Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:27 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 25 7 2223 973 144 Max 44 26 9 2230 994 149 Sum 3115 1813 511 160223 70799 10513 bravais-lattice index = 14 lattice parameter (alat) = 11.8656 a.u. unit-cell volume = 1628.7937 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.865589 celldm(2)= 1.000000 celldm(3)= 1.125816 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 1.125816 ) 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 0.888244 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2220611), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4441222), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2220611), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4441222), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2220611), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4441222), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2220611), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4441222), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2220611), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4441222), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2220611), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2220611), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2220611), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2220611), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 160223 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 70799 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 254, 100) NL pseudopotentials 0.56 Mb ( 127, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2230) G-vector shells 0.01 Mb ( 1088) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 254, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.88 Mb ( 288, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.92423, renormalised to 84.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 63.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 21.6 secs total energy = -484.46980661 Ry Harris-Foulkes estimate = -487.94634498 Ry estimated scf accuracy < 4.43186472 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.2 total cpu time spent up to now is 35.9 secs total energy = -484.64895354 Ry Harris-Foulkes estimate = -489.60434808 Ry estimated scf accuracy < 12.37773044 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.6 secs total energy = -486.99650273 Ry Harris-Foulkes estimate = -487.04112256 Ry estimated scf accuracy < 0.12704991 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 7.5 total cpu time spent up to now is 61.5 secs total energy = -487.00614353 Ry Harris-Foulkes estimate = -487.01549746 Ry estimated scf accuracy < 0.02427333 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 6.4 total cpu time spent up to now is 76.3 secs total energy = -487.01153805 Ry Harris-Foulkes estimate = -487.01249984 Ry estimated scf accuracy < 0.00210534 