2513 8.2513 8.3133 8.3133 8.7108 8.7108 8.7507 8.7507 8.9246 8.9246 8.9775 8.9775 9.0643 9.0643 9.3966 9.3966 9.4505 9.4505 9.7331 9.7331 9.8230 9.8230 9.9501 9.9501 9.9726 9.9726 11.1133 11.1133 11.3666 11.3666 12.2959 12.2959 12.3070 12.3070 12.5238 12.5238 12.6070 12.6070 13.4889 13.4889 13.5574 13.5574 14.2732 14.2732 14.3071 14.3071 14.6620 14.6620 14.6701 14.6701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 8346 PWs) bands (ev): -16.0814 -16.0814 -16.0272 -16.0271 -15.9911 -15.9910 -15.9774 -15.9774 -2.9844 -2.9596 -2.9350 -2.9163 -2.9035 -2.8731 -2.7296 -2.7165 -1.4314 -1.3670 -1.3183 -1.1924 -1.1557 -1.0740 -1.0433 -1.0321 -0.9450 -0.9276 -0.8817 -0.7789 -0.7456 -0.6581 -0.5863 -0.5587 0.5346 0.5513 0.9386 0.9594 0.9947 1.0412 1.0696 1.0981 5.3347 5.3978 5.5212 5.5767 5.7039 5.9185 5.9452 6.0108 6.0723 6.1225 6.4264 6.4501 6.5047 6.6501 6.7590 6.8123 7.1795 7.2583 7.3053 7.3889 7.4200 7.5449 7.6192 7.7154 7.8440 7.9262 8.0128 8.1109 8.1945 8.2356 8.3745 8.3883 8.4044 8.4840 8.5197 8.5881 8.6242 8.7682 8.8276 8.8915 8.9310 8.9839 9.0417 9.0984 9.2946 9.3395 9.4403 9.4996 9.5874 9.6721 9.8161 9.8510 10.0170 10.0839 10.2619 10.3943 10.6650 10.7304 11.6958 11.8251 11.8732 11.9258 12.1245 12.2303 12.7046 12.7613 13.0789 13.1321 13.2202 13.2818 13.8766 13.8934 13.9840 14.0238 14.2107 14.2610 14.3811 14.4506 15.0094 15.0479 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 0.9708 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 8330 PWs) bands (ev): -16.0535 -16.0535 -16.0535 -16.0534 -15.9849 -15.9848 -15.9848 -15.9848 -2.9718 -2.9717 -2.9257 -2.9257 -2.8412 -2.8412 -2.8173 -2.8173 -1.4080 -1.4080 -1.2663 -1.2663 -1.1805 -1.1804 -1.0078 -1.0078 -0.9387 -0.9387 -0.8182 -0.8182 -0.6983 -0.6982 -0.5595 -0.5595 0.8118 0.8118 0.8505 0.8505 1.0096 1.0097 1.0650 1.0650 5.4507 5.4507 5.5628 5.5628 5.8101 5.8101 6.0455 6.0455 6.1304 6.1304 6.3978 6.3978 6.5362 6.5362 6.6719 6.6719 7.1476 7.1477 7.3055 7.3055 7.4901 7.4901 7.6430 7.6430 7.9192 7.9192 8.0194 8.0194 8.1408 8.1408 8.3026 8.3026 8.4113 8.4113 8.5088 8.5088 8.7330 8.7330 8.8993 8.8993 9.0108 9.0108 9.1044 9.1044 9.2570 9.2570 9.3849 9.3849 9.6738 9.6738 9.7707 9.7707 10.1787 10.1787 10.2380 10.2380 11.2332 11.2332 11.4377 11.4378 12.2379 12.2379 12.4252 12.4252 12.6433 12.6433 12.7935 12.7935 13.5807 13.5807 13.6189 13.6189 14.0304 14.0304 14.0689 14.0689 14.7826 14.7827 14.8513 14.8513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 8340 PWs) bands (ev): -16.0465 -16.0465 -16.0465 -16.0465 -15.9916 -15.9916 -15.9916 -15.9916 -2.9271 -2.9271 -2.9271 -2.9271 -2.8739 -2.8739 -2.8738 -2.8738 -1.3601 -1.3601 -1.3601 -1.3601 -1.1097 -1.1097 -1.1096 -1.1096 -0.8913 -0.8913 -0.8913 -0.8913 -0.5747 -0.5747 -0.5747 -0.5747 0.9005 0.9005 0.9005 0.9005 1.0195 1.0195 1.0195 1.0195 5.5855 5.5855 5.5855 5.5855 5.9736 5.9736 5.9737 5.9737 6.2775 6.2775 6.2776 6.2776 6.5269 6.5269 6.5269 6.5269 7.1182 7.1182 7.1183 7.1183 7.6304 7.6304 7.6305 7.6305 7.8563 7.8563 7.8563 7.8563 8.1966 8.1966 8.1966 8.1966 8.4351 8.4351 8.4352 8.4352 8.6739 8.6739 8.6739 8.6739 9.0662 9.0662 9.0662 9.0662 9.3631 9.3631 9.3631 9.3631 9.7667 9.7667 9.7668 9.7668 10.2596 10.2596 10.2596 10.2596 11.4869 11.4869 11.4869 11.4869 12.5491 12.5491 12.5491 12.5491 12.9865 12.9865 12.9865 12.9865 13.2681 13.2681 13.2681 13.2681 14.0674 14.0674 14.0674 14.0674 14.6370 14.6370 14.6370 14.6370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 8361 PWs) bands (ev): -16.0711 -16.0711 -16.0286 -16.0285 -15.9963 -15.9962 -15.9807 -15.9807 -2.9846 -2.9632 -2.9364 -2.9175 -2.8980 -2.8751 -2.7716 -2.7632 -1.4660 -1.3410 -1.3163 -1.3034 -1.1132 -1.1111 -1.0436 -0.9843 -0.9762 -0.9381 -0.8580 -0.8154 -0.6887 -0.6364 -0.5693 -0.5560 0.6704 0.6721 0.9323 0.9485 1.0005 1.0585 1.0603 1.0819 5.4335 5.4722 5.6034 5.6537 5.7522 5.8886 5.9934 6.0483 6.0962 6.0971 6.3337 6.4107 6.4692 6.6222 6.7214 6.7864 7.0863 7.2577 7.2784 7.3362 7.4255 7.5028 7.5716 7.6197 7.8256 7.8270 7.9192 8.1548 8.1631 8.1895 8.2713 8.3814 8.4766 8.4856 8.5327 8.5421 8.6251 8.6712 8.7510 8.7585 8.8953 8.9838 9.0424 9.0936 9.2961 9.3009 9.3120 9.3402 9.5921 9.6202 9.9537 10.0737 10.2989 10.4248 10.4513 10.6140 10.7566 10.8141 11.5183 11.5375 11.9161 12.1683 12.2165 12.3196 12.6016 12.6596 13.1443 13.1485 13.2569 13.3286 13.7322 13.7441 13.9034 13.9380 14.3897 14.3997 14.4208 14.4220 14.8076 14.8591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 8328 PWs) bands (ev): -16.0470 -16.0469 -16.0469 -16.0469 -15.9912 -15.9912 -15.9911 -15.9911 -2.9713 -2.9713 -2.9302 -2.9302 -2.8636 -2.8636 -2.8357 -2.8356 -1.4341 -1.4341 -1.2937 -1.2937 -1.1639 -1.1639 -1.0431 -1.0430 -0.9225 -0.9225 -0.7967 -0.7967 -0.6571 -0.6571 -0.5535 -0.5535 0.8597 0.8597 0.8883 0.8883 1.0096 1.0096 1.0700 1.0700 5.5715 5.5715 5.6802 5.6802 5.8291 5.8291 6.0753 6.0753 6.1070 6.1070 6.3546 6.3546 6.4747 6.4747 6.6764 6.6764 7.1085 7.1085 7.2588 7.2588 7.4458 7.4458 7.6173 7.6173 7.8344 7.8344 7.9444 7.9444 8.0527 8.0527 8.2789 8.2789 8.4084 8.4084 8.5231 8.5231 8.6685 8.6685 8.7578 8.7578 8.9070 8.9070 9.0297 9.0297 9.1501 9.1501 9.2681 9.2681 9.9444 9.9444 10.0726 10.0726 10.3861 10.3861 10.5160 10.5160 11.2836 11.2836 11.4738 11.4739 12.0034 12.0034 12.2114 12.2114 12.7825 12.7825 12.9372 12.9372 13.4279 13.4279 13.5190 13.5190 14.1332 14.1332 14.1905 14.1905 14.5231 14.5231 14.5916 14.5916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 8332 PWs) bands (ev): -16.0384 -16.0383 -16.0383 -16.0383 -15.9996 -15.9995 -15.9995 -15.9995 -2.9563 -2.9563 -2.9361 -2.9361 -2.8936 -2.8935 -2.8602 -2.8601 -1.4509 -1.4509 -1.2964 -1.2964 -1.1837 -1.1836 -1.1012 -1.1012 -0.8638 -0.8638 -0.7825 -0.7824 -0.6119 -0.6119 -0.5602 -0.5602 0.9192 0.9192 0.9441 0.9442 1.0138 1.0139 1.0403 1.0403 5.7118 5.7118 5.7140 5.7140 5.9698 5.9698 5.9888 5.9888 6.2377 6.2377 6.2890 6.2890 6.4446 6.4446 6.5766 6.5766 7.1375 7.1376 7.1407 7.1408 7.4932 7.4932 7.6260 7.6260 7.7729 7.7729 7.7837 7.7837 8.0557 8.0557 8.0625 8.0625 8.3789 8.3789 8.5158 8.5159 8.5629 8.5629 8.6706 8.6706 8.8749 8.8749 8.9949 8.9949 9.0711 9.0711 9.2564 9.2564 10.2522 10.2522 10.3695 10.3695 10.6322 10.6322 10.6500 10.6500 11.3329 11.3329 11.3682 11.3682 11.9024 11.9024 12.0492 12.0492 12.8477 12.8477 12.9526 12.9526 13.3885 13.3885 13.4375 13.4375 14.1578 14.1578 14.1979 14.1979 14.6411 14.6411 14.6936 14.6936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 8240 PWs) bands (ev): -16.0189 -16.0189 -16.0189 -16.0189 -16.0188 -16.0188 -16.0187 -16.0187 -2.9421 -2.9421 -2.9421 -2.9421 -2.9420 -2.9420 -2.8660 -2.8660 -1.4960 -1.4960 -1.2131 -1.2131 -1.2130 -1.2130 -1.2130 -1.2130 -0.7059 -0.7059 -0.7059 -0.7059 -0.7059 -0.7059 -0.5693 -0.5693 0.9786 0.9786 0.9786 0.9786 0.9787 0.9787 1.0508 1.0508 5.9169 5.9169 5.9180 5.9180 5.9181 5.9181 5.9181 5.9181 6.2186 6.2186 6.4183 6.4183 6.4183 6.4183 6.4183 6.4183 7.3097 7.3097 7.3097 7.3097 7.3098 7.3098 7.5206 7.5206 7.6843 7.6843 7.7842 7.7842 7.7842 7.7842 7.7842 7.7842 8.3431 8.3431 8.5296 8.5296 8.5297 8.5297 8.5297 8.5297 8.9272 8.9272 8.9272 8.9272 8.9272 8.9272 9.2423 9.2423 10.8876 10.8876 10.8876 10.8876 10.8876 10.8876 11.2228 11.2228 11.3423 11.3423 11.3516 11.3516 11.3516 11.3516 11.3516 11.3516 12.8457 12.8457 13.0049 13.0049 13.0049 13.0049 13.0050 13.0050 14.5532 14.5532 14.6724 14.6724 14.6724 14.6724 14.6724 14.6724 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.2500 ( 8346 PWs) bands (ev): -16.0814 -16.0814 -16.0272 -16.0271 -15.9911 -15.9911 -15.9774 -15.9773 -2.9844 -2.9596 -2.9350 -2.9163 -2.9035 -2.8731 -2.7296 -2.7165 -1.4314 -1.3670 -1.3183 -1.1924 -1.1557 -1.0740 -1.0433 -1.0321 -0.9450 -0.9276 -0.8817 -0.7789 -0.7456 -0.6581 -0.5863 -0.5587 0.5346 0.5513 0.9386 0.9594 0.9947 1.0411 1.0696 1.0982 5.3347 5.3978 5.5212 5.5767 5.7039 5.9185 5.9452 6.0108 6.0723 6.1225 6.4264 6.4501 6.5047 6.6501 6.7590 6.8123 7.1795 7.2583 7.3053 7.3890 7.4200 7.5449 7.6192 7.7154 7.8440 7.9262 8.0128 8.1109 8.1945 8.2356 8.3745 8.3883 8.4044 8.4840 8.5197 8.5881 8.6242 8.7682 8.8276 8.8915 8.9310 8.9839 9.0417 9.0984 9.2946 9.3395 9.4403 9.4996 9.5874 9.6721 9.8161 9.8511 10.0170 10.0839 10.2619 10.3943 10.6650 10.7304 