Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:38 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 31 20 5 1493 784 119 Max 32 21 6 1500 805 128 Sum 1147 745 211 53921 28677 4477 bravais-lattice index = 14 lattice parameter (alat) = 7.7479 a.u. unit-cell volume = 697.6127 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.747877 celldm(2)= 1.000000 celldm(3)= 1.731951 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 1.731951 ) 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 0.577383 ) PseudoPot. # 1 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1443459), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2886917), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1443459), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2886917), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1443459), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2886917), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1443459), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2886917), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1443459), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2886917), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1443459), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2886917), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1443459), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2886917), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1443459), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2886917), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1443459), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2886917), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1443459), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2886917), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1443459), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1443459), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1443459), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1443459), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1443459), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 53921 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 28677 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 216, 52) NL pseudopotentials 0.28 Mb ( 108, 170) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1500) G-vector shells 0.01 Mb ( 703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 216, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.98525, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.5 secs total energy = -395.15076077 Ry Harris-Foulkes estimate = -395.23565660 Ry estimated scf accuracy < 0.15148670 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.7 total cpu time spent up to now is 15.3 secs total energy = -395.18011191 Ry Harris-Foulkes estimate = -395.21729257 Ry estimated scf accuracy < 0.06671217 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 3.9 total cpu time spent up to now is 19.1 secs total energy = -395.19343724 Ry Harris-Foulkes estimate = -395.20417629 Ry estimated scf accuracy < 0.02532586 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-05, avg # of iterations = 2.7 