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 8.1 total cpu time spent up to now is 91.5 secs total energy = -487.01170292 Ry Harris-Foulkes estimate = -487.01187424 Ry estimated scf accuracy < 0.00032121 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 101.5 secs total energy = -487.01177501 Ry Harris-Foulkes estimate = -487.01177774 Ry estimated scf accuracy < 0.00000649 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 4.0 total cpu time spent up to now is 115.1 secs total energy = -487.01178099 Ry Harris-Foulkes estimate = -487.01178090 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 3.2 total cpu time spent up to now is 126.0 secs total energy = -487.01178111 Ry Harris-Foulkes estimate = -487.01178111 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 3.8 total cpu time spent up to now is 136.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8819 PWs) bands (ev): -24.4882 -24.4882 -24.4690 -24.4690 -24.1386 -24.1386 -24.0316 -24.0316 -14.7456 -14.7456 -14.7250 -14.7250 -12.8592 -12.8592 -12.8441 -12.8441 -12.8039 -12.8039 -12.7879 -12.7879 -8.2110 -8.2110 -8.1675 -8.1675 -7.9642 -7.9642 -7.9550 -7.9550 -7.9242 -7.9242 -7.9182 -7.9182 -7.8980 -7.8980 -7.7453 -7.7453 -7.6139 -7.6139 -7.5864 -7.5864 -7.4495 -7.4495 -7.3242 -7.3242 -4.6265 -4.6265 -4.2849 -4.2849 -0.4597 -0.4597 -0.1150 -0.1150 -0.0955 -0.0955 -0.0454 -0.0454 0.2330 0.2330 0.6863 0.6863 2.1510 2.1510 2.1556 2.1556 2.2000 2.2000 2.2055 2.2055 2.7739 2.7739 2.7876 2.7876 2.9754 2.9754 3.0140 3.0140 3.0315 3.0315 3.1408 3.1408 3.3206 3.3206 3.5991 3.5991 7.9830 7.9830 8.1254 8.1254 9.2000 9.2000 9.2435 9.2435 9.4107 9.4108 9.6224 9.6224 10.3843 10.3843 11.3468 11.3468 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8867 PWs) bands (ev): -24.4881 -24.4881 -24.4691 -24.4691 -24.1359 -24.1359 -24.0345 -24.0345 -14.7580 -14.7580 -14.7142 -14.7142 -12.8570 -12.8570 -12.8461 -12.8461 -12.8016 -12.8016 -12.7901 -12.7901 -8.2122 -8.2122 -8.1636 -8.1636 -7.9688 -7.9688 -7.9288 -7.9288 -7.9261 -7.9261 -7.8977 -7.8977 -7.8856 -7.8856 -7.7401 -7.7401 -7.6042 -7.6042 -7.5832 -7.5832 -7.4496 -7.4496 -7.3950 -7.3950 -4.5784 -4.5784 -4.3339 -4.3339 -0.4635 -0.4635 -0.1394 -0.1394 -0.0687 -0.0687 -0.0615 -0.0615 0.1992 0.1992 0.6367 0.6367 2.1366 2.1366 2.1410 2.1410 2.2172 2.2172 2.2232 2.2232 2.7964 2.7964 2.8106 2.8106 2.9968 2.9968 3.0138 3.0138 3.0470 3.0470 3.1140 3.1140 3.3524 3.3524 3.6774 3.6774 7.9578 7.9578 8.0984 8.0984 8.5593 8.5593 9.3283 9.3283 9.5752 9.5752 9.8939 9.8939 10.4949 10.4949 11.3166 11.3167 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4441 ( 8790 PWs) bands (ev): -24.4879 -24.4879 -24.4691 -24.4691 -24.1330 -24.1330 -24.0374 -24.0374 -14.7660 -14.7660 -14.7078 -14.7078 -12.8531 -12.8531 -12.8498 -12.8498 -12.7972 -12.7972 -12.7943 -12.7943 -8.2124 -8.2124 -8.1599 -8.1599 -7.9670 -7.9670 -7.9331 -7.9331 -7.9156 -7.9156 -7.8976 -7.8976 -7.8316 -7.8316 -7.7341 -7.7341 -7.5800 -7.5800 -7.5634 -7.5634 -7.5069 -7.5069 -7.4495 -7.4495 -4.4749 -4.4749 -4.4391 -4.4391 -0.4742 -0.4742 -0.1242 -0.1242 -0.1219 -0.1219 -0.0149 -0.0149 0.1526 0.1526 0.5901 0.5901 2.1265 2.1265 2.1309 2.1309 2.2301 2.2301 2.2366 2.2366 2.8234 2.8234 2.8384 2.8384 2.9750 2.9750 2.9912 2.9912 3.0768 3.0768 3.1265 3.1265 3.3611 3.3611 3.7803 3.7803 7.9349 7.9349 8.0723 8.0723 8.2719 8.2719 9.2894 9.2894 9.5283 9.5283 10.0767 10.0767 10.6920 10.6920 11.1911 11.1911 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 0.0000 0.0000 0.0000 0.0000 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 ( 8879 PWs) bands (ev): -24.4861 -24.4861 -24.4704 -24.4704 -24.1387 -24.1387 -24.0321 -24.0321 -14.7464 -14.7464 -14.7227 -14.7227 -12.8617 -12.8617 -12.8571 -12.8571 -12.7988 -12.7988 -12.7896 -12.7896 -8.2111 -8.2111 -8.1671 -8.1671 -7.9909 -7.9909 -7.9516 -7.9516 -7.9135 -7.9135 -7.8851 -7.8851 -7.8776 -7.8776 -7.7486 -7.7486 -7.6172 -7.6172 -7.5871 -7.5871 -7.4687 -7.4687 -7.3236 -7.3236 -4.5621 -4.5621 -4.3315 -4.3315 -0.3950 -0.3950 -0.1326 -0.1326 -0.0584 -0.0584 0.0116 0.0116 0.1973 0.1973 0.6115 0.6115 2.1047 2.1047 2.1345 2.1345 2.1832 2.1832 2.1900 2.1900 2.7662 2.7662 2.7814 2.7814 2.8369 2.8369 2.9800 2.9800 3.0647 3.0647 3.1294 3.1294 3.4348 3.4348 3.5859 3.5859 7.9953 7.9953 8.1343 8.1343 8.9690 8.9690 9.3946 9.3946 9.5767 9.5767 9.8616 9.8616 10.6398 10.6398 11.3084 11.3084 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8842 PWs) bands (ev): -24.4860 -24.4860 -24.4705 -24.4705 -24.1359 -24.1359 -24.0350 -24.0350 -14.7539 -14.7539 -14.7171 -14.7171 -12.8581 -12.8581 -12.8558 -12.8558 -12.7990 -12.7990 -12.7937 -12.7937 -8.2099 -8.2099 -8.1629 -8.1629 -7.9776 -7.9776 -7.9506 -7.9506 -7.9034 -7.9034 -7.8833 -7.8833 -7.8582 -7.8582 -7.7421 -7.7421 -7.6047 -7.6047 -7.5860 -7.5860 -7.4687 -7.4687 -7.3892 -7.3892 -4.5391 -4.5391 -4.3538 -4.3538 -0.4262 -0.4262 -0.1646 -0.1646 -0.0908 -0.0908 0.0339 0.0339 0.2045 0.2045 0.5801 0.5801 2.1126 2.1126 2.1435 2.1435 2.1622 2.1622 2.2206 2.2206 2.7810 2.7810 2.8015 2.8015 2.8546 2.8546 2.9583 2.9583 3.0998 3.0998 3.1393 3.1393 3.4157 3.4157 3.6542 3.6542 7.9561 7.9561 8.0761 8.0761 8.8430 8.8430 9.1720 9.1720 9.5604 9.5604 10.0852 10.0852 10.8499 10.8499 11.2242 11.2242 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4441 ( 8836 PWs) bands (ev): -24.4860 -24.4860 -24.4705 -24.4705 -24.1330 -24.1330 -24.0380 -24.0380 -14.7609 -14.7609 -14.7119 -14.7119 -12.8556 -12.8556 -12.8534 -12.8534 -12.7996 -12.7996 -12.7977 -12.7977 -8.2076 -8.2076 -8.1589 -8.1589 -7.9682 -7.9682 -7.9451 -7.9451 -7.8961 -7.8961 -7.8827 -7.8827 -7.8329 -7.8329 -7.7327 -7.7327 -7.5862 -7.5862 -7.5577 -7.5577 -7.4988 -7.4988 -7.4642 -7.4642 -4.4834 -4.4834 -4.4116 -4.4116 -0.4398 -0.4398 -0.1949 -0.1949 -0.0752 -0.0752 0.0214 0.0214 0.1905 0.1905 0.5412 0.5412 2.1059 2.1059 2.1511 2.1511 2.1647 2.1647 2.2392 2.2392 2.7990 2.7990 2.8190 2.8190 2.8447 2.8447 2.9501 2.9501 3.1260 3.1260 3.1512 3.1512 3.4041 