Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:56 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 57 16 3607 2701 398 Max 70 58 17 3612 2726 403 Sum 2515 2077 583 129959 97799 14443 bravais-lattice index = 14 lattice parameter (alat) = 10.5949 a.u. unit-cell volume = 1318.4669 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.594938 celldm(2)= 1.000000 celldm(3)= 1.280098 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.280098 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.781190 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for O read from file: /users/gautes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1952975), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3905950), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1952975), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3905950), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1952975), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3905950), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1952975), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3905950), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1952975), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3905950), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1952975), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3905950), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1952975), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3905950), wk = 0.0138889 k( 22) = ( 0.0000000 -0.1924501 0.1952975), wk = 0.0416667 k( 23) = ( 0.0000000 -0.3849002 0.1952975), wk = 0.0416667 k( 24) = ( -0.1666667 -0.4811252 0.1952975), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0833333 Dense grid: 129959 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 97799 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 692, 116) NL pseudopotentials 1.46 Mb ( 346, 276) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3612) G-vector shells 0.01 Mb ( 1687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.90 Mb ( 692, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.94968, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 31.5 secs total energy = -612.67277652 Ry Harris-Foulkes estimate = -614.75195746 Ry estimated scf accuracy < 2.84656669 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.4 total cpu time spent up to now is 51.0 secs total energy = -613.37449028 Ry Harris-Foulkes estimate = -614.68317341 Ry estimated scf accuracy < 2.64216417 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 3.6 total cpu time spent up to now is 64.6 secs total energy = -613.61530581 Ry Harris-Foulkes estimate = -613.69922232 Ry estimated scf accuracy < 0.17766401 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 5.1 total cpu time spent up to now is 87.8 secs total energy = -613.92679103 Ry Harris-Foulkes estimate = -613.99865949 Ry estimated scf accuracy < 0.24115028 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.3 total cpu time spent up to now is 100.3 secs total energy = -613.89774390 Ry Harris-Foulkes estimate = -613.93347934 Ry estimated scf accuracy < 0.10092101 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 116.6 secs total energy = -613.92716211 Ry Harris-Foulkes estimate = -613.92746936 Ry estimated scf accuracy < 0.00144914 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 8.1 total cpu time spent up to now is 143.7 secs total energy = -613.92736001 Ry Harris-Foulkes estimate = -613.92801911 Ry estimated scf accuracy < 0.00288150 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 156.7 secs total energy = -613.92682573 Ry Harris-Foulkes estimate = -613.92741433 Ry estimated scf accuracy < 0.00153733 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.0 total cpu time spent up to now is 173.8 secs total energy = -613.92718643 Ry Harris-Foulkes estimate = -613.92719946 Ry estimated scf accuracy < 0.00003570 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 4.5 