Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 53 14 10861 3917 560 Max 106 54 15 10868 3948 571 Sum 3793 1915 517 391067 141465 20279 bravais-lattice index = 14 lattice parameter (alat) = 11.6664 a.u. unit-cell volume = 2872.7168 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 11.666412 celldm(2)= 1.000000 celldm(3)= 2.089057 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 2.089057 ) 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 0.478685 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ag 11.00 107.86820 Ag( 1.00) Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 1.0445283 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0445283 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0445283 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0445283 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0445283 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0445283 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1595617), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1595617), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1595617), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1595617), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1595617), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1595617), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1595617), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 391067 G-vectors FFT dimensions: ( 75, 75, 160) Smooth grid: 141465 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.48 Mb ( 992, 164) NL pseudopotentials 5.15 Mb ( 496, 680) Each V/rho on FFT grid 0.43 Mb ( 28125) Each G-vector array 0.08 Mb ( 10864) G-vector shells 0.04 Mb ( 5182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.93 Mb ( 992, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 3.40 Mb ( 680, 2, 164) Arrays for rho mixing 3.43 Mb ( 28125, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.99306, renormalised to 136.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 101.8 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.6 secs total energy = -672.48220089 Ry Harris-Foulkes estimate = -672.86333812 Ry estimated scf accuracy < 0.68887244 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 5.1 total cpu time spent up to now is 79.0 secs total energy = -672.46293569 Ry Harris-Foulkes estimate = -672.89094832 Ry estimated scf accuracy < 0.88658061 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 5.5 total cpu time spent up to now is 103.7 secs total energy = -672.67091028 Ry Harris-Foulkes estimate = -672.74015036 Ry estimated scf accuracy < 0.16699123 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 6.4 total cpu time spent up to now is 129.1 secs total energy = -672.69791461 Ry Harris-Foulkes estimate = -672.71323782 Ry estimated scf accuracy < 0.03443092 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 7.1 total cpu time spent up to now is 155.9 secs total energy = -672.70543314 Ry Harris-Foulkes estimate = -672.70793675 Ry estimated scf accuracy < 0.00606366 