3.4041 3.7424 3.7424 7.9262 7.9262 8.0831 8.0831 8.5800 8.5800 9.1218 9.1218 9.5559 9.5559 10.1615 10.1615 11.0548 11.0548 11.1794 11.1794 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 0.0000 0.0000 0.0000 0.0000 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 ( 8878 PWs) bands (ev): -24.4817 -24.4817 -24.4738 -24.4738 -24.1387 -24.1387 -24.0329 -24.0329 -14.7470 -14.7470 -14.7201 -14.7201 -12.8805 -12.8805 -12.8492 -12.8492 -12.8173 -12.8173 -12.7791 -12.7791 -8.2078 -8.2078 -8.1700 -8.1700 -8.0022 -8.0022 -7.9424 -7.9424 -7.9142 -7.9142 -7.8650 -7.8650 -7.8532 -7.8532 -7.7487 -7.7487 -7.6127 -7.6127 -7.5873 -7.5873 -7.4875 -7.4875 -7.3213 -7.3213 -4.4641 -4.4641 -4.3987 -4.3987 -0.3038 -0.3038 -0.2431 -0.2431 0.0192 0.0192 0.0670 0.0670 0.2982 0.2982 0.4709 0.4709 1.9905 1.9905 2.1052 2.1052 2.1606 2.1606 2.2367 2.2367 2.5282 2.5282 2.7808 2.7808 2.8270 2.8270 2.8800 2.8800 3.1057 3.1057 3.1806 3.1806 3.5270 3.5270 3.5818 3.5818 7.9654 7.9654 7.9951 7.9951 9.1537 9.1537 9.6315 9.6315 9.7740 9.7740 10.3553 10.3553 10.8757 10.8758 11.0542 11.0543 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8856 PWs) bands (ev): -24.4816 -24.4816 -24.4738 -24.4738 -24.1359 -24.1359 -24.0358 -24.0358 -14.7459 -14.7459 -14.7233 -14.7233 -12.8735 -12.8735 -12.8512 -12.8512 -12.8140 -12.8140 -12.7867 -12.7867 -8.2032 -8.2032 -8.1655 -8.1655 -7.9886 -7.9886 -7.9425 -7.9425 -7.9061 -7.9061 -7.8669 -7.8669 -7.8399 -7.8399 -7.7367 -7.7367 -7.5971 -7.5971 -7.5898 -7.5898 -7.4879 -7.4879 -7.3796 -7.3796 -4.4975 -4.4975 -4.3669 -4.3669 -0.3825 -0.3825 -0.2197 -0.2197 -0.0427 -0.0427 0.1072 0.1072 0.3009 0.3009 0.4451 0.4451 2.0291 2.0291 2.1002 2.1002 2.1830 2.1830 2.2332 2.2332 2.5801 2.5801 2.7867 2.7867 2.8138 2.8138 2.8676 2.8676 3.1266 3.1266 3.1770 3.1770 3.5513 3.5513 3.5866 3.5866 7.9182 7.9182 8.0234 8.0234 9.1378 9.1378 9.4811 9.4811 9.7607 9.7607 10.1293 10.1293 10.9827 10.9827 11.1003 11.1004 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4441 ( 8850 PWs) bands (ev): -24.4816 -24.4816 -24.4738 -24.4738 -24.1329 -24.1329 -24.0389 -24.0389 -14.7490 -14.7490 -14.7222 -14.7222 -12.8607 -12.8607 -12.8598 -12.8598 -12.8028 -12.8028 -12.8018 -12.8018 -8.1980 -8.1980 -8.1605 -8.1605 -7.9764 -7.9764 -7.9330 -7.9330 -7.9019 -7.9019 -7.8683 -7.8683 -7.8326 -7.8326 -7.7212 -7.7212 -7.5942 -7.5942 -7.5438 -7.5438 -7.5035 -7.5035 -7.4621 -7.4621 -4.4958 -4.4958 -4.3741 -4.3741 -0.4047 -0.4047 -0.2061 -0.2061 -0.0592 -0.0592 0.1187 0.1187 0.2460 0.2460 0.4140 0.4140 2.0671 2.0671 2.0975 2.0975 2.1847 2.1847 2.2479 2.2479 2.6147 2.6147 2.7835 2.7835 2.8090 2.8090 2.8638 2.8638 3.1498 3.1498 3.1615 3.1615 3.5357 3.5357 3.6565 3.6565 7.8815 7.8815 8.1346 8.1346 8.9510 8.9510 9.3167 9.3167 9.7834 9.7834 10.1214 10.1214 10.8785 10.8786 11.0882 11.0883 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 0.0000 0.0000 0.0000 0.0000 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 ( 8859 PWs) bands (ev): -24.4828 -24.4828 -24.4729 -24.4729 -24.1387 -24.1387 -24.0328 -24.0328 -14.7450 -14.7450 -14.7226 -14.7226 -12.8744 -12.8744 -12.8537 -12.8537 -12.8086 -12.8086 -12.7859 -12.7859 -8.2082 -8.2082 -8.1709 -8.1709 -7.9966 -7.9966 -7.9494 -7.9494 -7.9073 -7.9073 -7.8769 -7.8769 -7.8530 -7.8530 -7.7485 -7.7485 -7.6122 -7.6122 -7.5883 -7.5883 -7.4847 -7.4847 -7.3220 -7.3220 -4.4793 -4.4793 -4.3892 -4.3892 -0.3284 -0.3284 -0.2196 -0.2196 -0.0159 -0.0159 0.1002 0.1002 0.2349 0.2349 0.5203 0.5203 2.0327 2.0327 2.0864 2.0864 2.1794 2.1794 2.2180 2.2180 2.5998 2.5998 2.7523 2.7523 2.7993 2.7993 2.9481 2.9481 3.1123 3.1123 3.1386 3.1386 3.5230 3.5230 3.5706 3.5706 7.7853 7.7853 8.3215 8.3215 8.9018 8.9018 9.6088 9.6088 9.8788 9.8788 10.1818 10.1818 10.7139 10.7139 11.2249 11.2250 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8877 PWs) bands (ev): -24.4828 -24.4828 -24.4729 -24.4729 -24.1359 -24.1359 -24.0357 -24.0357 -14.7486 -14.7486 -14.7208 -14.7208 -12.8702 -12.8702 -12.8522 -12.8522 -12.8095 -12.8095 -12.7902 -12.7902 -8.2034 -8.2034 -8.1652 -8.1652 -7.9814 -7.9814 -7.9494 -7.9494 -7.9015 -7.9015 -7.8765 -7.8765 -7.8405 -7.8405 -7.7371 -7.7371 -7.5993 -7.5993 -7.5882 -7.5882 -7.4852 -7.4852 -7.3819 -7.3819 -4.4819 -4.4819 -4.3916 -4.3916 -0.3717 -0.3717 -0.2332 -0.2332 -0.0427 -0.0427 0.1059 0.1059 0.2426 0.2426 0.5013 0.5013 2.0603 2.0603 2.1033 2.1033 2.1477 2.1477 2.2410 2.2410 2.6338 2.6338 2.7712 2.7712 2.7914 2.7914 2.9319 2.9319 3.1278 3.1278 3.1472 3.1472 3.5141 3.5141 3.6294 3.6294 7.7319 7.7319 8.2824 8.2824 8.8597 8.8597 9.4030 9.4030 9.8611 9.8611 10.2003 10.2003 10.8958 10.8958 11.1903 11.1903 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.4441 ( 8866 PWs) bands (ev): -24.4827 -24.4827 -24.4729 -24.4729 -24.1329 -24.1329 -24.0388 -24.0388 -14.7519 -14.7519 -14.7196 -14.7196 -12.8656 -12.8656 -12.8514 -12.8514 -12.8095 -12.8095 -12.7950 -12.7950 -8.1999 -8.1999 -8.1611 -8.1611 -7.9711 -7.9711 -7.9454 -7.9454 -7.8946 -7.8946 -7.8711 -7.8711 -7.8324 -7.8324 -7.7227 -7.7227 -7.5927 -7.5927 -7.5472 -7.5472 -7.4968 -7.4968 -7.4673 -7.4673 -4.4821 -4.4821 -4.3933 -4.3933 -0.3929 -0.3929 -0.2222 -0.2222 -0.0488 -0.0488 0.0606 0.0606 0.2471 0.2471 0.4534 0.4534 2.0812 2.0812 2.1022 2.1022 2.1653 2.1653 2.2581 2.2581 2.6738 2.6738 2.7718 2.7718 2.8030 2.8030 2.8992 2.8992 3.1377 3.1377 3.1515 3.1515 3.5021 3.5021 3.6855 3.6855 7.8067 7.8067 8.2674 8.2674 8.9124 8.9124 9.1347 9.1347 9.7635 9.7635 10.1132 10.1132 10.8946 10.8946 11.1973 11.1973 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 0.0000 0.0000 0.0000 0.0000 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 ( 8865 PWs) bands (ev): -24.4793 -24.4793 -24.4758 -24.4758 -24.1387 -24.1387 -24.0332 -24.0332 -14.7412 -14.7412 -14.7255 -14.7255 -12.8801 -12.8801 -12.8463 -12.8463 -12.8192 -12.8192 -12.7860 -12.7860 -8.2037 -8.2037 -8.1771 -8.1771 -7.9947 -7.9947 -7.9428 -7.9428 -7.9159 -7.9159 -7.8798 -7.8798 -7.8431 -7.8431 -7.7396 -7.7396 -7.6035 -7.6035 -7.5900 -7.5900 -7.4907 -7.4907 -7.3208 -7.3208 -4.4361 -4.4361 -4.4153 -4.4153 -0.3224 -0.3224 -0.2598 -0.2598 -0.0125 -0.0125 0.1185 0.1185 0.3835 0.3835 0.4330 0.4330 2.0107 2.0107 2.0607 2.0607 2.1764 2.1764 2.2039 2.2039 2.5011 2.5011 2.7375 2.7375 2.7658 2.7658 2.9444 2.9444 3.1101 3.1101 3.1652 3.1652 3.5489 3.5489 3.5793 3.5793 7.6438 7.6438 8.4116 8.4116 8.9483 8.9483 9.8546 9.8546 9.9935 9.9935 10.3415 10.3415 10.9389 10.9389 11.0870 11.0870 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8884 PWs) bands (ev): -24.4793 -24.4793 -24.4758 -24.4758 -24.1359 -24.1359 -24.0361 -24.0361 -14.7414 -14.7414 -14.7272 -14.7272 -12.8762 -12.8762 -12.8476 -12.8476 -12.8184 -12.8184 -12.7893 -12.7893 -8.1971 -8.1971 -8.1707 -8.1707 -7.9829 -7.9829 -7.9388 -7.9388 -7.9172 -7.9172 -7.8751 -7.8751 -7.8341 -7.8341 -7.7259 -7.7259 -7.5959 -7.5959 -7.5842 -7.5842 -7.4914 -7.4914 -7.3778 -7.3778 -4.4574 -4.4574 -4.4042 -4.4042 -0.3617 -0.3617 -0.2603 -0.2603 -0.0434 -0.0434 0.1346 0.1346 0.3594 0.3594 0.4264 0.4264 2.0425 2.0425 2.0802 2.0802 2.1301 2.1301 2.2489 2.2489 2.5351 2.5351 2.7492 2.7492 2.7649 2.7649 2.9187 2.9187 3.1251 3.1251 3.1579 3.1579 3.5777 3.5777 3.6042 3.6042 7.5960 7.5960 8.3987 8.3987 8.8936 8.8936 9.7415 9.7415 9.9996 9.9996 10.2279 10.2279 10.8206 10.8206 10.9590 10.9590 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4441 ( 8874 PWs) bands (ev): -24.4793 -24.4793 -24.4758 -24.4758 -24.1329 -24.1329 -24.0392 -24.0392 -14.7417 -14.7417 -14.7290 -14.7290 -12.8722 -12.8722 -12.8492 -12.8492 -12.8163 -12.8163 -12.7928 -12.7928 -8.1931 -8.1931 -8.1659 -8.1659 -7.9753 -7.9753 -7.9336 -7.9336 -7.9152 -7.9152 -7.8646 -7.8646 -7.8313 -7.8313 -7.7085 -7.7085 -7.5960 -7.5960 -7.5392 -7.5392 -7.4973 -7.4973 -7.4632 -7.4632 -4.4701 -4.4701 -4.3966 -4.3966 -0.3526 -0.3526 -0.2330 -0.2330 -0.0380 -0.0380 0.0918 0.0918 0.2928 0.2928 0.3745 0.3745 2.0649 2.0649 2.0999 2.0999 2.1346 2.1346 2.2932 2.2932 2.5783 2.5783 2.7579 2.7579 2.7683 2.7683 2.8732 2.8732 3.1321 3.1321 3.1374 3.1374 3.5976 3.5976 3.6255 3.6255 7.7230 7.7230 8.4458 8.4458 8.9268 8.9268 9.5727 9.5727 9.7547 9.7547 10.0666 10.0666 10.8191 10.8191 10.8970 10.8971 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8842 PWs) bands (ev): -24.4860 -24.4860 -24.4705 -24.4705 -24.1359 -24.1359 -24.0350 -24.0350 -14.7555 -14.7555 -14.7154 -14.7154 -12.8592 -12.8592 -12.8549 -12.8549 -12.8002 -12.8002 -12.7924 -12.7924 -8.2093 -8.2093 -8.1627 -8.1627 -7.9785 -7.9785 -7.9438 -7.9438 -7.9027 -7.9027 -7.8839 -7.8839 -7.8640 -7.8640 -7.7430 -7.7430 -7.6070 -7.6070 -7.5838 -7.5838 -7.4697 -7.4697 -7.3881 -7.3881 -4.5264 -4.5264 -4.3689 -4.3689 -0.4045 -0.4045 -0.1603 -0.1603 -0.0436 -0.0436 -0.0051 -0.0051 0.1791 0.1791 0.5696 0.5696 2.0969 2.0969 2.1574 2.1574 2.1622 2.1622 2.2206 2.2206 2.7793 2.7793 2.7951 2.7951 2.8428 2.8428 2.9748 2.9748 3.1026 3.1026 3.1245 3.1245 3.4284 3.4284 3.6644 3.6644 7.9557 7.9557 