total cpu time spent up to now is 189.4 secs total energy = -613.92719203 Ry Harris-Foulkes estimate = -613.92719380 Ry estimated scf accuracy < 0.00000613 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 207.5 secs total energy = -613.92719331 Ry Harris-Foulkes estimate = -613.92719571 Ry estimated scf accuracy < 0.00000677 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 1.8 total cpu time spent up to now is 219.7 secs total energy = -613.92719294 Ry Harris-Foulkes estimate = -613.92719363 Ry estimated scf accuracy < 0.00000201 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.8 total cpu time spent up to now is 236.9 secs total energy = -613.92719381 Ry Harris-Foulkes estimate = -613.92719391 Ry estimated scf accuracy < 0.00000035 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 2.9 total cpu time spent up to now is 249.7 secs total energy = -613.92719377 Ry Harris-Foulkes estimate = -613.92719382 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 4.0 total cpu time spent up to now is 266.8 secs total energy = -613.92719382 Ry Harris-Foulkes estimate = -613.92719382 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 1.3 total cpu time spent up to now is 278.9 secs total energy = -613.92719381 Ry Harris-Foulkes estimate = -613.92719382 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 4.0 total cpu time spent up to now is 296.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12221 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8579 -23.8579 -23.8207 -23.8207 -19.7177 -19.7177 -19.6832 -19.6832 -18.4237 -18.4237 -18.2456 -18.2456 -18.2447 -18.2447 -17.3545 -17.3545 -17.1832 -17.1832 -17.1735 -17.1735 -15.1672 -15.1672 -15.1534 -15.1534 -15.0743 -15.0743 -15.0594 -15.0594 -15.0246 -15.0246 -14.9008 -14.9008 -7.6363 -7.6363 -7.5424 -7.5424 -7.3922 -7.3922 -7.3661 -7.3661 -7.2994 -7.2994 -7.2389 -7.2389 -4.7439 -4.7439 -4.2750 -4.2750 -2.3348 -2.3348 -2.2821 -2.2821 -2.2667 -2.2667 -2.1290 -2.1290 -2.1109 -2.1109 -1.7260 -1.7260 0.5587 0.5587 0.5613 0.5613 0.6564 0.6564 0.8052 0.8052 0.8104 0.8104 1.1486 1.1486 1.1686 1.1686 1.5925 1.5925 1.6202 1.6202 1.6284 1.6284 3.2855 3.2855 3.3629 3.3629 3.3776 3.3776 3.4900 3.4900 3.6287 3.6287 3.6408 3.6408 8.7769 8.7769 10.9003 10.9003 11.7080 11.7080 11.7222 11.7222 11.7370 11.7370 12.2575 12.2575 12.3667 12.3667 12.3750 12.3750 13.0858 13.0858 13.2032 13.2032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1953 ( 12203 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8573 -23.8573 -23.8211 -23.8211 -19.7182 -19.7182 -19.6859 -19.6859 -18.4225 -18.4225 -18.2456 -18.2456 -18.2423 -18.2423 -17.3545 -17.3545 -17.1831 -17.1831 -17.1735 -17.1735 -15.1674 -15.1674 -15.1536 -15.1536 -15.0739 -15.0739 -15.0592 -15.0592 -15.0140 -15.0140 -14.9094 -14.9094 -7.6494 -7.6494 -7.5369 -7.5369 -7.3957 -7.3957 -7.3929 -7.3929 -7.2925 -7.2925 -7.2359 -7.2359 -4.6830 -4.6830 -4.3435 -4.3435 -2.3236 -2.3236 -2.3114 -2.3114 -2.2967 -2.2966 -2.0941 -2.0941 -2.0768 -2.0767 -1.6288 -1.6288 0.5736 0.5736 0.5782 0.5782 0.6936 0.6936 0.7754 0.7754 0.7787 0.7789 1.1894 1.1894 1.2098 1.2103 1.4456 1.4456 1.5919 1.5919 1.6116 1.6118 3.2855 3.2855 3.3038 3.3038 3.3165 3.3167 3.4885 3.4885 3.6668 3.6668 3.6791 3.6794 9.0912 9.0912 10.7801 10.7801 11.2979 11.2979 11.7351 11.7351 11.7482 11.7494 12.2647 12.2647 12.2756 12.2764 12.3970 12.3970 12.9006 12.9006 13.3682 13.3682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3906 ( 12192 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8567 -23.8567 -23.8215 -23.8215 -19.7187 -19.7187 -19.6886 -19.6886 -18.4213 -18.4213 -18.2457 -18.2457 -18.2398 -18.2398 -17.3545 -17.3545 -17.1832 -17.1832 -17.1735 -17.1735 -15.1675 -15.1675 -15.1538 -15.1538 -15.0736 -15.0736 -15.0590 -15.0590 -15.0014 -15.0014 -14.9198 -14.9198 -7.6621 -7.6621 -7.5318 -7.5318 -7.4159 -7.4159 -7.3991 -7.3991 -7.2890 -7.2890 -7.2330 -7.2330 -4.5639 -4.5639 -4.4701 -4.4701 -2.3369 -2.3369 -2.3192 -2.3192 -2.3083 -2.3083 -2.0669 -2.0669 -2.0500 -2.0500 -1.5270 -1.5270 0.5914 0.5914 0.5991 0.5991 0.7459 0.7459 0.7465 0.7465 0.7594 0.7594 1.2253 1.2253 1.2515 1.2515 1.2601 1.2601 1.5720 1.5720 1.5918 1.5918 3.2526 3.2526 3.2670 3.2670 3.2887 3.2887 3.4871 3.4871 3.6936 3.6936 3.7062 3.7062 9.6325 9.6325 10.2880 10.2880 11.1067 11.1067 11.7977 11.7977 11.8120 11.8120 12.1261 12.1261 12.1390 12.1390 12.5386 12.5386 12.7414 12.7414 13.4213 13.4213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 12220 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8555 -23.8555 -23.8215 -23.8215 -19.7176 -19.7175 -19.6852 -19.6852 -18.4239 -18.4230 -18.2458 -18.2454 -18.2450 -18.2438 -17.3552 -17.3541 -17.1819 -17.1816 -17.1766 -17.1750 -15.1728 -15.1714 -15.1577 -15.1574 -15.0866 -15.0801 -15.0648 -15.0631 -15.0160 -15.0120 -14.9040 -14.9040 -7.6271 -7.6226 -7.5504 -7.5389 -7.3776 -7.3768 -7.3570 -7.3559 -7.2906 -7.2817 -7.2414 -7.2407 -4.6464 -4.6445 -4.2507 -4.2505 -2.4044 -2.3990 -2.2571 -2.2557 -2.2464 -2.2463 -2.1523 -2.1485 -2.1058 -2.1055 -1.7155 -1.7145 0.5290 0.5292 0.5695 0.5698 0.6144 0.6146 0.8206 0.8207 0.8612 0.8628 1.0678 1.0714 1.1431 1.1435 1.4638 1.4686 1.5903 1.5916 1.6127 1.6142 3.1737 3.1759 3.3201 3.3206 3.3811 3.3828 3.3978 3.3990 3.6190 3.6191 3.6656 3.6675 9.0584 9.0588 11.0120 11.0172 11.6831 11.6874 11.8211 11.8214 11.9036 11.9039 12.3393 12.3400 12.5444 12.5456 12.5866 12.5903 13.0513 13.0570 13.1541 13.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1953 ( 12193 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8550 -23.8550 -23.8219 -23.8219 -19.7180 -19.7179 -19.6881 -19.6880 -18.4226 -18.4218 -18.2455 -18.2453 -18.2426 -18.2416 -17.3551 -17.3541 -17.1818 -17.1815 -17.1765 -17.1750 -15.1728 -15.1716 -15.1577 -15.1575 -15.0861 -15.0804 -15.0646 -15.0632 -15.0070 -15.0035 -14.9107 -14.9106 -7.6377 -7.6368 -7.5432 -7.5364 -7.3901 -7.3871 -7.3708 -7.3691 -7.2852 -7.2800 -7.2393 -7.2392 -4.5968 -4.5957 -4.3062 -4.3055 -2.3797 -2.3752 -2.2923 -2.2919 -2.2692 -2.2683 -2.1412 -2.1356 -2.0629 -2.0625 -1.6188 -1.6180 0.5180 0.5182 0.5935 0.5936 0.6427 0.6441 0.7765 0.7766 0.8170 0.8191 1.1264 1.1341 1.1893 1.1904 1.3586 1.3666 1.5635 1.5666 1.5806 1.5835 3.1834 3.1872 3.2960 3.2986 3.3133 3.3147 3.4026 3.4051 3.6237 3.6239 3.6967 3.6988 9.3512 9.3518 10.9372 10.9410 11.4188 11.4195 11.7242 11.7245 11.9058 11.9060 12.3017 12.3040 12.3814 12.3818 12.5635 12.5638 12.8882 12.8915 13.2937 13.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.3906 ( 12174 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8544 -23.8544 -23.8222 -23.8222 -19.7181 -19.7179 -19.6912 -19.6911 -18.4215 -18.4206 -18.2454 -18.2453 -18.2401 -18.2392 -17.3551 -17.3540 -17.1818 -17.1814 -17.1764 -17.1749 -15.1732 -15.1722 -15.1582 -15.1579 -15.0858 -15.0812 -15.0641 -15.0631 -14.9969 -14.9937 -14.9176 -14.9174 -7.6497 -7.6492 -7.5377 -7.5344 -7.4044 -7.4029 -7.3796 -7.3769 -7.2822 -7.2763 -7.2381 -7.2376 -4.5067 -4.5047 -4.4042 -4.4006 -2.3687 -2.3666 -2.3083 -2.2981 -2.2906 -2.2897 -2.1014 -2.0937 -2.0597 -2.0588 -1.5171 -1.5163 0.5397 0.5409 0.5985 0.5985 0.6757 0.6781 0.7545 0.7548 0.7594 0.7596 1.1266 1.1450 1.2231 1.2268 1.2741 1.2894 1.5360 1.5386 1.5656 1.5666 3.1904 3.1954 3.2411 3.2425 3.2834 3.2872 3.4080 3.4109 3.6616 3.6622 3.6898 3.6916 9.8512 9.8530 10.5123 10.5127 11.2216 11.2252 11.8281 11.8291 11.8938 11.8940 12.1217 12.1243 12.3259 12.3265 12.5742 12.5765 12.8082 12.8106 13.4553 13.4559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 12208 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8503 -23.8503 -23.8237 -23.8237 -19.7168 -19.7167 -19.6897 -19.6897 -18.4234 -18.4225 -18.2462 -18.2459 -18.2438 -18.2427 -17.3559 -17.3547 -17.1847 -17.1846 -17.1745 -17.1733 -15.1888 -15.1879 -15.1638 -15.1635 -15.1004 -15.0966 -15.0658 -15.0649 -15.0004 -14.9978 -14.9108 -14.9107 -7.6078 -7.5973 -7.5569 -7.5398 -7.3638 -7.3537 -7.3388 -7.3236 -7.2645 -7.2491 -7.2414 -7.2383 -4.4385 -4.4369 -4.1976 -4.1971 -2.5319 -2.5279 -2.2269 -2.2217 -2.2152 -2.2114 -2.1945 -2.1896 -2.0715 -2.0714 -1.6981 -1.6971 0.4349 0.4351 0.5771 0.5773 0.5953 0.5955 0.8254 0.8255 0.8531 0.8534 0.9593 0.9642 1.0946 1.0950 1.2486 1.2532 1.5426 1.5431 1.6002 1.6015 2.9958 2.9972 3.2149 3.2153 3.2466 3.2479 3.3678 3.3688 3.6034 3.6036 3.6995 3.7008 9.7441 9.7442 11.1592 11.1645 11.7922 11.7951 12.0207 12.0210 12.1280 12.1286 12.3055 12.3066 12.8391 12.8407 13.0030 13.0051 13.0285 13.0302 13.2129 13.2156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1953 ( 12223 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8499 -23.8499 -23.8239 -23.8239 -19.7173 -19.7171 -19.6925 -19.6924 -18.4222 -18.4213 -18.2456 -18.2452 -18.2421 -18.2410 -17.3558 -17.3547 -17.1846 -17.1845 -17.1745 -17.1733 -15.1897 -15.1890 -15.1638 -15.1636 -15.0996 -15.0962 -15.0657 -15.0650 -14.9938 -14.9915 -14.9149 -14.9147 -7.6165 -7.6093 -7.5519 -7.5388 -7.3747 -7.3696 -7.3364 -7.3266 -7.2685 -7.2568 -7.2396 -7.2392 -4.4164 -4.4158 -4.2219 -4.2206 -2.4895 -2.4847 -2.2740 -2.2717 -2.2335 -2.2329 -2.1729 -2.1702 -2.0491 -2.0489 -1.6013 -1.6005 0.4054 0.4064 0.5559 0.5575 0.6134 0.6135 0.7785 0.7801 0.8045 0.8049 1.0589 1.0665 1.1456 1.1465 1.1744 1.1814 1.5291 1.5312 1.5595 1.5628 3.0160 3.0183 3.2378 3.2402 3.2526 3.2531 3.3217 3.3238 3.5737 3.5739 3.6994 3.7010 9.9812 9.9816 11.1760 11.1806 11.6694 11.6713 11.8361 11.8370 12.0907 12.0909 12.2911 12.2912 12.6219 12.6221 12.8483 12.8498 12.9741 12.9754 13.2973 13.2977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3906 ( 12212 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8496 -23.8496 -23.8241 -23.8241 -19.7167 -19.7165 -19.6964 -19.6962 -18.4210 -18.4201 -18.2452 -18.2450 -18.2398 -18.2388 -17.3557 -17.3545 -17.1845 -17.1843 -17.1743 -17.1731 -15.1926 -15.1919 -15.1644 -15.1641 -15.0988 -15.0960 -15.0653 -15.0647 -14.9872 -14.9852 -14.9167 -14.9167 -7.6269 -7.6213 -7.5485 -7.5379 -7.3849 -7.3807 -7.3432 -7.3329 -7.2672 -7.2548 -7.2415 -7.2407 -4.3831 -4.3811 -4.2596 -4.2556 -2.4537 -2.4534 -2.3195 -2.3096 -2.2085 -2.2085 -2.1474 -2.1373 -2.0752 -2.0745 -1.4992 -1.4983 0.4092 0.4101 0.5329 0.5341 0.6089 0.6089 0.7004 0.7007 0.7939 0.7943 1.0747 1.0825 1.1720 1.1755 1.1841 1.1884 1.5178 1.5199 1.5290 1.5318 3.0289 3.0308 3.2156 3.2166 3.2390 3.2391 3.3443 3.3455 3.5912 3.5912 3.6570 3.6587 10.3565 10.3586 11.0268 11.0275 11.4239 11.4279 11.8949 11.8952 12.0640 12.0643 12.1948 12.1949 12.3955 12.3992 12.7975 12.7982 12.9968 13.0008 13.2984 13.3015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12218 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8473 -23.8473 -23.8251 -23.8251 -19.7160 -19.7160 -19.6922 -19.6922 -18.4227 -18.4227 -18.2463 -18.2463 -18.2426 -18.2426 -17.3558 -17.3558 -17.1873 -17.1873 -17.1714 -17.1714 -15.1991 -15.1991 -15.1659 -15.1659 -15.1038 -15.1038 -15.0655 -15.0655 -14.9924 -14.9924 -14.9145 -14.9145 -7.5950 -7.5950 -7.5470 -7.5470 -7.3522 -7.3522 -7.3176 -7.3176 -7.2421 -7.2421 -7.2359 -7.2359 -4.3274 -4.3274 -4.1674 -4.1674 -2.6007 -2.6007 -2.2219 -2.2219 -2.1989 -2.1989 -2.1951 -2.1951 -2.0486 -2.0486 -1.6915 -1.6915 0.3796 0.3796 0.5733 0.5733 0.6119 0.6119 0.6801 0.6801 0.8798 0.8798 0.9714 0.9714 1.0555 1.0555 1.2083 1.2083 1.5168 1.5168 1.5872 1.5872 2.9137 2.9137 3.1594 3.1594 3.1806 3.1806 3.3563 3.3563 3.6013 3.6013 3.7129 3.7129 10.2948 10.2948 11.0307 11.0307 11.9336 11.9336 12.1178 12.1178 12.1351 12.1351 12.3389 12.3389 12.5252 12.5252 13.0202 13.0202 13.5201 13.5201 13.5227 13.