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 7.5 total cpu time spent up to now is 182.0 secs total energy = -672.70668665 Ry Harris-Foulkes estimate = -672.70677782 Ry estimated scf accuracy < 0.00019972 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 203.1 secs total energy = -672.70673893 Ry Harris-Foulkes estimate = -672.70674870 Ry estimated scf accuracy < 0.00001953 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.2 total cpu time spent up to now is 224.0 secs total energy = -672.70674540 Ry Harris-Foulkes estimate = -672.70674736 Ry estimated scf accuracy < 0.00000484 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 3.1 total cpu time spent up to now is 244.1 secs total energy = -672.70674673 Ry Harris-Foulkes estimate = -672.70674680 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.8 total cpu time spent up to now is 267.0 secs total energy = -672.70674681 Ry Harris-Foulkes estimate = -672.70674682 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.2 total cpu time spent up to now is 288.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17653 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6227 -22.6227 -22.6227 -22.6227 -22.1260 -22.1260 -22.1260 -22.1260 -22.1045 -22.1045 -22.1044 -22.1044 -10.0979 -10.0979 -10.0239 -10.0239 -8.9768 -8.9768 -8.8403 -8.8403 -6.8648 -6.8648 -6.8607 -6.8607 -6.8591 -6.8591 -6.8551 -6.8551 -6.5987 -6.5987 -6.5927 -6.5927 -6.5912 -6.5912 -6.5853 -6.5853 -4.1582 -4.1582 -3.8892 -3.8892 -2.3242 -2.3242 -2.1221 -2.1221 -0.4947 -0.4947 -0.4238 -0.4238 0.1332 0.1332 0.1349 0.1349 0.2670 0.2670 0.2696 0.2696 0.7708 0.7708 0.7758 0.7758 0.8484 0.8484 0.8578 0.8578 2.2679 2.2679 2.3280 2.3280 2.3832 2.3832 2.4243 2.4243 2.6351 2.6351 2.7005 2.7005 2.7721 2.7721 2.7873 2.7873 3.0434 3.0434 3.1734 3.1734 3.1852 3.1852 3.2469 3.2469 3.2829 3.2829 3.3305 3.3305 3.3426 3.3426 3.5674 3.5674 3.5842 3.5842 3.7457 3.7457 3.7903 3.7903 3.8221 3.8221 3.8428 3.8428 3.8436 3.8436 3.8661 3.8661 3.9535 3.9535 4.0888 4.0888 4.4517 4.4517 4.5053 4.5053 4.6227 4.6227 4.6704 4.6704 4.7108 4.7108 5.4624 5.4624 5.4677 5.4677 5.6161 5.6161 5.6194 5.6194 8.0174 8.0174 8.0381 8.0381 8.0602 8.0602 8.0632 8.0632 8.0728 8.0728 8.0733 8.0733 8.7469 8.7469 8.9414 8.9414 8.9510 8.9510 9.1659 9.1659 9.2119 9.2119 9.2152 9.2152 9.4328 9.4328 9.4366 9.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1596 ( 17630 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6227 -22.6227 -22.6226 -22.6226 -22.1260 -22.1260 -22.1260 -22.1260 -22.1045 -22.1045 -22.1044 -22.1044 -10.0807 -10.0807 -10.0438 -10.0438 -8.9416 -8.9416 -8.8734 -8.8734 -6.8638 -6.8638 -6.8618 -6.8618 -6.8581 -6.8581 -6.8561 -6.8561 -6.5968 -6.5968 -6.5930 -6.5930 -6.5908 -6.5908 -6.5871 -6.5871 -4.0954 -4.0954 -3.9615 -3.9615 -2.2694 -2.2694 -2.1690 -2.1690 -0.4748 -0.4748 -0.4393 -0.4393 0.1630 0.1630 0.1648 0.1648 0.2292 0.2292 0.2314 0.2314 0.7949 0.7949 0.8009 0.8009 0.8330 0.8330 0.8412 0.8412 2.2805 2.2805 2.3104 2.3104 2.3885 2.3885 2.4094 2.4094 2.6606 2.6606 2.6636 2.6636 2.7814 2.7814 2.8359 2.8359 3.0851 