total cpu time spent up to now is 22.4 secs total energy = -395.19901944 Ry Harris-Foulkes estimate = -395.19921830 Ry estimated scf accuracy < 0.00122753 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 5.9 total cpu time spent up to now is 27.4 secs total energy = -395.19921723 Ry Harris-Foulkes estimate = -395.19926161 Ry estimated scf accuracy < 0.00012431 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.2 total cpu time spent up to now is 30.7 secs total energy = -395.19922825 Ry Harris-Foulkes estimate = -395.19923542 Ry estimated scf accuracy < 0.00002091 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 3.1 total cpu time spent up to now is 34.0 secs total energy = -395.19923172 Ry Harris-Foulkes estimate = -395.19923171 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 38.5 secs total energy = -395.19923198 Ry Harris-Foulkes estimate = -395.19923198 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 2.1 total cpu time spent up to now is 41.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3599 PWs) bands (ev): -26.5727 -26.5727 -9.4013 -9.4013 -8.3339 -8.3339 -8.1807 -8.1807 -3.1208 -3.1208 -1.7847 -1.7847 1.0143 1.0143 1.0466 1.0466 1.1470 1.1470 1.1557 1.1557 1.4176 1.4176 1.4484 1.4484 1.5074 1.5074 1.6268 1.6268 1.7059 1.7059 1.7238 1.7238 3.3323 3.3323 7.0999 7.0999 7.1225 7.1225 8.2227 8.2227 8.3521 8.3521 8.3838 8.3838 9.2396 9.2396 9.7890 9.7890 10.5857 10.5857 11.3951 11.3953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1443 ( 3575 PWs) bands (ev): -26.5727 -26.5727 -9.4021 -9.4021 -8.3360 -8.3360 -8.1807 -8.1807 -2.9892 -2.9892 -1.9669 -1.9669 1.0111 1.0111 1.0499 1.0499 1.1235 1.1235 1.1590 1.1590 1.3577 1.3577 1.4226 1.4226 1.5101 1.5101 1.6341 1.6341 1.7006 1.7006 1.7030 1.7030 3.8144 3.8144 7.2218 7.2218 7.2287 7.2287 7.2533 7.2533 8.0886 8.0886 8.1215 8.1215 9.2262 9.2262 10.4703 10.4703 11.0735 11.0735 11.5026 11.5039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2887 ( 3568 PWs) bands (ev): -26.5727 -26.5727 -9.4029 -9.4029 -8.3382 -8.3382 -8.1807 -8.1807 -2.7876 -2.7876 -2.2181 -2.2181 1.0082 1.0082 1.0527 1.0527 1.0944 1.0944 1.1614 1.1614 1.3008 1.3008 1.4255 1.4255 1.5126 1.5126 1.6386 1.6386 1.6878 1.6878 1.7000 1.7000 4.4284 4.4284 6.3620 6.3620 7.5097 7.5097 7.5459 7.5459 7.6956 7.6956 7.7160 7.7160 9.2250 9.2250 10.5221 10.5221 11.4294 11.4294 11.4522 11.4522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3567 PWs) bands (ev): -26.5698 -26.5698 -9.4110 -9.4110 -8.3382 -8.3382 -8.2110 -8.2110 -2.9819 -2.9819 -1.7515 -1.7515 1.0232 1.0232 1.0604 1.0604 1.1293 1.1293 1.1769 1.1769 1.4135 1.4135 1.4469 1.4469 1.5327 1.5327 1.6387 1.6387 1.6739 1.6739 1.7266 1.7266 3.5387 3.5387 6.1587 6.1587 6.9509 6.9509 7.2271 7.2271 7.9593 7.9593 8.0515 8.0515 10.0183 10.0183 10.1695 10.1695 11.1590 11.1590 11.8039 11.8044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1443 ( 3562 PWs) bands (ev): -26.5698 -26.5698 -9.4116 -9.4116 -8.3401 -8.3401 -8.2109 -8.2109 -2.8636 -2.8636 -1.9097 -1.9097 1.0210 1.0210 1.0604 1.0604 1.1121 1.1121 1.1758 1.1758 1.3666 1.3666 1.4370 1.4370 1.5248 1.5248 1.6419 1.6419 1.6706 1.6706 1.7094 1.7094 3.9487 3.9487 6.2220 6.2220 6.8976 6.8976 