Program PWSCF v.5.4.0 starts on 22Mar2017 at 3: 6:16 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 42 42 11 3128 3128 439 Max 43 43 12 3133 3133 448 Sum 3037 3037 823 225411 225411 31877 bravais-lattice index = 14 lattice parameter (alat) = 10.3236 a.u. unit-cell volume = 1595.3950 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.323573 celldm(2)= 1.000000 celldm(3)= 1.674355 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 1.674355 ) 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 0.597245 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8371774 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8371774 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8371774 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1990817), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1990817), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1990817), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1990817), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1990817), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1990817), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1990817), wk = 0.0370370 k( 15) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.4811252 -0.1990817), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 225411 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 794, 120) NL pseudopotentials 1.67 Mb ( 397, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3133) G-vector shells 0.01 Mb ( 1536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.82 Mb ( 794, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.01 Mb ( 276, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.94224, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -742.56926852 Ry Harris-Foulkes estimate = -753.71911014 Ry estimated scf accuracy < 13.46206929 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 58.0 secs total energy = -738.64141277 Ry Harris-Foulkes estimate = -772.11742152 Ry estimated scf accuracy < 109.49837596 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 77.4 secs total energy = -750.82288456 Ry Harris-Foulkes estimate = -751.25548129 Ry estimated scf accuracy < 1.36195132 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 3.1 total cpu time spent up to now is 93.2 secs total energy = -750.94781953 Ry Harris-Foulkes estimate = -750.99839265 Ry estimated scf accuracy < 0.19124239 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.6 total cpu time spent up to now is 114.6 secs total energy = -750.97947229 Ry Harris-Foulkes estimate = -750.99798321 Ry estimated scf accuracy < 0.04907696 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 3.1 total cpu time spent up to now is 132.3 secs total energy = -750.98216943 Ry Harris-Foulkes estimate = -750.99581521 Ry estimated scf accuracy < 0.04370759 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 145.5 secs total energy = -750.98629430 Ry Harris-Foulkes estimate = -750.98907858 