3.0851 3.1823 3.1823 3.1878 3.1878 3.2171 3.2171 3.3124 3.3124 3.3722 3.3722 3.3755 3.3755 3.4785 3.4785 3.4858 3.4858 3.5331 3.5331 3.7911 3.7911 3.8485 3.8485 3.8611 3.8611 3.8698 3.8698 3.8774 3.8774 3.8843 3.8843 4.4197 4.4197 4.4938 4.4938 4.5435 4.5435 4.5786 4.5786 4.6290 4.6290 4.6614 4.6614 5.4865 5.4865 5.4890 5.4890 5.5632 5.5632 5.5650 5.5650 8.0222 8.0222 8.0337 8.0337 8.0644 8.0644 8.0661 8.0661 8.0711 8.0711 8.0714 8.0714 8.6435 8.6435 8.7337 8.7337 9.1145 9.1145 9.2214 9.2214 9.3383 9.3383 9.3411 9.3411 9.4653 9.4653 9.4681 9.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 17683 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6227 -22.6227 -22.6227 -22.6227 -22.1261 -22.1261 -22.1261 -22.1261 -22.1045 -22.1045 -22.1045 -22.1045 -10.0524 -10.0524 -9.9895 -9.9895 -8.9375 -8.9375 -8.8214 -8.8214 -7.0188 -7.0188 -6.9667 -6.9667 -6.8975 -6.8975 -6.8527 -6.8527 -6.6893 -6.6893 -6.6620 -6.6620 -6.6334 -6.6334 -6.6069 -6.6069 -3.9630 -3.9630 -3.7298 -3.7298 -2.2204 -2.2204 -2.0548 -2.0548 -0.3796 -0.3796 -0.3341 -0.3341 0.1960 0.1960 0.2238 0.2238 0.3204 0.3204 0.3924 0.3924 0.7154 0.7154 0.7267 0.7267 0.9276 0.9276 1.0315 1.0315 2.1857 2.1857 2.2400 2.2400 2.3260 2.3260 2.3995 2.3995 2.6672 2.6672 2.7743 2.7743 2.8550 2.8550 2.9847 2.9847 3.0156 3.0156 3.0531 3.0531 3.0958 3.0958 3.1322 3.1322 3.1927 3.1927 3.2240 3.2240 3.3189 3.3189 3.3874 3.3874 3.4949 3.4949 3.6323 3.6323 3.6692 3.6692 3.8395 3.8395 3.8832 3.8832 3.9350 3.9350 3.9515 3.9515 3.9695 3.9695 4.1215 4.1215 4.2956 4.2956 4.3218 4.3218 4.4957 4.4957 4.5543 4.5543 4.7101 4.7101 5.2665 5.2665 5.4230 5.4230 5.4295 5.4295 5.6142 5.6142 7.8821 7.8821 7.9556 7.9556 8.0691 8.0691 8.0854 8.0854 8.1892 8.1892 8.2783 8.2783 8.8795 8.8795 9.0711 9.0711 9.1100 9.1100 9.1663 9.1663 9.1895 9.1895 9.2341 9.2341 9.3890 9.3890 9.4426 9.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1596 ( 17671 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6227 -22.6227 -22.6227 -22.6227 -22.1261 -22.1261 -22.1261 -22.1261 -22.1045 -22.1045 -22.1045 -22.1045 -10.0377 -10.0377 -10.0063 -10.0063 -8.9077 -8.9077 -8.8498 -8.8498 -7.0072 -7.0072 -6.9816 -6.9816 -6.8870 -6.8870 -6.8644 -6.8644 -6.6786 -6.6786 -6.6505 -6.6505 -6.6416 -6.6416 -6.6163 -6.6163 -3.9082 -3.9082 -3.7921 -3.7921 -2.1752 -2.1752 -2.0929 -2.0929 -0.3683 -0.3683 -0.3459 -0.3459 0.2108 0.2108 0.2507 0.2507 0.3059 0.3059 0.3657 0.3657 0.7107 0.7107 0.7204 0.7204 0.9601 0.9601 1.0105 1.0105 2.1902 2.1902 2.2308 2.2308 2.3178 2.3178 2.3796 2.3796 2.6481 2.6481 2.7509 2.7509 2.9552 2.9552 2.9977 2.9977 3.0213 3.0213 3.0697 3.0697 3.1110 3.1110 3.1457 3.1457 3.1968 3.1968 3.2333 3.2333 3.3425 3.3425 3.4156 3.4156 3.4749 3.4749 3.5830 3.5830 3.6288 3.6288 3.7884 3.7884 3.8469 3.8469 3.9138 3.9138 3.9301 3.9301 3.9770 3.9770 4.0992 4.0992 4.2037 4.2037 4.4574 4.4574 4.4995 4.4995 4.6052 4.6052 4.7033 4.7033 5.3208 5.3208 5.3889 5.3889 5.4737 5.4737 5.5640 5.5640 7.9044 7.9044 7.9436 7.9436 8.0749 8.0749 8.0811 8.0811 8.1999 8.1999 8.2458 8.2458 8.9087 8.9087 8.9942 8.9942 9.1668 