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1953 ( 12204 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8471 -23.8471 -23.8252 -23.8252 -19.7161 -19.7160 -19.6955 -19.6953 -18.4215 -18.4214 -18.2454 -18.2454 -18.2411 -18.2410 -17.3557 -17.3557 -17.1871 -17.1871 -17.1713 -17.1713 -15.2024 -15.2022 -15.1663 -15.1661 -15.1022 -15.1021 -15.0654 -15.0653 -14.9871 -14.9870 -14.9163 -14.9162 -7.6039 -7.6030 -7.5468 -7.5464 -7.3646 -7.3603 -7.3194 -7.3154 -7.2501 -7.2494 -7.2370 -7.2363 -4.3220 -4.3217 -4.1734 -4.1731 -2.5617 -2.5600 -2.2841 -2.2755 -2.1818 -2.1788 -2.1619 -2.1578 -2.0692 -2.0691 -1.5938 -1.5935 0.3629 0.3649 0.5109 0.5130 0.6143 0.6145 0.6453 0.6458 0.8443 0.8444 1.0499 1.0535 1.1034 1.1041 1.1659 1.1676 1.5121 1.5133 1.5486 1.5502 2.9302 2.9308 3.1749 3.1768 3.1871 3.1871 3.3552 3.3566 3.5798 3.5798 3.6771 3.6774 10.4742 10.4747 11.0746 11.0751 11.8729 11.8735 12.0249 12.0262 12.1327 12.1330 12.3488 12.3495 12.4538 12.4573 12.8172 12.8217 13.2657 13.2698 13.3335 13.3340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3906 ( 12244 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8468 -23.8468 -23.8253 -23.8253 -19.7159 -19.7159 -19.6989 -19.6989 -18.4203 -18.4203 -18.2451 -18.2451 -18.2390 -18.2390 -17.3556 -17.3556 -17.1870 -17.1870 -17.1713 -17.1713 -15.2054 -15.2054 -15.1664 -15.1664 -15.1007 -15.1007 -15.0652 -15.0652 -14.9818 -14.9818 -14.9180 -14.9180 -7.6124 -7.6124 -7.5462 -7.5462 -7.3736 -7.3736 -7.3172 -7.3172 -7.2554 -7.2554 -7.2377 -7.2377 -4.3165 -4.3165 -4.1786 -4.1786 -2.5062 -2.5062 -2.3377 -2.3377 -2.1454 -2.1454 -2.1405 -2.1405 -2.1046 -2.1046 -1.4908 -1.4908 0.3307 0.3307 0.4702 0.4702 0.6165 0.6165 0.6303 0.6303 0.8193 0.8193 1.0758 1.0758 1.1395 1.1395 1.1528 1.1528 1.5066 1.5066 1.5176 1.5176 2.9501 2.9501 3.1703 3.1703 3.2111 3.2111 3.3649 3.3649 3.5552 3.5552 3.6362 3.6362 10.7140 10.7140 11.2452 11.2452 11.5320 11.5320 11.9069 11.9069 12.1500 12.1500 12.2592 12.2592 12.4409 12.4409 12.9307 12.9307 13.0906 13.0906 13.1882 13.1882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 12204 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8517 -23.8517 -23.8231 -23.8231 -19.7169 -19.7167 -19.6887 -19.6887 -18.4243 -18.4218 -18.2469 -18.2455 -18.2441 -18.2425 -17.3558 -17.3542 -17.1829 -17.1821 -17.1770 -17.1747 -15.1901 -15.1805 -15.1657 -15.1557 -15.0975 -15.0907 -15.0694 -15.0639 -15.0042 -15.0009 -14.9088 -14.9087 -7.6135 -7.6023 -7.5558 -7.5383 -7.3750 -7.3578 -7.3388 -7.3285 -7.2744 -7.2576 -7.2440 -7.2361 -4.4934 -4.4914 -4.2100 -4.2091 -2.5005 -2.4949 -2.2627 -2.2543 -2.2193 -2.2098 -2.1529 -2.1450 -2.0994 -2.0929 -1.7016 -1.7005 0.4818 0.4830 0.5305 0.5325 0.6113 0.6139 0.8462 0.8472 0.8963 0.8992 0.9401 0.9485 1.0944 1.1024 1.3132 1.3203 1.5425 1.5432 1.6054 1.6068 3.0301 3.0325 3.2501 3.2583 3.2765 3.2790 3.3627 3.3696 3.6153 3.6178 3.6820 3.6841 9.5444 9.5451 11.1639 11.1708 11.7547 11.7591 11.9445 11.9458 12.1039 12.1076 12.4474 12.4490 12.6120 12.6221 13.0045 13.0094 13.1231 13.1284 13.1607 13.1609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1953 ( 12205 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8513 -23.8513 -23.8233 -23.8233 -19.7171 -19.7169 -19.6918 -19.6917 -18.4231 -18.4206 -18.2467 -18.2439 -18.2425 -18.2409 -17.3557 -17.3542 -17.1828 -17.1820 -17.1769 -17.1747 -15.1910 -15.1820 -15.1656 -15.1564 -15.0970 -15.0907 -15.0691 -15.0639 -14.9971 -14.9942 -14.9125 -14.9124 -7.6238 -7.6150 -7.5500 -7.5368 -7.3852 -7.3680 -7.3464 -7.3369 -7.2742 -7.2588 -7.2427 -7.2375 -4.4619 -4.4609 -4.2449 -4.2431 -2.4721 -2.4676 -2.2783 -2.2743 -2.2231 -2.2185 -2.1611 -2.1522 -2.0746 -2.0704 -1.6052 -1.6041 0.4772 0.4782 0.5348 0.5367 0.6118 0.6141 0.7553 0.7574 0.8263 0.8281 1.0680 1.0779 1.1321 1.1406 1.2608 1.2701 1.5277 1.5321 1.5631 1.5679 3.0469 3.0495 3.2293 3.2374 3.2830 3.2888 3.3459 3.3496 3.6043 3.6056 3.6789 3.6808 9.7983 9.7991 11.1344 11.1404 11.6278 11.6303 11.8532 11.8563 12.0718 12.0753 12.2818 12.2861 12.5019 12.5090 12.7347 12.7380 13.0491 13.0534 13.2245 13.2298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.3906 ( 12200 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8509 -23.8509 -23.8236 -23.8236 -19.7171 -19.7168 -19.6951 -19.6949 -18.4219 -18.4194 -18.2467 -18.2435 -18.2402 -18.2387 -17.3556 -17.3541 -17.1827 -17.1819 -17.1769 -17.1746 -15.1920 -15.1835 -15.1656 -15.1570 -15.0967 -15.0908 -15.0689 -15.0640 -14.9896 -14.9871 -14.9166 -14.9165 -7.6343 -7.6270 -7.5457 -7.5359 -7.3962 -7.3817 -7.3519 -7.3425 -7.2733 -7.2588 -7.2428 -7.2381 -4.4152 -4.4128 -4.2969 -4.2924 -2.4351 -2.4304 -2.3111 -2.2982 -2.2405 -2.2362 -2.1440 -2.1316 -2.0637 -2.0620 -1.5036 -1.5027 0.4618 0.4642 0.5465 0.5482 0.6109 0.6135 0.7088 0.7096 0.7939 0.7948 1.0909 1.1037 1.1556 1.1666 1.2345 1.2483 1.5093 1.5181 1.5314 1.5424 3.0672 3.0697 3.2189 3.2237 3.2891 3.2983 3.3069 3.3148 3.6145 3.6152 3.6601 3.6622 10.2219 10.2242 10.8884 10.8892 11.3901 11.3949 11.8607 11.8684 12.0420 12.0500 12.2024 12.2053 12.4261 12.4304 12.5895 12.5927 13.0052 13.0092 13.3551 13.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 12218 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8474 -23.8474 -23.8251 -23.8251 -19.7150 -19.7148 -19.6934 -19.6933 -18.4250 -18.4204 -18.2481 -18.2459 -18.2431 -18.2408 -17.3563 -17.3549 -17.1859 -17.1853 -17.1743 -17.1723 -15.2098 -15.2001 -15.1654 -15.1546 -15.1041 -15.0981 -15.0727 -15.0655 -14.9932 -14.9918 -14.9136 -14.9134 -7.5995 -7.5930 -7.5486 -7.5397 -7.3759 -7.3408 -7.3184 -7.2996 -7.2579 -7.2475 -7.2320 -7.2262 -4.3374 -4.3361 -4.1559 -4.1542 -2.6109 -2.6072 -2.2547 -2.2446 -2.2221 -2.2158 -2.1348 -2.1271 -2.0671 -2.0632 -1.6913 -1.6907 0.4039 0.4050 0.5145 0.5165 0.5930 0.5936 0.7434 0.7469 0.8774 0.8827 0.9471 0.9495 1.0783 1.0871 1.2430 1.2491 1.4772 1.4796 1.5920 1.5933 2.8892 2.8908 3.1580 3.1646 3.1836 3.1907 3.3438 3.3518 3.6155 3.6195 3.6926 3.6949 10.2413 10.2430 11.1702 11.1744 11.9346 11.9392 12.1260 12.1306 12.2315 12.2359 12.3387 12.3404 12.6803 12.6861 12.8657 12.8704 13.2135 13.2164 13.4553 13.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1953 ( 12210 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8472 -23.8472 -23.8251 -23.8251 -19.7158 -19.7155 -19.6959 -19.6958 -18.4238 -18.4191 -18.2480 -18.2437 -18.2411 -18.2402 -17.3562 -17.3548 -17.1857 -17.1851 -17.1742 -17.1723 -15.2116 -15.2023 -15.1654 -15.1548 -15.1025 -15.0969 -15.0726 -15.0657 -14.9877 -14.9864 -14.9163 -14.9162 -7.6084 -7.6008 -7.5478 -7.5398 -7.3835 -7.3484 -7.3231 -7.3013 -7.2629 -7.2526 -7.2337 -7.2298 -4.3285 -4.3272 -4.1654 -4.1633 -2.5705 -2.5661 -2.2843 -2.2782 -2.2231 -2.2156 -2.1357 -2.1273 -2.0603 -2.0568 -1.5943 -1.5939 0.3914 0.3929 0.4876 0.4896 0.5599 0.5616 0.7009 0.7034 0.8479 0.8502 1.0399 1.0467 1.1144 1.1272 1.1999 1.2071 1.4607 1.4650 1.5609 1.5656 2.9147 2.9161 3.1671 3.1705 3.2164 3.2225 3.3187 3.3264 3.5845 3.5862 3.6687 3.6698 10.4398 10.4414 11.1946 11.1991 11.8718 11.8760 11.9762 11.9777 12.2201 12.2232 12.3341 12.3382 12.5183 12.5206 12.8484 12.8543 13.1158 13.1173 13.2598 13.2645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.3906 ( 12208 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8469 -23.8469 -23.8252 -23.8252 -19.7161 -19.7158 -19.6988 -19.6987 -18.4226 -18.4179 -18.2479 -18.2421 -18.2398 -18.2383 -17.3560 -17.3548 -17.1856 -17.1850 -17.1741 -17.1723 -15.2139 -15.2051 -15.1655 -15.1553 -15.1009 -15.0958 -15.0722 -15.0659 -14.9822 -14.9812 -14.9183 -14.9181 -7.6182 -7.6096 -7.5472 -7.5396 -7.3914 -7.3579 -7.3286 -7.3038 -7.2665 -7.2556 -7.2346 -7.2316 -4.3176 -4.3159 -4.1769 -4.1741 -2.5209 -2.5155 -2.3333 -2.3247 -2.2089 -2.2030 -2.1212 -2.1133 -2.0742 -2.0717 -1.4922 -1.4917 0.3647 0.3675 0.4645 0.4661 0.5608 0.5650 0.6373 0.6382 0.8461 0.8476 1.0921 1.1017 1.1152 1.1244 1.1919 1.2024 1.4427 1.4510 1.5375 1.5461 2.9411 2.9421 3.1690 3.1710 3.2338 3.2362 3.3228 3.3250 3.5677 3.5701 3.6225 3.6246 10.7339 10.7361 11.2788 11.2814 11.5191 11.5214 11.9249 11.9341 12.1837 12.1887 12.2959 12.2983 12.4163 12.4200 12.8318 12.8352 13.0853 13.0919 13.2005 13.