Ry estimated scf accuracy < 0.00746052 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 3.4 total cpu time spent up to now is 163.3 secs total energy = -750.98858956 Ry Harris-Foulkes estimate = -750.98926586 Ry estimated scf accuracy < 0.00219561 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 2.2 total cpu time spent up to now is 176.7 secs total energy = -750.98859696 Ry Harris-Foulkes estimate = -750.98872906 Ry estimated scf accuracy < 0.00038164 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 3.2 total cpu time spent up to now is 194.0 secs total energy = -750.98879946 Ry Harris-Foulkes estimate = -750.98889006 Ry estimated scf accuracy < 0.00024880 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 206.7 secs total energy = -750.98876925 Ry Harris-Foulkes estimate = -750.98881031 Ry estimated scf accuracy < 0.00007645 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-08, avg # of iterations = 3.2 total cpu time spent up to now is 226.8 secs total energy = -750.98881002 Ry Harris-Foulkes estimate = -750.98882597 Ry estimated scf accuracy < 0.00003322 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 241.4 secs total energy = -750.98881469 Ry Harris-Foulkes estimate = -750.98881462 Ry estimated scf accuracy < 0.00000061 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 4.1 total cpu time spent up to now is 261.7 secs total energy = -750.98881726 Ry Harris-Foulkes estimate = -750.98881741 Ry estimated scf accuracy < 0.00000040 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 1.0 total cpu time spent up to now is 274.2 secs total energy = -750.98881724 Ry Harris-Foulkes estimate = -750.98881728 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 3.1 total cpu time spent up to now is 291.5 secs total energy = -750.98881730 Ry Harris-Foulkes estimate = -750.98881731 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 1.2 total cpu time spent up to now is 304.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28195 PWs) bands (ev): -68.8327 -68.8327 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0842 -40.0842 -40.0841 -40.0841 -40.0444 -40.0444 -40.0439 -40.0439 -39.9031 -39.9031 -39.9028 -39.9028 -21.9380 -21.9380 -21.9305 -21.9305 -14.2225 -14.2225 -14.1598 -14.1598 -13.5972 -13.5972 -13.5921 -13.5921 -13.5655 -13.5655 -13.5636 -13.5636 -13.5614 -13.5614 -13.4836 -13.4836 -6.6551 -6.6551 -6.6374 -6.6374 -5.7943 -5.7943 -5.7941 -5.7941 -5.7904 -5.7904 -5.7459 -5.7459 -1.6415 -1.6415 -1.2899 -1.2899 -1.2881 -1.2881 -1.2690 -1.2690 -1.2647 -1.2647 -1.1092 -1.1092 -1.1089 -1.1089 -1.1028 -1.1028 -1.0963 -1.0963 -1.0382 -1.0382 -0.1942 -0.1942 0.2112 0.2112 0.5279 0.5279 0.5653 0.5653 0.5804 0.5804 0.6428 0.6428 0.6698 0.6698 0.8186 0.8186 1.7273 1.7273 1.8867 1.8867 1.9519 1.9519 1.9650 1.9650 2.2342 2.2342 2.2481 2.2481 5.7383 5.7383 5.7426 5.7426 5.9640 5.9640 5.9724 5.9724 7.3394 7.3394 7.6395 7.6395 7.7817 7.7817 7.7857 7.7857 7.8663 