9.1668 9.2027 9.2027 9.2348 9.2348 9.2849 9.2849 9.3435 9.3435 9.4640 9.4640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 17695 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1262 -22.1262 -22.1262 -22.1262 -22.1045 -22.1045 -22.1045 -22.1045 -9.9682 -9.9682 -9.9356 -9.9356 -8.8599 -8.8599 -8.7988 -8.7988 -7.2396 -7.2396 -7.1521 -7.1521 -6.9323 -6.9323 -6.8788 -6.8788 -6.8060 -6.8060 -6.7401 -6.7401 -6.7304 -6.7304 -6.6539 -6.6539 -3.6485 -3.6485 -3.5039 -3.5039 -2.0320 -2.0320 -1.9578 -1.9578 -0.2098 -0.2098 -0.1508 -0.1508 0.3074 0.3074 0.3153 0.3153 0.4161 0.4161 0.5344 0.5344 0.7853 0.7853 0.8750 0.8750 1.2226 1.2226 1.3231 1.3231 2.1079 2.1079 2.1515 2.1515 2.2580 2.2580 2.3420 2.3420 2.3723 2.3723 2.5111 2.5111 2.6353 2.6353 2.6930 2.6930 2.7721 2.7721 2.7974 2.7974 2.9198 2.9198 2.9874 2.9874 3.0323 3.0323 3.2107 3.2107 3.2924 3.2924 3.4229 3.4229 3.4534 3.4534 3.4981 3.4981 3.6546 3.6546 3.7726 3.7726 3.8304 3.8304 3.8570 3.8570 3.9643 3.9643 4.0765 4.0765 4.1050 4.1050 4.3058 4.3058 4.3455 4.3455 4.3768 4.3768 4.6615 4.6615 4.7522 4.7522 5.3990 5.3990 5.5229 5.5229 5.5966 5.5966 5.6112 5.6112 7.7507 7.7507 7.8793 7.8793 7.8866 7.8866 7.9405 7.9405 7.9818 7.9818 8.1191 8.1191 8.8065 8.8065 8.9231 8.9231 8.9697 8.9697 9.1263 9.1263 9.1525 9.1525 9.4042 9.4042 9.4253 9.4253 9.5242 9.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1596 ( 17688 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1262 -22.1262 -22.1262 -22.1262 -22.1045 -22.1045 -22.1045 -22.1045 -9.9603 -9.9603 -9.9440 -9.9440 -8.8445 -8.8445 -8.8140 -8.8140 -7.2204 -7.2204 -7.1774 -7.1774 -6.9183 -6.9183 -6.8876 -6.8876 -6.7991 -6.7991 -6.7545 -6.7545 -6.7075 -6.7075 -6.6685 -6.6685 -3.6133 -3.6133 -3.5410 -3.5410 -2.0121 -2.0121 -1.9751 -1.9751 -0.2022 -0.2022 -0.1739 -0.1739 0.3185 0.3185 0.3383 0.3383 0.4453 0.4453 0.5003 0.5003 0.7916 0.7916 0.8369 0.8369 1.2572 1.2572 1.3066 1.3066 2.1007 2.1007 2.1578 2.1578 2.2552 2.2552 2.2980 2.2980 2.4286 2.4286 2.5056 2.5056 2.6598 2.6598 2.7210 2.7210 2.7846 2.7846 2.8272 2.8272 2.8923 2.8923 2.9696 2.9696 3.0507 3.0507 3.1780 3.1780 3.3022 3.3022 3.3499 3.3499 3.4540 3.4540 3.5211 3.5211 3.5871 3.5871 3.6805 3.6805 3.7870 3.7870 3.8649 3.8649 4.0414 4.0414 4.0875 4.0875 4.1693 4.1693 4.2388 4.2388 4.4118 4.4118 4.5176 4.5176 4.6362 4.6362 4.7392 4.7392 5.4073 5.4073 5.5007 5.5007 5.5565 5.5565 5.6006 5.6006 7.7769 7.7769 7.8331 7.8331 7.9149 7.9149 7.9525 7.9525 8.0173 8.0173 8.0817 8.0817 8.8462 8.8462 8.9114 8.9114 8.9992 8.9992 9.1249 9.1249 9.2121 9.2121 9.2672 9.2672 9.3321 9.3321 9.4080 9.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 17665 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1262 -22.1262 -22.1261 -22.1261 -22.1045 -22.1045 -22.1045 -22.1045 -9.9865 -9.9865 -9.9450 -9.9450 -8.8777 -8.8777 -8.8009 -8.8009 -7.1746 -7.1746 -7.1028 -7.1028 -6.9204 -6.9204 -6.9157 -6.9157 -6.8017 -6.8017 -6.7295 -6.7295 -6.6721 -6.6721 -6.6714 -6.6714 -3.7016 -3.7016 -3.5376 -3.5376 -2.0690 -2.0690 -1.9662 -1.9662 -0.1895 -0.1895 -0.1775 -0.1775 0.1892 0.1892 