11.6958 11.8251 11.8732 11.9258 12.1245 12.2303 12.7046 12.7613 13.0789 13.1321 13.2203 13.2818 13.8766 13.8934 13.9840 14.0238 14.2107 14.2610 14.3811 14.4506 15.0094 15.0478 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 0.9708 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5000 ( 8330 PWs) bands (ev): -16.0535 -16.0535 -16.0535 -16.0535 -15.9848 -15.9848 -15.9848 -15.9848 -2.9721 -2.9721 -2.9265 -2.9265 -2.8422 -2.8422 -2.8152 -2.8152 -1.3937 -1.3937 -1.3214 -1.3214 -1.1074 -1.1074 -1.0184 -1.0184 -0.9451 -0.9451 -0.8603 -0.8603 -0.6479 -0.6479 -0.5808 -0.5807 0.8052 0.8053 0.8409 0.8410 1.0099 1.0099 1.0765 1.0766 5.4806 5.4806 5.6055 5.6055 5.7963 5.7963 5.9920 5.9920 6.1214 6.1214 6.4185 6.4185 6.5209 6.5209 6.6837 6.6837 7.1430 7.1430 7.2535 7.2535 7.5192 7.5192 7.6366 7.6366 7.8952 7.8952 8.0848 8.0848 8.1530 8.1531 8.2543 8.2543 8.3630 8.3631 8.6160 8.6160 8.6960 8.6960 8.8167 8.8168 9.0381 9.0381 9.1254 9.1254 9.3092 9.3092 9.4215 9.4215 9.6161 9.6161 9.7936 9.7936 10.0900 10.0900 10.1704 10.1704 11.3465 11.3465 11.5362 11.5362 12.3292 12.3292 12.3788 12.3788 12.7597 12.7597 12.9167 12.9167 13.2729 13.2729 13.3809 13.3810 14.1753 14.1753 14.2570 14.2570 14.5466 14.5466 14.5625 14.5625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500-0.2500 ( 8361 PWs) bands (ev): -16.0711 -16.0711 -16.0286 -16.0284 -15.9963 -15.9962 -15.9807 -15.9807 -2.9846 -2.9632 -2.9364 -2.9175 -2.8980 -2.8751 -2.7716 -2.7632 -1.4660 -1.3410 -1.3163 -1.3033 -1.1131 -1.1111 -1.0436 -0.9843 -0.9762 -0.9381 -0.8580 -0.8154 -0.6886 -0.6364 -0.5693 -0.5560 0.6704 0.6721 0.9323 0.9486 1.0005 1.0585 1.0603 1.0819 5.4335 5.4722 5.6034 5.6537 5.7522 5.8886 5.9934 6.0483 6.0962 6.0971 6.3337 6.4107 6.4692 6.6221 6.7214 6.7864 7.0863 7.2577 7.2784 7.3362 7.4255 7.5028 7.5716 7.6197 7.8256 7.8270 7.9192 8.1548 8.1631 8.1895 8.2713 8.3814 8.4766 8.4856 8.5327 8.5421 8.6251 8.6712 8.7510 8.7585 8.8953 8.9838 9.0424 9.0936 9.2961 9.3009 9.3120 9.3402 9.5921 9.6202 9.9537 10.0737 10.2989 10.4248 10.4513 10.6140 10.7566 10.8141 11.5183 11.5375 11.9161 12.1683 12.2165 12.3196 12.6016 12.6596 13.1443 13.1485 13.2569 13.3286 13.7322 13.7441 13.9034 13.9380 14.3897 14.3997 14.4208 14.4220 14.8076 14.8591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.5000 ( 8328 PWs) bands (ev): -16.0470 -16.0469 -16.0469 -16.0469 -15.9912 -15.9912 -15.9911 -15.9911 -2.9713 -2.9713 -2.9302 -2.9302 -2.8636 -2.8636 -2.8357 -2.8356 -1.4341 -1.4341 -1.2937 -1.2937 -1.1639 -1.1639 -1.0430 -1.0430 -0.9225 -0.9225 -0.7967 -0.7967 -0.6571 -0.6571 -0.5535 -0.5535 0.8597 0.8598 0.8883 0.8884 1.0096 1.0096 1.0700 1.0700 5.5715 5.5715 5.6802 5.6802 5.8291 5.8291 6.0753 6.0753 6.1070 6.1070 6.3546 6.3546 6.4747 