7.8663 7.8676 7.8676 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 0.0000 0.1991 ( 28154 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0222 -41.0222 -41.0222 -41.0222 -40.0841 -40.0841 -40.0841 -40.0841 -40.0442 -40.0442 -40.0440 -40.0440 -39.9030 -39.9030 -39.9029 -39.9029 -21.9361 -21.9361 -21.9324 -21.9324 -14.2082 -14.2082 -14.1770 -14.1770 -13.5942 -13.5931 -13.5927 -13.5915 -13.5656 -13.5647 -13.5644 -13.5635 -13.5427 -13.5426 -13.5030 -13.5029 -6.6525 -6.6488 -6.6437 -6.6399 -5.7984 -5.7983 -5.7901 -5.7900 -5.7811 -5.7784 -5.7588 -5.7562 -1.5274 -1.5273 -1.3306 -1.3286 -1.3196 -1.3161 -1.2452 -1.2434 -1.2326 -1.2196 -1.2192 -1.2186 -1.1504 -1.1466 -1.1381 -1.1312 -1.0737 -1.0729 -1.0707 -1.0660 -0.0160 -0.0148 0.1687 0.1696 0.4484 0.4841 0.4866 0.5191 0.6004 0.6074 0.6774 0.6977 0.7213 0.7288 0.7583 0.7743 1.7706 1.7709 1.8504 1.8508 1.8764 1.8923 2.0401 2.0565 2.1541 2.1657 2.2797 2.2916 5.7892 5.7920 5.7989 5.8068 5.8987 5.9033 5.9149 5.9251 7.4554 7.4554 7.6570 7.6571 7.7534 7.7594 7.7971 7.8016 7.8581 7.8586 7.8984 7.8991 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 0.1925-0.0000 ( 28181 PWs) bands (ev): -68.8327 -68.8327 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0842 -40.0842 -40.0842 -40.0842 -40.0445 -40.0442 -40.0439 -40.0439 -39.9031 -39.9030 -39.9029 -39.9025 -21.9374 -21.9374 -21.9301 -21.9301 -14.2097 -14.2095 -14.1476 -14.1473 -13.6298 -13.6050 -13.6024 -13.5964 -13.5870 -13.5754 -13.5727 -13.5716 -13.5450 -13.5308 -13.4873 -13.4818 -6.6620 -6.6564 -6.6372 -6.6333 -5.8057 -5.8009 -5.7973 -5.7927 -5.7922 -5.7907 -5.7453 -5.7401 -1.6191 -1.6173 -1.3625 -1.3585 -1.3505 -1.3453 -1.3152 -1.3096 -1.2932 -1.2917 -1.1754 -1.1718 -1.1502 -1.1454 -1.0857 -1.0807 -1.0550 -1.0518 -1.0396 -1.0328 -0.1632 -0.1587 0.1794 0.1825 0.5111 0.5368 0.5541 0.5714 0.6514 0.6655 0.7070 0.7116 0.7811 0.7912 0.8947 0.9123 1.7786 1.7788 1.8500 1.8590 1.9414 1.9442 1.9761 1.9809 2.2023 2.2034 2.2476 2.2486 5.7192 5.7211 5.7728 5.7745 5.9304 5.9387 5.9680 5.9693 7.3950 7.4035 7.5650 7.5655 7.7390 7.7392 7.7621 7.7635 7.8458 7.8477 7.9494 7.9531 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 0.1925 0.1991 ( 28172 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0222 -41.0222 -41.0222 -40.0842 -40.0842 -40.0842 -40.0842 -40.0443 -40.0441 -40.0440 -40.0439 -39.9030 -39.9029 -39.9029 -39.9026 -21.9356 -21.9356 -21.9320 -21.9320 -14.1955 -14.1953 -14.1646 -14.1643 -13.6175 -13.6036 -13.6025 -13.6006 -13.5807 -13.5746 -13.5738 -13.5724 -13.5322 -13.5223 -13.5010 -13.4984 -6.6558 -6.6505 -6.6434 -6.6389 -5.8029 -5.7975 -5.7964 -5.7926 -5.7854 -5.7793 -5.7592 -5.7535 -1.5301 -1.5278 -1.3994 -1.3966 -1.3644 -1.3593 -1.3057 -1.2997 -1.2751 -1.2684 -1.2168 -1.2110 -1.1565 -1.1520 -1.1093 -1.1004 -1.0940 -1.0871 -1.0611 -1.0508 -0.0270 -0.0241 0.1333 0.1360 0.4558 0.4763 0.5141 0.5332 0.6725 0.6835 0.7582 0.7623 0.8200 0.8349 0.8645 0.8727 1.8002 1.8013 1.8229 1.8300 