0.2232 0.2232 0.4856 0.4856 0.5365 0.5365 0.7245 0.7245 0.8010 0.8010 1.1092 1.1092 1.2388 1.2388 2.1104 2.1104 2.1781 2.1781 2.3238 2.3238 2.4230 2.4230 2.5062 2.5062 2.6200 2.6200 2.6500 2.6500 2.7403 2.7403 2.7830 2.7830 2.8881 2.8881 2.9369 2.9369 2.9755 2.9755 3.0452 3.0452 3.1722 3.1722 3.3201 3.3201 3.4026 3.4026 3.4829 3.4829 3.5347 3.5347 3.6566 3.6566 3.6833 3.6833 3.8268 3.8268 3.9500 3.9500 4.0255 4.0255 4.1208 4.1208 4.1357 4.1357 4.2342 4.2342 4.4816 4.4816 4.5154 4.5154 4.5943 4.5943 4.7396 4.7396 5.2426 5.2426 5.3200 5.3200 5.5021 5.5021 5.6872 5.6872 7.7058 7.7058 7.7978 7.7978 8.0500 8.0500 8.1067 8.1067 8.1237 8.1237 8.2204 8.2204 8.6686 8.6686 8.7375 8.7375 8.8865 8.8865 8.9337 8.9337 9.3072 9.3072 9.3843 9.3843 9.4696 9.4696 9.5976 9.5976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1596 ( 17656 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1262 -22.1262 -22.1261 -22.1261 -22.1045 -22.1045 -22.1045 -22.1045 -9.9767 -9.9767 -9.9557 -9.9557 -8.8586 -8.8586 -8.8194 -8.8194 -7.1538 -7.1538 -7.1256 -7.1256 -6.9400 -6.9400 -6.9100 -6.9100 -6.7521 -6.7521 -6.7402 -6.7402 -6.6925 -6.6925 -6.6741 -6.6741 -3.6605 -3.6605 -3.5824 -3.5824 -2.0408 -2.0408 -1.9897 -1.9897 -0.1907 -0.1907 -0.1777 -0.1777 0.1605 0.1605 0.2917 0.2917 0.4789 0.4789 0.4938 0.4938 0.7492 0.7492 0.7613 0.7613 1.1734 1.1734 1.1953 1.1953 2.0962 2.0962 2.1972 2.1972 2.3111 2.3111 2.3751 2.3751 2.4979 2.4979 2.6370 2.6370 2.6600 2.6600 2.7254 2.7254 2.7792 2.7792 2.9227 2.9227 2.9906 2.9906 3.0365 3.0365 3.1068 3.1068 3.2075 3.2075 3.3288 3.3288 3.3496 3.3496 3.4549 3.4549 3.4942 3.4942 3.6166 3.6166 3.6591 3.6591 3.7594 3.7594 3.9935 3.9935 4.0100 4.0100 4.0774 4.0774 4.1871 4.1871 4.3240 4.3240 4.3555 4.3555 4.4997 4.4997 4.6013 4.6013 4.7252 4.7252 5.3069 5.3069 5.3187 5.3187 5.5364 5.5364 5.6806 5.6806 7.7398 7.7398 7.7939 7.7939 8.0603 8.0603 8.0908 8.0908 8.1304 8.1304 8.1971 8.1971 8.6680 8.6680 8.7193 8.7193 8.8985 8.8985 9.0059 9.0059 9.3320 9.3320 9.3556 9.3556 9.4342 9.4342 9.6354 9.6354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 17648 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1263 -22.1263 -22.1262 -22.1262 -22.1045 -22.1045 -22.1044 -22.1044 -9.9370 -9.9370 -9.9226 -9.9226 -8.8268 -8.8268 -8.7993 -8.7993 -7.2689 -7.2689 -7.1547 -7.1547 -6.9824 -6.9824 -6.9423 -6.9423 -6.8711 -6.8711 -6.7419 -6.7419 -6.7386 -6.7386 -6.6916 -6.6916 -3.5150 -3.5150 -3.4419 -3.4419 -1.9506 -1.9506 -1.9217 -1.9217 -0.0804 -0.0804 -0.0131 -0.0131 0.1905 0.1905 0.2506 0.2506 0.5938 0.5938 0.6281 0.6281 0.7741 0.7741 0.8969 0.8969 1.1764 1.1764 1.2010 1.2010 2.0959 2.0959 2.1634 2.1634 2.1915 2.1915 2.2297 2.2297 2.3801 2.3801 2.4619 2.4619 2.5639 2.5639 2.6186 2.6186 2.7388 2.7388 2.8084 2.8084 2.8881 2.8881 2.9346 2.9346 2.9864 2.9864 3.1936 3.1936 3.2384 3.2384 3.3750 3.3750 3.4581 3.4581 3.4957 3.4957 3.6232 3.6232 3.6896 3.6896 3.7385 3.7385 3.8652 3.8652 3.9850 3.9850 4.1635 4.1635 4.1814 4.1814 4.2953 4.2953 4.5453 4.5453 4.6177 4.6177 4.6589 4.6589 4.8242 4.8242 5.3904 5.3904 5.5283 5.5283 5.5857 5.5857 5.6708 5.6708 7.6519 7.6519 7.7130 7.7130 7.9112 7.9112 8.0249 8.0249 8.0765 8.0765 8.0987 8.0987 8.4714 8.4714 8.5019 8.5019 8.8583 8.8583 8.9476 8.9476 9.2192 9.2192 9.2405 9.2405 9.3639 9.3639 9.4717 9.