7.1410 7.1410 7.5728 7.5728 7.7038 7.7038 9.8317 9.8317 10.9183 10.9183 11.3732 11.3733 11.5953 11.5954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2887 ( 3556 PWs) bands (ev): -26.5698 -26.5698 -9.4123 -9.4123 -8.3419 -8.3419 -8.2108 -8.2108 -2.6985 -2.6985 -2.1105 -2.1105 1.0191 1.0191 1.0557 1.0557 1.0954 1.0954 1.1763 1.1763 1.3248 1.3248 1.4359 1.4359 1.5209 1.5209 1.6383 1.6383 1.6736 1.6736 1.6967 1.6967 4.4232 4.4232 6.1194 6.1194 6.7191 6.7191 7.1196 7.1196 7.1659 7.1659 7.7412 7.7412 10.0036 10.0036 10.9584 10.9584 11.6470 11.6470 11.9316 11.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3588 PWs) bands (ev): -26.5630 -26.5630 -9.4382 -9.4382 -8.3627 -8.3627 -8.2618 -8.2618 -2.6095 -2.6095 -1.6755 -1.6755 1.0519 1.0519 1.0976 1.0976 1.1221 1.1221 1.2079 1.2079 1.4153 1.4153 1.4652 1.4652 1.5412 1.5412 1.5998 1.5998 1.6797 1.6797 1.7698 1.7698 4.0392 4.0392 4.6945 4.6945 5.8545 5.8545 6.5820 6.5820 7.3642 7.3642 7.5036 7.5036 9.8611 9.8611 10.8513 10.8513 11.7783 11.7783 12.0295 12.0295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1443 ( 3554 PWs) bands (ev): -26.5630 -26.5630 -9.4384 -9.4384 -8.3635 -8.3635 -8.2619 -8.2619 -2.5201 -2.5201 -1.7872 -1.7872 1.0418 1.0418 1.0922 1.0922 1.1171 1.1171 1.2054 1.2054 1.3905 1.3905 1.4644 1.4644 1.5401 1.5401 1.6140 1.6140 1.6814 1.6814 1.7454 1.7454 4.2035 4.2035 4.9124 4.9124 5.7711 5.7711 6.6296 6.6296 7.0269 7.0269 7.3893 7.3893 9.8391 9.8391 10.7833 10.7833 11.6067 11.6067 12.8002 12.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2887 ( 3544 PWs) bands (ev): -26.5630 -26.5630 -9.4387 -9.4387 -8.3641 -8.3641 -8.2621 -8.2621 -2.4567 -2.4567 -1.8491 -1.8491 1.0368 1.0368 1.0834 1.0834 1.1177 1.1177 1.2057 1.2057 1.3793 1.3793 1.4613 1.4613 1.5340 1.5340 1.6143 1.6143 1.6745 1.6745 1.7213 1.7213 4.2781 4.2781 4.7248 4.7248 6.2412 6.2412 6.4946 6.4946 6.9296 6.9296 7.6103 7.6103 10.0793 10.0793 10.7393 10.7393 11.3588 11.3588 11.5975 11.5975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3560 PWs) bands (ev): -26.5562 -26.5562 -9.4705 -9.4705 -8.4114 -8.4114 -8.2773 -8.2773 -2.1414 -2.1414 -1.6304 -1.6304 1.1005 1.1005 1.1213 1.1213 1.1675 1.1675 1.2567 1.2567 1.4408 1.4408 1.4870 1.4870 1.5186 1.5186 1.5729 1.5729 1.6980 1.6980 1.8508 1.8508 3.4442 3.4442 4.2625 4.2625 5.3511 5.3511 6.2351 6.2351 6.7096 6.7096 7.1022 7.1022 9.4118 9.4118 11.2836 11.2836 11.6374 11.6374 12.5106 12.5106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1443 ( 3558 PWs) bands (ev): -26.5562 -26.5562 -9.4705 -9.4705 -8.4113 -8.4113 -8.2775 -8.2775 -2.0967 -2.0967 -1.6843 -1.6843 1.0737 1.0737 1.1214 1.1214 1.1697 1.1697 1.2549 1.2549 1.4291 1.4291 1.4885 1.4885 1.5231 1.5231 1.5822 1.5822 1.7045 1.7045 1.8388 1.8388 3.5671 3.5671 4.2114 4.2114 5.4019 5.4019 6.1505 6.1505 6.6605 6.6605 7.2052 7.2052 9.4899 9.4899 11.0554 11.0554 11.4921 11.4921 12.2152 12.