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 12240 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8459 -23.8459 -23.8258 -23.8258 -19.7128 -19.7124 -19.6967 -19.6966 -18.4260 -18.4191 -18.2493 -18.2461 -18.2428 -18.2393 -17.3564 -17.3548 -17.1855 -17.1844 -17.1756 -17.1727 -15.2210 -15.2107 -15.1618 -15.1497 -15.1048 -15.0947 -15.0800 -15.0677 -14.9897 -14.9891 -14.9144 -14.9142 -7.5957 -7.5953 -7.5392 -7.5382 -7.3854 -7.3334 -7.3080 -7.2797 -7.2592 -7.2521 -7.2244 -7.2199 -4.2977 -4.2959 -4.1185 -4.1163 -2.6598 -2.6559 -2.2522 -2.2512 -2.2308 -2.2302 -2.0969 -2.0807 -2.0786 -2.0679 -1.6885 -1.6882 0.3966 0.3985 0.4733 0.4768 0.5503 0.5519 0.7530 0.7584 0.8518 0.8603 0.9685 0.9722 1.0848 1.0903 1.2970 1.3072 1.3876 1.3937 1.5902 1.5912 2.8247 2.8255 3.1188 3.1197 3.1633 3.1717 3.3345 3.3454 3.6327 3.6432 3.6701 3.6780 10.5974 10.6003 11.1542 11.1578 11.9913 11.9923 12.2644 12.2659 12.3300 12.3313 12.5274 12.5283 12.6038 12.6172 12.6904 12.7032 12.7511 12.7548 13.5444 13.5456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1953 ( 12201 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8457 -23.8457 -23.8259 -23.8259 -19.7143 -19.7139 -19.6984 -19.6983 -18.4248 -18.4178 -18.2492 -18.2436 -18.2403 -18.2393 -17.3563 -17.3547 -17.1853 -17.1842 -17.1756 -17.1728 -15.2230 -15.2130 -15.1616 -15.1496 -15.1028 -15.0930 -15.0802 -15.0681 -14.9846 -14.9841 -14.9170 -14.9170 -7.6049 -7.6007 -7.5407 -7.5390 -7.3908 -7.3333 -7.3230 -7.2791 -7.2641 -7.2562 -7.2263 -7.2253 -4.2910 -4.2892 -4.1246 -4.1223 -2.6201 -2.6153 -2.2797 -2.2750 -2.2398 -2.2340 -2.0945 -2.0781 -2.0760 -2.0657 -1.5920 -1.5918 0.4285 0.4312 0.4444 0.4494 0.4622 0.4658 0.6932 0.6959 0.8790 0.8809 1.0166 1.0240 1.1415 1.1514 1.2471 1.2522 1.3735 1.3811 1.5648 1.5697 2.8560 2.8561 3.1313 3.1324 3.2011 3.2109 3.3087 3.3202 3.6096 3.6202 3.6245 3.6335 10.7989 10.8018 11.1390 11.1423 11.9678 11.9735 12.2082 12.2099 12.2461 12.2470 12.3306 12.3335 12.5994 12.6006 12.6498 12.6603 12.8857 12.8944 13.4750 13.4894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.3906 ( 12246 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8455 -23.8455 -23.8259 -23.8259 -19.7158 -19.7155 -19.7001 -19.7000 -18.4237 -18.4166 -18.2493 -18.2411 -18.2393 -18.2380 -17.3562 -17.3548 -17.1852 -17.1842 -17.1756 -17.1730 -15.2249 -15.2151 -15.1615 -15.1495 -15.1009 -15.0913 -15.0805 -15.0686 -14.9795 -14.9791 -14.9197 -14.9197 -7.6147 -7.6070 -7.5421 -7.5397 -7.3967 -7.3381 -7.3329 -7.2791 -7.2678 -7.2630 -7.2287 -7.2260 -4.2843 -4.2826 -4.1303 -4.1279 -2.5664 -2.5595 -2.3391 -2.3331 -2.2273 -2.2218 -2.0928 -2.0764 -2.0732 -2.0633 -1.4900 -1.4899 0.3600 0.3658 0.4469 0.4513 0.4744 0.4790 0.6291 0.6295 0.8928 0.8938 1.0561 1.0668 1.1771 1.1896 1.2012 1.2017 1.3572 1.3668 1.5460 1.5542 2.8898 2.8907 3.1450 3.1459 3.2489 3.2615 3.2789 3.2911 3.5675 3.5789 3.5852 3.5959 11.1281 11.1310 11.2051 11.2087 11.6086 11.6097 11.9349 11.9429 12.2164 12.2173 12.3932 12.3984 12.6253 12.6260 12.7477 12.7536 13.0975 13.0992 13.1815 13.1957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.1925 0.1953 ( 12193 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8550 -23.8550 -23.8219 -23.8219 -19.7178 -19.7177 -19.6883 -19.6882 -18.4226 -18.4218 -18.2455 -18.2453 -18.2426 -18.2416 -17.3551 -17.3540 -17.1818 -17.1815 -17.1765 -17.1749 -15.1732 -15.1720 -15.1582 -15.1579 -15.0862 -15.0809 -15.0643 -15.0630 -15.0069 -15.0034 -14.9099 -14.9098 -7.6385 -7.6365 -7.5435 -7.5364 -7.3858 -7.3834 -7.3770 -7.3724 -7.2857 -7.2767 -7.2402 -7.2391 -4.5959 -4.5951 -4.3072 -4.3062 -2.3949 -2.3930 -2.2876 -2.2836 -2.2534 -2.2531 -2.1138 -2.1079 -2.0951 -2.0951 -1.6187 -1.6177 0.5565 0.5576 0.5733 0.5736 0.6254 0.6270 0.7818 0.7819 0.8008 0.8010 1.1264 1.1366 1.1814 1.1828 1.3746 1.3861 1.5577 1.5605 1.5871 1.5873 3.1777 3.1799 3.2598 3.2603 3.3484 3.3491 3.4113 3.4129 3.6535 3.6562 3.6667 3.6672 9.3501 9.3506 10.9237 10.9279 11.4352 11.4356 11.7950 11.7954 11.8609 11.8614 12.1884 12.1906 12.5043 12.5052 12.5574 12.5582 12.8787 12.8831 13.3980 13.4026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3849 0.1953 ( 12223 PWs) bands (ev): -46.3896 -46.3896 -45.2753 -45.2753 -23.8499 -23.8499 -23.8239 -23.8239 -19.7164 -19.7163 -19.6933 -19.6933 -18.4222 -18.4213 -18.2455 -18.2452 -18.2421 -18.2409 -17.3558 -17.3546 -17.1846 -17.1845 -17.1743 -17.1731 -15.1918 -15.1909 -15.1644 -15.1641 -15.0995 -15.0963 -15.0653 -15.0647 -14.9940 -14.9917 -14.9125 -14.9124 -7.6177 -7.6102 -7.5518 -7.5387 -7.3728 -7.3636 -7.3463 -7.3307 -7.2648 -7.2487 -7.2433 -7.2398 -4.4128 -4.4128 -4.2260 -4.2240 -2.5071 -2.5060 -2.2735 -2.2618 -2.1760 -2.1750 -2.1571 -2.1445 -2.1115 -2.1105 -1.6011 -1.5999 0.4560 0.4575 0.5450 0.5473 0.5917 0.5920 0.6945 0.6950 0.8351 0.8354 1.0597 1.0665 1.1323 1.1330 1.2197 1.2269 1.5376 1.5378 1.5572 1.5575 3.0060 3.0070 3.1941 3.1944 3.2432 3.2454 3.3845 3.3858 3.6179 3.6180 3.6557 3.6569 9.9759 9.9762 11.1284 11.1336 11.7453 11.7478 11.9925 11.9929 12.0576 12.0594 12.2778 12.2818 12.4259 12.4288 12.9089 12.9102 12.9504 12.9511 13.2787 13.2798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.4811 0.1953 ( 12210 PWs) bands (ev): -46.3895 -46.3895 -45.2753 -45.2753 -23.8472 -23.8472 -23.8251 -23.8251 -19.7154 -19.7152 -19.6962 -19.6962 -18.4238 -18.4191 -18.2480 -18.2437 -18.2411 -18.2402 -17.3561 -17.3548 -17.1857 -17.1851 -17.1742 -17.1723 -15.2121 -15.2030 -15.1655 -15.1551 -15.1024 -15.0969 -15.0724 -15.0656 -14.9878 -14.9866 -14.9155 -14.9154 -7.6087 -7.6013 -7.5479 -7.5394 -7.3833 -7.3465 -7.3266 -7.3025 -7.2616 -7.2514 -7.2327 -7.2304 -4.3272 -4.3259 -4.1669 -4.1647 -2.5747 -2.5710 -2.2787 -2.2680 -2.2217 -2.2130 -2.1137 -2.1065 -2.0869 -2.0822 -1.5943 -1.5936 0.4116 0.4138 0.4835 0.4859 0.5436 0.5462 0.6838 0.6868 0.8547 0.8567 1.0362 1.0428 1.1249 1.1379 1.2016 1.2067 1.4630 1.4696 1.5595 1.5650 2.9124 2.9135 3.1602 3.1672 3.2023 3.2092 3.3402 3.3460 3.6016 3.6040 3.6512 3.6528 10.4366 10.4382 11.1808 11.1850 11.8854 11.8899 12.1238 12.1246 12.1782 12.1861 12.2988 12.3055 12.4512 12.4541 12.7541 12.7596 13.1291 13.1298 13.3401 13.3488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0741 ev ! total energy = -613.92719381 Ry Harris-Foulkes estimate = -613.92719382 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.12009234 Ry hartree contribution = 205.35929975 Ry xc contribution = -123.94787333 Ry ewald contribution = -374.21852789 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file KNaSO4.save init_run : 12.75s CPU 6.73s WALL ( 1 calls) electrons : 455.96s CPU 286.82s WALL ( 1 calls) Called by init_run: wfcinit : 10.89s CPU 5.62s WALL ( 1 calls) potinit : 0.24s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 367.18s CPU 239.52s WALL ( 17 calls) sum_band : 80.92s CPU 42.52s WALL ( 17 calls) v_of_rho : 0.28s CPU 0.16s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.27s CPU 0.15s WALL ( 18 calls) newd : 7.43s CPU 4.54s WALL ( 18 calls) mix_rho : 0.30s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.63s CPU 0.87s WALL ( 840 calls) cegterg : 349.89s CPU 230.57s WALL ( 408 calls) Called by sum_band: sum_band:bec : 8.26s CPU 4.21s WALL ( 408 calls) addusdens : 3.78s CPU 2.63s WALL ( 17 calls) Called by *egterg: h_psi : 229.02s CPU 131.63s WALL ( 1974 calls) s_psi : 21.04s CPU 13.12s WALL ( 1974 calls) g_psi : 0.54s CPU 0.36s WALL ( 1542 calls) cdiaghg : 56.67s CPU 52.39s WALL ( 1950 calls) cegterg:over : 13.38s CPU 11.85s WALL ( 1542 calls) cegterg:upda : 16.50s CPU 12.04s WALL ( 1542 calls) cegterg:last : 3.39s CPU 3.37s WALL ( 408 calls) cdiaghg:chol : 3.31s CPU 3.18s WALL ( 1950 calls) cdiaghg:inve : 2.54s CPU 2.37s WALL ( 1950 calls) cdiaghg:para : 4.37s CPU 4.21s WALL ( 3900 calls) Called by h_psi: h_psi:vloc : 180.05s CPU 101.58s WALL ( 1974 calls) h_psi:vnl : 47.85s CPU 29.38s WALL ( 1974 calls) add_vuspsi : 24.79s CPU 15.15s WALL ( 1974 calls) General routines calbec : 34.50s CPU 20.08s WALL ( 2382 calls) fft : 0.57s CPU 0.31s WALL ( 542 calls) ffts : 0.10s CPU 0.06s WALL ( 140 calls) fftw : 216.16s CPU 119.21s WALL ( 613208 calls) interpolate : 0.22s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 90.66s CPU 52.50s WALL ( 613890 calls) PWSCF : 7m56.58s CPU 5m 4.37s WALL This run was terminated on: 4: 5: 0 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=