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1596 ( 17648 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1263 -22.1263 -22.1262 -22.1262 -22.1045 -22.1045 -22.1045 -22.1045 -9.9335 -9.9335 -9.9262 -9.9262 -8.8202 -8.8202 -8.8060 -8.8060 -7.2441 -7.2441 -7.1920 -7.1920 -6.9779 -6.9779 -6.9530 -6.9530 -6.8177 -6.8177 -6.7684 -6.7684 -6.7390 -6.7390 -6.6995 -6.6995 -3.4948 -3.4948 -3.4619 -3.4619 -1.9425 -1.9425 -1.9286 -1.9286 -0.0554 -0.0554 -0.0501 -0.0501 0.1853 0.1853 0.2914 0.2914 0.5550 0.5550 0.6210 0.6210 0.8239 0.8239 0.8466 0.8466 1.1944 1.1944 1.1997 1.1997 2.0360 2.0360 2.1706 2.1706 2.2248 2.2248 2.3021 2.3021 2.3529 2.3529 2.4377 2.4377 2.5339 2.5339 2.6831 2.6831 2.7539 2.7539 2.7925 2.7925 2.9039 2.9039 2.9847 2.9847 3.0488 3.0488 3.1010 3.1010 3.2538 3.2538 3.3470 3.3470 3.3848 3.3848 3.4765 3.4765 3.6031 3.6031 3.6635 3.6635 3.7166 3.7166 3.8942 3.8942 4.0216 4.0216 4.0873 4.0873 4.2209 4.2209 4.4228 4.4228 4.5256 4.5256 4.6289 4.6289 4.6917 4.6917 4.7647 4.7647 5.3919 5.3919 5.5030 5.5030 5.6153 5.6153 5.6449 5.6449 7.6451 7.6451 7.7368 7.7368 7.9382 7.9382 7.9942 7.9942 8.0347 8.0347 8.1459 8.1459 8.4271 8.4271 8.5544 8.5544 8.8564 8.8564 8.9594 8.9594 9.0546 9.0546 9.2821 9.2821 9.3674 9.3674 9.5462 9.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.1596 ( 17656 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1262 -22.1262 -22.1261 -22.1261 -22.1045 -22.1045 -22.1045 -22.1045 -9.9764 -9.9764 -9.9559 -9.9559 -8.8578 -8.8578 -8.8202 -8.8202 -7.1613 -7.1613 -7.1171 -7.1171 -6.9333 -6.9333 -6.9128 -6.9128 -6.7815 -6.7815 -6.7160 -6.7160 -6.6877 -6.6877 -6.6785 -6.6785 -3.6641 -3.6641 -3.5784 -3.5784 -2.0415 -2.0415 -1.9900 -1.9900 -0.2018 -0.2018 -0.1780 -0.1780 0.1428 0.1428 0.3127 0.3127 0.4890 0.4890 0.5168 0.5168 0.7163 0.7163 0.7979 0.7979 1.1183 1.1183 1.2296 1.2296 2.0800 2.0800 2.2484 2.2484 2.2899 2.2899 2.3968 2.3968 2.4880 2.4880 2.6275 2.6275 2.6691 2.6691 2.7671 2.7671 2.8161 2.8161 2.8457 2.8457 2.9198 2.9198 3.0255 3.0255 3.1350 3.1350 3.1786 3.1786 3.2709 3.2709 3.3124 3.3124 3.3872 3.3872 3.4553 3.4553 3.6455 3.6455 3.7991 3.7991 3.8101 3.8101 3.9837 3.9837 4.0566 4.0566 4.0803 4.0803 4.2268 4.2268 4.3562 4.3562 4.4260 4.4260 4.4450 4.4450 4.6372 4.6372 4.6659 4.6659 5.2413 5.2413 5.3256 5.3256 5.5779 5.5779 5.6194 5.6194 7.7319 7.7319 7.7739 7.7739 8.0379 8.0379 8.1315 8.1315 8.1518 8.1518 8.1771 8.1771 8.7143 8.7143 8.7389 8.7389 8.9453 8.9453 8.9826 8.9826 9.2430 9.2430 9.2985 9.2985 9.3056 9.3056 9.6686 9.