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2887 ( 3552 PWs) bands (ev): -26.5562 -26.5562 -9.4705 -9.4705 -8.4111 -8.4111 -8.2778 -8.2778 -2.1628 -2.1628 -1.5902 -1.5902 1.0661 1.0661 1.1231 1.1231 1.1687 1.1687 1.2566 1.2566 1.4331 1.4331 1.4873 1.4873 1.5172 1.5172 1.5866 1.5866 1.7052 1.7052 1.8283 1.8283 3.4951 3.4951 3.9198 3.9198 5.7363 5.7363 6.0141 6.0141 7.2131 7.2131 7.4439 7.4439 9.7285 9.7285 10.4604 10.4604 10.7514 10.7514 11.3143 11.3143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3562 PWs) bands (ev): -26.5534 -26.5534 -9.4854 -9.4854 -8.4346 -8.4346 -8.2776 -8.2776 -1.8469 -1.8469 -1.6849 -1.6849 1.1115 1.1115 1.1341 1.1341 1.2068 1.2068 1.3187 1.3187 1.4568 1.4568 1.4645 1.4645 1.5437 1.5437 1.5991 1.5991 1.7466 1.7466 1.8148 1.8148 2.9134 2.9134 4.0356 4.0356 5.7324 5.7324 6.0974 6.0974 6.2283 6.2283 6.9605 6.9605 9.2472 9.2472 11.2675 11.2675 11.4615 11.4615 13.1389 13.1389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1443 ( 3552 PWs) bands (ev): -26.5534 -26.5534 -9.4853 -9.4853 -8.4343 -8.4343 -8.2778 -8.2778 -1.9545 -1.9545 -1.5646 -1.5646 1.1073 1.1073 1.1260 1.1260 1.1993 1.1993 1.3232 1.3232 1.4485 1.4485 1.4706 1.4706 1.5370 1.5370 1.6104 1.6104 1.7575 1.7575 1.8087 1.8087 3.0140 3.0140 3.7624 3.7624 5.6828 5.6828 5.9477 5.9477 6.7517 6.7517 7.1824 7.1824 9.3791 9.3791 10.8346 10.8346 11.0029 11.0029 11.9501 11.9501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2887 ( 3608 PWs) bands (ev): -26.5534 -26.5534 -9.4852 -9.4852 -8.4340 -8.4340 -8.2780 -8.2780 -2.0178 -2.0178 -1.4881 -1.4881 1.0938 1.0938 1.1254 1.1254 1.1933 1.1933 1.3271 1.3271 1.4422 1.4422 1.4754 1.4754 1.5310 1.5310 1.6196 1.6196 1.7710 1.7710 1.8000 1.8000 3.1665 3.1665 3.4898 3.4898 5.6336 5.6336 5.8369 5.8369 7.3239 7.3239 7.3835 7.3835 9.5095 9.5095 10.1944 10.1944 10.8907 10.8907 11.2045 11.2045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3573 PWs) bands (ev): -26.5650 -26.5650 -9.4294 -9.4294 -8.3505 -8.3505 -8.2535 -8.2535 -2.7260 -2.7260 -1.6958 -1.6958 1.0394 1.0394 1.0854 1.0854 1.1229 1.1229 1.1998 1.1998 1.4144 1.4144 1.4577 1.4577 1.5420 1.5420 1.6186 1.6186 1.6718 1.6718 1.7510 1.7510 3.8933 3.8933 5.1824 5.1824 6.1426 6.1426 6.5573 6.5573 7.2409 7.2409 7.9012 7.9012 10.3599 10.3599 10.7451 10.7451 11.5014 11.5014 11.8280 11.8281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1443 ( 3556 PWs) bands (ev): -26.5650 -26.5650 -9.4298 -9.4298 -8.3516 -8.3516 -8.2535 -8.2535 -2.6419 -2.6419 -1.7980 -1.7980 1.0394 1.0394 1.0770 1.0770 1.1148 1.1148 1.1990 1.1990 1.3876 1.3876 1.4556 1.4556 1.5365 1.5365 1.6247 1.6247 1.6659 1.6659 1.7262 1.7262 4.1229 4.1229 5.1990 5.1990 6.1204 6.1204 6.5947 6.5947 7.2889 7.2889 7.5985 7.5985 10.4662 10.4662 10.7794 10.7794 11.2889 11.2889 11.6885 11.6885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2887 ( 3540 PWs) bands (ev): -26.5650 -26.5650 -9.4302 -9.4302 -8.3527 -8.3527 -8.2535 -8.2535 -2.5310 -2.5310 -1.9275 -1.9275 1.0388 1.0388 1.0635 1.0635 1.1098 1.1098 1.1984 1.1984 1.3633 1.3633 1.4546 1.4546 1.5333 1.5333 1.6301 1.6301 1.6583 1.6583 1.7109 1.7109 4.3722 4.3722 5.1122 5.1122 6.4931 6.4931 6.6533 6.6533 6.8320 6.8320 7.4167 7.4167 10.4872 10.4872 10.9994 10.9994 11.6713 11.6713 11.7001 11.7001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3547 PWs) bands (ev): -26.5582 -26.5582 -9.4591 -9.4591 -8.3860 -8.3860 -8.2874 -8.2874 -2.3029 -2.3029 -1.6276 -1.6276 1.0805 1.0805 1.1135 1.1135 1.1386 1.1386 1.2444 1.2444 1.4335 1.4335 1.4847 1.4847 1.5153 1.5153 