6.4747 6.6764 6.6764 7.1085 7.1085 7.2588 7.2588 7.4458 7.4458 7.6173 7.6173 7.8344 7.8344 7.9444 7.9444 8.0527 8.0527 8.2789 8.2789 8.4084 8.4084 8.5231 8.5231 8.6685 8.6685 8.7578 8.7578 8.9070 8.9070 9.0297 9.0297 9.1501 9.1501 9.2681 9.2681 9.9444 9.9444 10.0726 10.0726 10.3861 10.3861 10.5160 10.5160 11.2836 11.2836 11.4738 11.4739 12.0034 12.0034 12.2114 12.2114 12.7825 12.7825 12.9372 12.9372 13.4279 13.4279 13.5190 13.5190 14.1332 14.1332 14.1905 14.1905 14.5231 14.5231 14.5916 14.5916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.7435 ev ! total energy = -568.99863027 Ry Harris-Foulkes estimate = -568.99863027 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 18.06905068 Ry hartree contribution = 62.60878351 Ry xc contribution = -194.27936724 Ry ewald contribution = -455.39700182 Ry smearing contrib. (-TS) = -0.00009540 Ry convergence has been achieved in 13 iterations Writing output data file BaPPt.save init_run : 10.83s CPU 6.06s WALL ( 1 calls) electrons : 263.92s CPU 185.43s WALL ( 1 calls) Called by init_run: wfcinit : 8.60s CPU 4.77s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 203.36s CPU 152.41s WALL ( 13 calls) sum_band : 47.36s CPU 25.41s WALL ( 13 calls) v_of_rho : 0.84s CPU 0.43s WALL ( 14 calls) v_h : 0.12s CPU 0.06s WALL ( 14 calls) v_xc : 0.72s CPU 0.37s WALL ( 14 calls) newd : 12.25s CPU 7.09s WALL ( 14 calls) mix_rho : 0.48s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.20s WALL ( 378 calls) cegterg : 197.61s CPU 149.33s WALL ( 182 calls) Called by sum_band: sum_band:bec : 8.88s CPU 4.50s WALL ( 182 calls) addusdens : 4.43s CPU 2.87s WALL ( 13 calls) Called by *egterg: h_psi : 135.40s CPU 91.53s WALL ( 962 calls) s_psi : 9.77s CPU 6.91s WALL ( 962 calls) g_psi : 0.08s CPU 0.06s WALL ( 766 calls) cdiaghg : 45.96s CPU 43.27s WALL ( 948 calls) cegterg:over : 4.80s CPU 4.75s WALL ( 766 calls) cegterg:upda : 3.77s CPU 3.02s WALL ( 766 calls) cegterg:last : 1.15s CPU 1.16s WALL ( 196 calls) cdiaghg:chol : 1.58s CPU 1.48s WALL ( 948 calls) cdiaghg:inve : 1.04s CPU 1.11s WALL ( 948 calls) cdiaghg:para : 3.01s CPU 2.78s WALL ( 1896 calls) Called by h_psi: h_psi:vloc : 114.80s CPU 77.25s WALL ( 962 calls) h_psi:vnl : 20.46s CPU 14.19s WALL ( 962 calls) add_vuspsi : 11.56s CPU 7.94s WALL ( 962 calls) General routines calbec : 13.59s CPU 8.63s WALL ( 1144 calls) fft : 2.38s CPU 1.23s WALL ( 418 calls) ffts : 0.24s CPU 0.13s WALL ( 108 calls) fftw : 136.18s CPU 87.83s WALL ( 299444 calls) interpolate : 0.78s CPU 0.41s WALL ( 108 calls) Parallel routines fft_scatter : 99.94s CPU 66.53s WALL ( 299970 calls) PWSCF : 4m44.88s CPU 3m23.10s WALL This run was terminated on: 20:36:18 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=