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.1596 ( 17648 PWs) bands (ev): -43.6621 -43.6621 -43.6621 -43.6621 -22.6228 -22.6228 -22.6228 -22.6228 -22.1263 -22.1263 -22.1262 -22.1262 -22.1045 -22.1045 -22.1045 -22.1045 -9.9334 -9.9334 -9.9263 -9.9263 -8.8198 -8.8198 -8.8065 -8.8065 -7.2471 -7.2471 -7.1882 -7.1882 -6.9699 -6.9699 -6.9580 -6.9580 -6.8349 -6.8349 -6.7616 -6.7616 -6.7204 -6.7204 -6.7115 -6.7115 -3.4983 -3.4983 -3.4582 -3.4582 -1.9433 -1.9433 -1.9285 -1.9285 -0.0945 -0.0945 -0.0283 -0.0283 0.1553 0.1553 0.3357 0.3357 0.5930 0.5930 0.6407 0.6407 0.7718 0.7718 0.8666 0.8666 1.1807 1.1807 1.2055 1.2055 2.0762 2.0762 2.1539 2.1539 2.1968 2.1968 2.2780 2.2780 2.3604 2.3604 2.4528 2.4528 2.5439 2.5439 2.6489 2.6489 2.7327 2.7327 2.7854 2.7854 2.9042 2.9042 2.9405 2.9405 3.0024 3.0024 3.1955 3.1955 3.2166 3.2166 3.3222 3.3222 3.3875 3.3875 3.5049 3.5049 3.5883 3.5883 3.6383 3.6383 3.7866 3.7866 4.0145 4.0145 4.0888 4.0888 4.1261 4.1261 4.1973 4.1973 4.3060 4.3060 4.5519 4.5519 4.5696 4.5696 4.6206 4.6206 4.8335 4.8335 5.3176 5.3176 5.5733 5.5733 5.6075 5.6075 5.6574 5.6574 7.6732 7.6732 7.7009 7.7009 7.9535 7.9535 7.9569 7.9569 8.0496 8.0496 8.1554 8.1554 8.4425 8.4425 8.5385 8.5385 8.9737 8.9737 8.9906 8.9906 9.0103 9.0103 9.2038 9.2038 9.2612 9.2612 9.5684 9.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3592 ev ! total energy = -672.70674682 Ry Harris-Foulkes estimate = -672.70674682 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -211.87957496 Ry hartree contribution = 170.94729838 Ry xc contribution = -158.82292973 Ry ewald contribution = -472.95154052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ScAgxPS3x2.save init_run : 7.55s CPU 8.16s WALL ( 1 calls) electrons : 262.39s CPU 275.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.21s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 223.18s CPU 227.89s WALL ( 12 calls) sum_band : 32.28s CPU 36.42s WALL ( 12 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.24s CPU 0.24s WALL ( 12 calls) newd : 6.89s CPU 11.22s WALL ( 12 calls) mix_rho : 0.18s CPU 0.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.08s WALL ( 300 calls) cegterg : 207.49s CPU 212.09s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.54s CPU 3.55s WALL ( 144 calls) addusdens : 5.95s CPU 9.93s WALL ( 12 calls) Called by *egterg: h_psi : 119.54s CPU 120.58s WALL ( 790 calls) s_psi : 22.69s CPU 22.58s WALL ( 790 calls) g_psi : 0.31s CPU 0.30s WALL ( 634 calls) cdiaghg : 40.97s CPU 41.61s WALL ( 766 calls) cegterg:over : 11.03s CPU 10.99s WALL ( 634 calls) cegterg:upda : 10.41s CPU 10.43s WALL ( 634 calls) cegterg:last : 3.20s CPU 3.21s WALL ( 144 calls) cdiaghg:chol : 2.61s CPU 2.71s WALL ( 766 calls) cdiaghg:inve : 2.08s CPU 2.17s WALL ( 766 calls) cdiaghg:para : 3.88s CPU 3.86s WALL ( 1532 calls) Called by h_psi: h_psi:vloc : 82.03s CPU 82.70s WALL ( 790 calls) h_psi:vnl : 36.85s CPU 37.19s WALL ( 790 calls) add_vuspsi : 19.08s CPU 19.40s WALL ( 790 calls) General routines calbec : 23.72s CPU 23.72s WALL ( 934 calls) fft : 1.17s CPU 1.19s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 88.42s CPU 89.25s WALL ( 320420 calls) interpolate : 0.20s CPU 0.20s WALL ( 96 calls) Parallel routines fft_scatter : 26.80s CPU 26.04s WALL ( 320882 calls) PWSCF : 4m38.02s CPU 4m54.43s WALL This run was terminated on: 19:18:37 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=