1.5860 1.5860 1.6882 1.6882 1.8319 1.8319 4.0185 4.0185 4.2725 4.2725 5.3112 5.3112 5.9290 5.9290 6.7313 6.7313 7.3511 7.3511 10.3143 10.3143 11.1089 11.1089 11.9656 11.9656 12.3403 12.3403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1443 ( 3553 PWs) bands (ev): -26.5582 -26.5582 -9.4592 -9.4592 -8.3861 -8.3861 -8.2877 -8.2877 -2.2531 -2.2531 -1.6853 -1.6853 1.0701 1.0701 1.1068 1.1068 1.1404 1.1404 1.2409 1.2409 1.4199 1.4199 1.4840 1.4840 1.5222 1.5222 1.5947 1.5947 1.6888 1.6888 1.8133 1.8133 3.9840 3.9840 4.3708 4.3708 5.4551 5.4551 5.9338 5.9338 6.7842 6.7842 7.1498 7.1498 10.4053 10.4053 10.8147 10.8147 11.5904 11.5904 12.5731 12.5731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2887 ( 3566 PWs) bands (ev): -26.5582 -26.5582 -9.4592 -9.4592 -8.3861 -8.3861 -8.2880 -8.2880 -2.2481 -2.2481 -1.6783 -1.6783 1.0671 1.0671 1.1039 1.1039 1.1389 1.1389 1.2395 1.2395 1.4170 1.4170 1.4828 1.4828 1.5210 1.5210 1.5992 1.5992 1.6844 1.6844 1.7923 1.7923 3.9253 3.9253 4.1626 4.1626 5.8570 5.8570 6.0262 6.0262 7.0106 7.0106 7.0664 7.0664 10.2777 10.2777 10.6642 10.6642 11.3845 11.3845 11.6983 11.6983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3557 PWs) bands (ev): -26.5534 -26.5534 -9.4825 -9.4825 -8.4228 -8.4228 -8.2943 -8.2943 -1.8998 -1.8998 -1.6328 -1.6328 1.1131 1.1131 1.1352 1.1352 1.1780 1.1780 1.3174 1.3174 1.4446 1.4446 1.4834 1.4834 1.5360 1.5360 1.6036 1.6036 1.7157 1.7157 1.8699 1.8699 3.1505 3.1505 4.0050 4.0050 5.4531 5.4531 5.6871 5.6871 6.3924 6.3924 6.8542 6.8542 10.1017 10.1017 11.4271 11.4271 11.6171 11.6171 12.8429 12.8429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1443 ( 3559 PWs) bands (ev): -26.5534 -26.5534 -9.4824 -9.4824 -8.4226 -8.4226 -8.2945 -8.2945 -1.9164 -1.9164 -1.6183 -1.6183 1.1035 1.1035 1.1316 1.1316 1.1792 1.1792 1.3115 1.3115 1.4432 1.4432 1.4837 1.4837 1.5314 1.5314 1.6127 1.6127 1.7204 1.7204 1.8595 1.8595 3.2898 3.2898 3.8297 3.8297 5.4946 5.4946 5.6624 5.6624 6.6177 6.6177 6.8222 6.8222 10.0944 10.0944 11.1228 11.1228 11.6478 11.6478 11.9315 11.9315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2887 ( 3552 PWs) bands (ev): -26.5534 -26.5534 -9.4823 -9.4823 -8.4222 -8.4222 -8.2947 -8.2947 -1.9946 -1.9946 -1.5250 -1.5250 1.1021 1.1021 1.1303 1.1303 1.1771 1.1771 1.3085 1.3085 1.4458 1.4458 1.4826 1.4826 1.5281 1.5281 1.6172 1.6172 1.7225 1.7225 1.8676 1.8676 3.2766 3.2766 3.6622 3.6622 5.4629 5.4629 5.7710 5.7710 6.8112 6.8112 7.1495 7.1495 9.8914 9.8914 10.9404 10.9404 10.9465 10.9465 11.6158 11.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3524 PWs) bands (ev): -26.5534 -26.5534 -9.4795 -9.4795 -8.4069 -8.4069 -8.3152 -8.3152 -1.9371 -1.9371 -1.5960 -1.5960 1.1220 1.1220 1.1281 1.1281 1.1530 1.1530 1.3159 1.3159 1.4577 1.4577 1.4795 1.4795 1.5250 1.5250 1.6041 1.6041 1.7050 1.7050 1.9074 1.9074 3.5571 3.5571 3.8928 3.8928 4.8644 4.8644 5.6785 5.6785 6.3648 6.3648 6.8918 6.8918 11.1870 11.1870 11.4659 11.4659 12.0190 12.0190 12.0280 12.0280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1443 ( 3557 PWs) bands (ev): -26.5534 -26.5534 -9.4795 -9.4795 -8.4066 -8.4066 -8.3154 -8.3154 -1.9530 -1.9530 -1.5802 -1.5802 1.1175 1.1175 1.1325 1.1325 1.1530 