1.9201 1.9290 2.0422 2.0550 2.1226 2.1327 2.2518 2.2621 5.7733 5.7767 5.8167 5.8192 5.8835 5.8891 5.9138 5.9165 7.4772 7.4820 7.5773 7.5810 7.7282 7.7340 7.8118 7.8137 7.8318 7.8335 7.8790 7.8815 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 0.3849-0.0000 ( 28143 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0844 -40.0844 -40.0843 -40.0843 -40.0445 -40.0440 -40.0439 -40.0439 -39.9028 -39.9028 -39.9027 -39.9024 -21.9363 -21.9363 -21.9293 -21.9293 -14.1793 -14.1792 -14.1248 -14.1245 -13.6601 -13.6388 -13.6302 -13.6171 -13.5934 -13.5880 -13.5838 -13.5816 -13.5269 -13.5144 -13.4901 -13.4831 -6.6704 -6.6647 -6.6328 -6.6289 -5.8228 -5.8155 -5.8064 -5.8037 -5.7891 -5.7878 -5.7378 -5.7324 -1.5896 -1.5862 -1.5373 -1.5332 -1.4497 -1.4420 -1.3611 -1.3589 -1.3481 -1.3446 -1.2358 -1.2254 -1.1713 -1.1651 -1.0899 -1.0839 -1.0320 -1.0288 -1.0212 -1.0155 -0.1022 -0.0980 0.1500 0.1512 0.5414 0.5471 0.6495 0.6684 0.7579 0.7637 0.8133 0.8272 0.9465 0.9595 1.0083 1.0312 1.7895 1.7969 1.8533 1.8541 1.9421 1.9475 2.0018 2.0090 2.1186 2.1193 2.2537 2.2544 5.6833 5.6847 5.7776 5.7838 5.9446 5.9481 5.9625 5.9673 7.4896 7.4951 7.5394 7.5455 7.6499 7.6509 7.7549 7.7556 7.8094 7.8115 7.8970 7.8999 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 0.3849 0.1991 ( 28168 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0844 -40.0844 -40.0844 -40.0844 -40.0443 -40.0441 -40.0440 -40.0439 -39.9028 -39.9028 -39.9027 -39.9025 -21.9345 -21.9345 -21.9310 -21.9310 -14.1666 -14.1664 -14.1395 -14.1392 -13.6479 -13.6351 -13.6311 -13.6262 -13.5911 -13.5869 -13.5851 -13.5833 -13.5167 -13.5089 -13.4970 -13.4942 -6.6606 -6.6559 -6.6418 -6.6381 -5.8100 -5.8065 -5.7986 -5.7962 -5.7916 -5.7859 -5.7577 -5.7517 -1.5838 -1.5815 -1.5539 -1.5507 -1.4026 -1.3960 -1.3567 -1.3538 -1.3251 -1.3207 -1.2360 -1.2337 -1.1493 -1.1449 -1.1267 -1.1225 -1.0764 -1.0691 -1.0517 -1.0416 -0.0224 -0.0201 0.1007 0.1026 0.5416 0.5501 0.5987 0.6103 0.7626 0.7663 0.8300 0.8369 0.9791 0.9943 1.0331 1.0423 1.8033 1.8088 1.8682 1.8714 1.9576 1.9666 2.0157 2.0198 2.0813 2.0898 2.2017 2.2083 5.7338 5.7363 5.7957 5.8022 5.9083 5.9107 5.9312 5.9345 7.4922 7.4953 7.5670 7.5731 7.6811 7.6845 7.7637 7.7643 7.7936 7.7948 7.8656 7.8673 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 = 0.0000-0.5774 0.0000 ( 28212 PWs) bands (ev): -68.8327 -68.8327 -68.8326 -68.8326 -41.0223 -41.0223 -41.0223 -41.0223 -40.0846 -40.0846 -40.0845 -40.0845 -40.0443 -40.0443 -40.0440 -40.0440 -39.9027 -39.9027 -39.9025 -39.9025 -21.9357 -21.9357 -21.9289 -21.9289 -14.1600 -14.1600 -14.1159 -14.1159 -13.6600 -13.6600 -13.6415 -13.6415 -13.5955 -13.5955 -13.5864 -13.5864 -13.5154 -13.5154 -13.4871 -13.4871 -6.6719 -6.6719 -6.6287 -6.6287 -5.8271 -5.8271 -5.8102 -5.8102 -5.7873 -5.7873 -5.7308 -5.7308 -1.6675 -1.6675 -1.5475 -1.5475 -1.4083 -1.4083 -1.4014 -1.4014 -1.3741 -1.3741 -1.3016 -1.3016 -1.1674 -1.1674 -1.0848 -1.0848 -1.0326 -1.0326 -0.9971 -0.9971 -0.0778 -0.0778 