1.1530 1.3081 1.3081 1.4592 1.4592 1.4775 1.4775 1.5250 1.5250 1.6063 1.6063 1.7054 1.7054 1.9034 1.9034 3.4971 3.4971 3.8645 3.8645 5.0061 5.0061 5.7741 5.7741 6.3914 6.3914 6.8763 6.8763 10.6877 10.6877 11.0501 11.0501 11.9436 11.9436 12.5745 12.5745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2887 ( 3562 PWs) bands (ev): -26.5534 -26.5534 -9.4794 -9.4794 -8.4063 -8.4063 -8.3156 -8.3156 -1.9676 -1.9676 -1.5656 -1.5656 1.1136 1.1136 1.1366 1.1366 1.1527 1.1527 1.3009 1.3009 1.4607 1.4607 1.4758 1.4758 1.5248 1.5248 1.6086 1.6086 1.7053 1.7053 1.9001 1.9001 3.4503 3.4503 3.8325 3.8325 5.1185 5.1185 6.0577 6.0577 6.1898 6.1898 6.9370 6.9370 10.4835 10.4835 10.5042 10.5042 12.1559 12.1559 12.6854 12.6854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3576 PWs) bands (ev): -26.5514 -26.5514 -9.4878 -9.4878 -8.4167 -8.4167 -8.3255 -8.3255 -1.7212 -1.7212 -1.6317 -1.6317 1.1278 1.1278 1.1438 1.1438 1.1673 1.1673 1.3543 1.3543 1.4414 1.4414 1.5040 1.5040 1.5342 1.5342 1.6202 1.6202 1.7759 1.7759 1.9089 1.9089 3.3064 3.3064 3.6709 3.6709 4.4868 4.4868 6.0296 6.0296 6.3347 6.3347 6.4770 6.4770 11.4148 11.4148 11.6383 11.6383 11.7158 11.7158 12.0446 12.0446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1443 ( 3556 PWs) bands (ev): -26.5514 -26.5514 -9.4876 -9.4876 -8.4164 -8.4164 -8.3256 -8.3256 -1.7613 -1.7613 -1.5989 -1.5989 1.1308 1.1308 1.1437 1.1437 1.1697 1.1697 1.3479 1.3479 1.4423 1.4423 1.5033 1.5033 1.5304 1.5304 1.6188 1.6188 1.7692 1.7692 1.9088 1.9088 3.3445 3.3445 3.6213 3.6213 4.6257 4.6257 6.0087 6.0087 6.2466 6.2466 6.5633 6.5633 10.7470 10.7470 11.1623 11.1623 12.2908 12.2909 12.4308 12.4308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2887 ( 3554 PWs) bands (ev): -26.5514 -26.5514 -9.4876 -9.4876 -8.4160 -8.4160 -8.3257 -8.3257 -1.7894 -1.7894 -1.5780 -1.5780 1.1335 1.1335 1.1442 1.1442 1.1713 1.1713 1.3412 1.3412 1.4436 1.4436 1.5027 1.5027 1.5265 1.5265 1.6177 1.6177 1.7627 1.7627 1.9083 1.9083 3.3846 3.3846 3.5763 3.5763 4.8023 4.8023 5.8225 5.8225 6.2305 6.2305 6.7275 6.7275 10.3752 10.3752 10.7870 10.7870 12.3168 12.3168 12.7914 12.7914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1443 ( 3562 PWs) bands (ev): -26.5698 -26.5698 -9.4116 -9.4116 -8.3400 -8.3400 -8.2109 -8.2109 -2.8693 -2.8693 -1.9000 -1.9000 1.0213 1.0213 1.0596 1.0596 1.1138 1.1138 1.1766 1.1766 1.3702 1.3702 1.4350 1.4350 1.5216 1.5216 1.6355 1.6355 1.6763 1.6763 1.7062 1.7062 3.9298 3.9298 6.2423 6.2423 6.8097 6.8097 6.9416 6.9416 7.6706 7.6706 8.0781 8.0781 10.1258 10.1258 10.6872 10.6872 10.8705 10.8705 11.8028 11.8028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1443 ( 3554 PWs) bands (ev): -26.5630 -26.5630 -9.4384 -9.4384 -8.3633 -8.3633 -8.2620 -8.2620 -2.5617 -2.5617 -1.7214 -1.7214 1.0515 1.0515 1.0884 1.0884 1.1208 1.1208 1.2082 1.2082 1.4039 1.4039 1.4607 1.4607 1.5321 1.5321 1.6005 1.6005 1.6745 1.6745 1.7391 1.7391 4.1063 4.1063 4.6296 4.6296 6.0095 6.0095 6.4648 6.4648 7.5832 7.5832 7.7152 7.7152 10.0986 10.0986 10.5739 10.5739 10.8540 10.8540 12.0687 12.0687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1443 ( 3558 PWs) bands (ev): -26.5562 -26.5562 -9.4705 -9.4705 -8.4112 -8.4112 -8.2776 -8.2776 -2.1960 -2.1960 -1.5479 -1.5479 1.0958 1.0958 1.1215 1.1215 1.1663 1.1663 1.2587 1.2587 1.4478 1.4478 1.4830 1.4830 1.5119 1.5119 1.5770 1.5770 1.6982 1.6982 1.8404 1.8404 3.3679 3.3679 3.9707 3.9707 5.6803 5.6803 6.0741 6.0741 7.2912 7.2912 7.3675 7.3675 9.5576 9.5576 10.4979 10.4979 10.8523 10.8523 11.8229 11.8229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1443 ( 3553 PWs) bands (ev): -26.5582 -26.5582 -9.4592 -9.4592 -8.3860 -8.3860 -8.2877 -8.2877 -2.2981 -2.2981 -1.6202 -1.6202 1.0831 1.0831 1.1062 1.1062 1.1370 1.1370 1.2431 1.2431 1.4293 1.4293 1.4834 1.4834 1.5148 1.5148 1.5898 1.5898 1.6847 1.6847 1.8090 1.8090 3.9166 3.9166 4.1332 4.1332 5.7216 5.7216 5.8689 5.8689 6.9509 6.9509 7.4343 7.4343 10.1481 10.1481 10.9256 10.9256 11.4310 11.4310 11.9461 11.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1443 ( 3559 PWs) bands (ev): -26.5534 -26.5534 -9.4824 -9.4824 -8.4225 -8.4225 -8.2945 -8.2945 -1.9837 -1.9837 -1.5339 -1.5339 1.1178 1.1178 1.1284 1.1284 1.1760 1.1760 1.3136 1.3136 1.4480 1.4480 1.4813 1.4813 1.5324 1.5324 1.6089 1.6089 1.7181 1.7181 1.8781 1.8781 3.1301 3.1301 3.8151 3.8151 5.4703 5.4703 5.7850 5.7850 6.6399 6.6399 7.0735 7.0735 9.9806 9.9806 10.9315 10.9315 11.3916 11.3916 11.8645 11.8645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8167 ev ! total energy = -395.19923198 Ry Harris-Foulkes estimate = -395.19923198 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -187.49542672 Ry hartree contribution = 133.46069104 Ry xc contribution = -121.63027832 Ry ewald contribution = -219.53421799 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrxZnPx2.save init_run : 1.34s CPU 1.42s WALL ( 1 calls) electrons : 36.67s CPU 37.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.09s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 30.25s CPU 30.81s WALL ( 10 calls) sum_band : 5.52s CPU 5.64s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.90s CPU 0.92s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 735 calls) cegterg : 28.48s CPU 28.88s WALL ( 350 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.83s WALL ( 350 calls) addusdens : 0.58s CPU 0.58s WALL ( 10 calls) Called by *egterg: h_psi : 16.78s CPU 17.08s WALL ( 1627 calls) s_psi : 1.66s CPU 1.59s WALL ( 1627 calls) g_psi : 0.04s CPU 0.04s WALL ( 1242 calls) cdiaghg : 8.58s CPU 8.72s WALL ( 1557 calls) cegterg:over : 0.85s CPU 0.81s WALL ( 1242 calls) cegterg:upda : 0.57s CPU 0.69s WALL ( 1242 calls) cegterg:last : 0.28s CPU 0.25s WALL ( 350 calls) cdiaghg:chol : 0.48s CPU 0.50s WALL ( 1557 calls) cdiaghg:inve : 0.29s CPU 0.31s WALL ( 1557 calls) cdiaghg:para : 0.47s CPU 0.50s WALL ( 3114 calls) Called by h_psi: h_psi:vloc : 13.25s CPU 13.55s WALL ( 1627 calls) h_psi:vnl : 3.47s CPU 3.49s WALL ( 1627 calls) add_vuspsi : 1.80s CPU 1.84s WALL ( 1627 calls) General routines calbec : 2.17s CPU 2.14s WALL ( 1977 calls) fft : 0.09s CPU 0.07s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 14.68s CPU 15.02s WALL ( 233828 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 5.71s CPU 5.90s WALL ( 234212 calls) PWSCF : 41.91s CPU 44.12s WALL This run was terminated on: 21: 4:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=