0.1511 0.1511 0.5532 0.5532 0.7097 0.7097 0.8680 0.8680 0.9271 0.9271 0.9758 0.9758 0.9954 0.9954 1.7892 1.7892 1.8537 1.8537 1.9796 1.9796 2.0041 2.0041 2.0718 2.0718 2.2555 2.2555 5.6669 5.6669 5.7595 5.7595 5.9544 5.9544 5.9893 5.9893 7.5222 7.5222 7.5726 7.5726 7.6147 7.6147 7.7394 7.7394 7.8200 7.8200 7.8587 7.8587 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 = 0.0000-0.5774 0.1991 ( 28168 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0845 -40.0845 -40.0844 -40.0844 -40.0442 -40.0442 -40.0440 -40.0440 -39.9027 -39.9027 -39.9025 -39.9025 -21.9340 -21.9340 -21.9306 -21.9306 -14.1495 -14.1494 -14.1275 -14.1274 -13.6553 -13.6545 -13.6465 -13.6447 -13.5947 -13.5919 -13.5892 -13.5882 -13.5086 -13.5078 -13.4943 -13.4938 -6.6612 -6.6605 -6.6397 -6.6389 -5.8120 -5.8098 -5.8035 -5.7987 -5.7929 -5.7891 -5.7547 -5.7536 -1.6533 -1.6530 -1.5993 -1.5988 -1.3911 -1.3901 -1.3793 -1.3778 -1.3353 -1.3338 -1.2533 -1.2529 -1.1618 -1.1609 -1.1397 -1.1376 -1.0609 -1.0595 -1.0326 -1.0311 -0.0164 -0.0163 0.0952 0.0957 0.6005 0.6046 0.6714 0.6742 0.8141 0.8222 0.8353 0.8460 1.0275 1.0404 1.0913 1.1005 1.8165 1.8180 1.8907 1.8940 1.9562 1.9678 1.9864 1.9885 2.0745 2.0811 2.1866 2.1909 5.7148 5.7159 5.7739 5.7771 5.9241 5.9262 5.9580 5.9581 7.5016 7.5042 7.6185 7.6188 7.6381 7.6393 7.7341 7.7345 7.7763 7.7780 7.8647 7.8650 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 = 0.1667 0.2887-0.0000 ( 28145 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0222 -41.0222 -41.0222 -40.0844 -40.0844 -40.0842 -40.0842 -40.0445 -40.0440 -40.0439 -40.0439 -39.9029 -39.9029 -39.9027 -39.9024 -21.9365 -21.9365 -21.9295 -21.9295 -14.1872 -14.1871 -14.1306 -14.1303 -13.6545 -13.6318 -13.6183 -13.6073 -13.5981 -13.5883 -13.5800 -13.5782 -13.5315 -13.5151 -13.4906 -13.4824 -6.6693 -6.6639 -6.6327 -6.6288 -5.8187 -5.8129 -5.8105 -5.8055 -5.7841 -5.7815 -5.7404 -5.7344 -1.5794 -1.5766 -1.4825 -1.4802 -1.4277 -1.4252 -1.4042 -1.3970 -1.3518 -1.3486 -1.2009 -1.1924 -1.1528 -1.1451 -1.0633 -1.0560 -1.0510 -1.0437 -1.0289 -1.0223 -0.1118 -0.1070 0.1489 0.1513 0.5490 0.5683 0.6126 0.6342 0.6703 0.6837 0.8354 0.8373 0.9175 0.9222 0.9763 0.9974 1.8031 1.8087 1.8652 1.8689 1.8998 1.9048 2.0091 2.0165 2.1486 2.1493 2.2468 2.2477 5.6831 5.6876 5.8143 5.8158 5.8836 5.8926 5.9889 5.9908 7.4749 7.4854 7.5197 7.5210 7.6922 7.6929 7.7556 7.7568 7.8179 7.8196 7.9116 7.9150 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 = 0.1667 0.2887 0.1991 ( 28157 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0222 -41.0222 -41.0222 -40.0844 -40.0844 -40.0842 -40.0842 -40.0444 -40.0441 -40.0440 -40.0439 -39.9029 -39.9029 -39.9027 -39.9025 -21.9348 -21.9348 -21.9313 -21.9313 -14.1742 -14.1739 -14.1460 -14.1456 -13.6413 -13.6276 -13.6197 -13.6157 -13.5949 -13.5897 -13.5803 -13.5794 -13.5202 -13.5098 -13.4981 -13.4948 -6.6611 -6.6574 -6.6394 -6.6365 -5.8123 -5.8106 -5.7987 -5.7941 -5.7852 -5.7796 -5.7582 -5.7515 -1.5480 -1.5454 -1.5062 -1.5034 -1.4130 -1.4067 -1.3865 -1.3798 -1.3279 -1.3229 -1.2247 -1.2211 -1.1198 -1.1150 -1.1080 -1.0999 -1.0903 -1.0826 -1.0543 -1.0440 -0.0214 -0.0191 0.1042 0.1063 0.5112 0.5251 0.5735 0.5874 0.7335 0.7349 0.8359 0.8486 0.9360 0.9482 0.9877 0.9944 1.8061 1.8116 1.8575 1.8602 1.9485 1.9546 2.0398 2.0464 2.0818 2.0901 2.2092 2.2169 5.7415 5.7461 5.8420 5.8468 5.8562 5.8597 5.9301 5.9324 7.5069 7.5113 7.5362 7.5411 7.7039 7.7080 7.7826 7.7842 7.8040 7.8048 7.8677 7.8686 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 = 0.1667 0.4811-0.0000 ( 28130 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0222 -41.0222 -41.0222 -40.0847 -40.0847 -40.0842 -40.0842 -40.0444 -40.0440 -40.0440 -40.0439 -39.9029 -39.9026 -39.9025 -39.9023 -21.9357 -21.9357 -21.9289 -21.9289 -14.1572 -14.1571 -14.1193 -14.1192 -13.6673 -13.6473 -13.6432 -13.6294 -13.6089 -13.5999 -13.5870 -13.5852 -13.5185 -13.5063 -13.4920 -13.4860 -6.6760 -6.6745 -6.6268 -6.6237 -5.8292 -5.8264 -5.8243 -5.8217 -5.7737 -5.7718 -5.7341 -5.7296 -1.6362 -1.6339 -1.5490 -1.5442 -1.4881 -1.4847 -1.4269 -1.4215 -1.3925 -1.3836 -1.2603 -1.2537 -1.1465 -1.1366 -1.0496 -1.0461 -1.0387 -1.0368 -1.0102 -1.0029 -0.0532 -0.0501 0.1196 0.1212 0.5938 0.6009 0.7136 0.7233 0.7998 0.8053 0.9238 0.9332 0.9399 0.9511 1.0002 1.0106 1.8289 1.8331 1.8357 1.8453 1.9377 1.9420 2.0286 2.0392 2.0878 2.0891 2.2405 2.2416 5.6559 5.6603 5.7918 5.7993 5.8853 5.8909 6.0208 6.0231 7.5024 7.5032 7.5882 7.5965 7.6486 7.6500 7.7581 7.7614 7.8066 7.8094 7.8574 7.8601 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 = 0.1667 0.4811 0.1991 ( 28160 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0847 -40.0847 -40.0842 -40.0842 -40.0443 -40.0441 -40.0440 -40.0440 -39.9028 -39.9027 -39.9025 -39.9024 -21.9340 -21.9340 -21.9306 -21.9306 -14.1481 -14.1480 -14.1292 -14.1290 -13.6593 -13.6483 -13.6427 -13.6363 -13.6056 -13.6011 -13.5878 -13.5869 -13.5099 -13.5024 -13.4954 -13.4934 -6.6673 -6.6661 -6.6345 -6.6325 -5.8235 -5.8225 -5.8075 -5.8028 -5.7768 -5.7728 -5.7565 -5.7517 -1.6231 -1.6205 -1.5780 -1.5753 -1.4715 -1.4667 -1.4344 -1.4287 -1.3376 -1.3332 -1.2518 -1.2489 -1.1216 -1.1122 -1.0879 -1.0813 -1.0625 -1.0565 -1.0475 -1.0417 -0.0017 -0.0009 0.0830 0.0844 0.6122 0.6226 0.6700 0.6772 0.8035 0.8081 0.8595 0.8691 0.9991 1.0102 1.0524 1.0589 1.8419 1.8478 1.8914 1.8925 1.9539 1.9607 2.0093 2.0171 2.0677 2.0734 2.1689 2.1735 5.7246 5.7284 5.8039 5.8090 5.8888 5.8912 5.9430 5.9453 7.5212 7.5247 7.5900 7.5954 7.6596 7.6614 7.7617 7.7633 7.7808 7.7834 7.8573 7.8583 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 = 0.3333 0.5774-0.0000 ( 28101 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0222 -41.0222 -41.0222 -40.0848 -40.0848 -40.0841 -40.0841 -40.0444 -40.0440 -40.0439 -40.0439 -39.9029 -39.9025 -39.9024 -39.9024 -21.9354 -21.9354 -21.9287 -21.9287 -14.1315 -14.1315 -14.1314 -14.1311 -13.6690 -13.6467 -13.6397 -13.6397 -13.6168 -13.6168 -13.5886 -13.5886 -13.5128 -13.4967 -13.4967 -13.4901 -6.6806 -6.6806 -6.6209 -6.6209 -5.8356 -5.8356 -5.8309 -5.8309 -5.7614 -5.7613 -5.7312 -5.7312 -1.6335 -1.6335 -1.5760 -1.5760 -1.5694 -1.5654 -1.4410 -1.4410 -1.3121 -1.3121 -1.3076 -1.3024 -1.1614 -1.1614 -1.0286 -1.0286 -1.0281 -1.0177 -0.9952 -0.9952 0.0386 0.0386 0.0394 0.0441 0.6995 0.6995 0.7704 0.7807 0.7807 0.7907 0.9019 0.9184 0.9184 0.9185 0.9937 0.9937 1.8110 1.8110 1.9052 1.9192 1.9192 1.9210 2.0578 2.0710 2.0713 2.0713 2.2184 2.2184 5.6475 5.6475 5.8244 5.8275 5.8275 5.8354 6.0476 6.0476 7.4847 7.4847 7.6654 7.6696 7.6696 7.6757 7.7889 7.7889 7.7917 7.7944 7.8183 7.8183 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 = 0.3333 0.5774 0.1991 ( 28164 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0849 -40.0849 -40.0841 -40.0841 -40.0444 -40.0441 -40.0440 -40.0440 -39.9028 -39.9026 -39.9024 -39.9024 -21.9337 -21.9337 -21.9304 -21.9304 -14.1314 -14.1313 -14.1311 -14.1310 -13.6647 -13.6538 -13.6407 -13.6402 -13.6152 -13.6152 -13.5903 -13.5903 -13.5058 -13.4962 -13.4958 -13.4946 -6.6731 -6.6723 -6.6289 -6.6280 -5.8342 -5.8336 -5.8095 -5.8082 -5.7633 -5.7627 -5.7559 -5.7547 -1.5924 -1.5917 -1.5854 -1.5769 -1.5677 -1.5593 -1.4973 -1.4965 -1.3132 -1.3061 -1.2695 -1.2684 -1.1132 -1.1131 -1.0655 -1.0574 -1.0439 -1.0350 -1.0320 -1.0273 0.0394 0.0403 0.0423 0.0446 0.7240 0.7267 0.7326 0.7373 0.7615 0.7636 0.9022 0.9038 0.9724 0.9815 1.0004 1.0103 1.8926 1.9001 1.9149 1.9187 1.9308 1.9320 2.0423 2.0495 2.0512 2.0530 2.1298 2.1305 5.7378 5.7385 5.8377 5.8389 5.8430 5.8462 5.9355 5.9368 7.5797 7.5799 7.5938 7.5958 7.6393 7.6419 7.7446 7.7451 7.8064 7.8087 7.8566 7.8589 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 =-0.1667 0.4811-0.0000 ( 28130 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0222 -41.0222 -41.0222 -40.0847 -40.0847 -40.0842 -40.0842 -40.0444 -40.0440 -40.0440 -40.0439 -39.9029 -39.9026 -39.9025 -39.9023 -21.9357 -21.9357 -21.9289 -21.9289 -14.1572 -14.1571 -14.1193 -14.1191 -13.6677 -13.6479 -13.6419 -13.6292 -13.6093 -13.6003 -13.5861 -13.5856 -13.5190 -13.5052 -13.4932 -13.4854 -6.6765 -6.6739 -6.6257 -6.6248 -5.8306 -5.8258 -5.8243 -5.8205 -5.7742 -5.7720 -5.7324 -5.7309 -1.6303 -1.6275 -1.5577 -1.5539 -1.4968 -1.4898 -1.4315 -1.4229 -1.3551 -1.3501 -1.2869 -1.2799 -1.1454 -1.1336 -1.0582 -1.0553 -1.0347 -1.0307 -1.0050 -0.9983 -0.0535 -0.0501 0.1245 0.1259 0.5825 0.5967 0.7413 0.7534 0.7641 0.7824 0.9024 0.9105 0.9644 0.9829 1.0017 1.0068 1.7983 1.8022 1.8608 1.8701 1.9461 1.9474 2.0316 2.0396 2.0865 2.0898 2.2375 2.2385 5.6545 5.6597 5.7959 5.8010 5.8779 5.8847 6.0253 6.0291 7.4816 7.4831 7.5997 7.6060 7.6732 7.6748 7.7525 7.7549 7.8081 7.8100 7.8481 7.8512 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 =-0.1667 0.4811-0.1991 ( 28160 PWs) bands (ev): -68.8326 -68.8326 -68.8326 -68.8326 -41.0223 -41.0223 -41.0222 -41.0222 -40.0847 -40.0847 -40.0842 -40.0842 -40.0443 -40.0441 -40.0440 -40.0440 -39.9028 -39.9027 -39.9025 -39.9024 -21.9340 -21.9340 -21.9306 -21.9306 -14.1481 -14.1480 -14.1292 -14.1290 -13.6596 -13.6487 -13.6419 -13.6360 -13.6062 -13.6015 -13.5873 -13.5869 -13.5101 -13.5021 -13.4958 -13.4931 -6.6675 -6.6659 -6.6338 -6.6331 -5.8241 -5.8230 -5.8057 -5.8030 -5.7773 -5.7730 -5.7557 -5.7523 -1.6185 -1.6161 -1.5805 -1.5780 -1.4763 -1.4706 -1.4383 -1.4327 -1.3223 -1.3184 -1.2586 -1.2559 -1.1239 -1.1147 -1.1038 -1.0972 -1.0609 -1.0573 -1.0319 -1.0233 -0.0039 -0.0024 0.0831 0.0843 0.6152 0.6237 0.6835 0.6912 0.7779 0.7860 0.8704 0.8784 0.9929 1.0045 1.0565 1.0646 1.8299 1.8333 1.9034 1.9055 1.9509 1.9557 2.0297 2.0333 2.0559 2.0628 2.1668 2.1717 5.7213 5.7259 5.8131 5.8147 5.8760 5.8778 5.9507 5.9541 7.5277 7.5316 7.5847 7.5887 7.6576 7.6599 7.7501 7.7513 7.7907 7.7913 7.8629 7.8638 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 3.1778 ev ! total energy = -750.98881730 Ry Harris-Foulkes estimate = -750.98881730 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -570.42967476 Ry hartree contribution = 315.86656320 Ry xc contribution = -145.26825558 Ry ewald contribution = -351.15745016 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file RbLiCrO4.save init_run : 13.03s CPU 7.54s WALL ( 1 calls) electrons : 429.14s CPU 294.00s WALL ( 1 calls) Called by init_run: wfcinit : 11.56s CPU 6.64s WALL ( 1 calls) potinit : 0.25s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 342.80s CPU 248.29s WALL ( 17 calls) sum_band : 79.90s CPU 41.37s WALL ( 17 calls) v_of_rho : 0.54s CPU 0.27s WALL ( 18 calls) v_h : 0.06s CPU 0.03s WALL ( 18 calls) v_xc : 0.48s CPU 0.24s WALL ( 18 calls) newd : 5.49s CPU 3.12s WALL ( 18 calls) mix_rho : 0.43s CPU 0.23s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.33s CPU 0.69s WALL ( 560 calls) cegterg : 329.31s CPU 241.27s WALL ( 272 calls) Called by sum_band: sum_band:bec : 3.42s CPU 1.73s WALL ( 272 calls) addusdens : 2.00s CPU 1.27s WALL ( 17 calls) Called by *egterg: h_psi : 246.69s CPU 163.99s WALL ( 1076 calls) s_psi : 9.45s CPU 7.42s WALL ( 1076 calls) g_psi : 0.30s CPU 0.26s WALL ( 788 calls) cdiaghg : 45.08s CPU 43.43s WALL ( 1060 calls) cegterg:over : 10.54s CPU 10.52s WALL ( 788 calls) cegterg:upda : 10.28s CPU 8.97s WALL ( 788 calls) cegterg:last : 3.32s CPU 3.34s WALL ( 273 calls) cdiaghg:chol : 1.67s CPU 1.61s WALL ( 1060 calls) cdiaghg:inve : 1.13s CPU 1.14s WALL ( 1060 calls) cdiaghg:para : 3.12s CPU 3.01s WALL ( 2120 calls) Called by h_psi: h_psi:vloc : 219.84s CPU 144.07s WALL ( 1076 calls) h_psi:vnl : 25.99s CPU 19.36s WALL ( 1076 calls) add_vuspsi : 12.41s CPU 9.24s WALL ( 1076 calls) General routines calbec : 22.75s CPU 14.77s WALL ( 1348 calls) fft : 1.16s CPU 0.61s WALL ( 338 calls) fftw : 271.18s CPU 169.24s WALL ( 407060 calls) Parallel routines fft_scatter : 175.98s CPU 118.01s WALL ( 407398 calls) PWSCF : 7m36.24s CPU 5m18.81s WALL This run was terminated on: 3:11:35 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=