8.1516 8.1516 8.6924 8.6924 9.2166 9.2166 9.5859 9.5859 10.1304 10.1304 10.7524 10.7524 11.3060 11.3060 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8856 PWs) bands (ev): -24.4816 -24.4816 -24.4738 -24.4738 -24.1359 -24.1359 -24.0358 -24.0358 -14.7498 -14.7498 -14.7192 -14.7192 -12.8741 -12.8741 -12.8511 -12.8511 -12.8143 -12.8143 -12.7863 -12.7863 -8.2024 -8.2024 -8.1651 -8.1651 -7.9886 -7.9886 -7.9332 -7.9332 -7.9092 -7.9092 -7.8679 -7.8679 -7.8442 -7.8442 -7.7381 -7.7381 -7.6021 -7.6021 -7.5851 -7.5851 -7.4898 -7.4898 -7.3782 -7.3782 -4.4532 -4.4532 -4.4150 -4.4150 -0.3331 -0.3331 -0.2228 -0.2228 -0.0091 -0.0091 0.1051 0.1051 0.2304 0.2304 0.4333 0.4333 2.0214 2.0214 2.1159 2.1159 2.1683 2.1683 2.2441 2.2441 2.5591 2.5591 2.7808 2.7808 2.8249 2.8249 2.8771 2.8771 3.1226 3.1226 3.1701 3.1701 3.5236 3.5236 3.6379 3.6379 7.9208 7.9208 8.1018 8.1018 8.9579 8.9579 9.5036 9.5036 9.7553 9.7553 10.3331 10.3331 10.8098 10.8099 11.1153 11.1153 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8877 PWs) bands (ev): -24.4828 -24.4828 -24.4729 -24.4729 -24.1359 -24.1359 -24.0357 -24.0357 -14.7487 -14.7487 -14.7209 -14.7209 -12.8705 -12.8705 -12.8523 -12.8523 -12.8092 -12.8092 -12.7897 -12.7897 -8.2048 -8.2048 -8.1665 -8.1665 -7.9849 -7.9849 -7.9455 -7.9455 -7.8991 -7.8991 -7.8706 -7.8706 -7.8472 -7.8472 -7.7394 -7.7394 -7.6007 -7.6007 -7.5868 -7.5868 -7.4855 -7.4855 -7.3802 -7.3802 -4.4792 -4.4792 -4.3909 -4.3909 -0.3498 -0.3498 -0.2006 -0.2006 -0.0279 -0.0279 0.0607 0.0607 0.2284 0.2284 0.4707 0.4707 2.0521 2.0521 2.0966 2.0966 2.1929 2.1929 2.2341 2.2341 2.6365 2.6365 2.7537 2.7537 2.8122 2.8122 2.9212 2.9212 3.1213 3.1213 3.1406 3.1406 3.5085 3.5085 3.6276 3.6276 7.8537 7.8537 8.3166 8.3166 8.9546 8.9546 9.2728 9.2728 9.7527 9.7527 10.1475 10.1475 10.8244 10.8244 11.2752 11.2752 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 0.0000 0.0000 0.0000 0.0000 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 0.2221 ( 8884 PWs) bands (ev): -24.4793 -24.4793 -24.4758 -24.4758 -24.1359 -24.1359 -24.0361 -24.0361 -14.7415 -14.7415 -14.7273 -14.7273 -12.8768 -12.8768 -12.8472 -12.8472 -12.8177 -12.8177 -12.7889 -12.7889 -8.1994 -8.1994 -8.1721 -8.1721 -7.9861 -7.9861 -7.9388 -7.9388 -7.9133 -7.9133 -7.8676 -7.8676 -7.8408 -7.8408 -7.7273 -7.7273 -7.5961 -7.5961 -7.5859 -7.5859 -7.4914 -7.4914 -7.3753 -7.3753 -4.4545 -4.4545 -4.4019 -4.4019 -0.3067 -0.3067 -0.2335 -0.2335 -0.0097 -0.0097 0.0783 0.0783 0.3122 0.3122 0.3756 0.3756 2.0320 2.0320 2.0981 2.0981 2.1476 2.1476 2.2723 2.2723 2.5349 2.5349 2.7450 2.7450 2.7692 2.7692 2.9077 2.9077 3.1142 3.1142 3.1490 3.1490 3.5671 3.5671 3.5995 3.5995 7.7778 7.7778 8.4538 8.4538 8.9984 8.9984 9.6278 9.6278 9.7755 9.7755 10.1355 10.1355 10.9089 10.9089 10.9906 10.9907 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 0.0000 0.0000 0.0000 0.0000 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 6.8878 ev ! total energy = -487.01178112 Ry Harris-Foulkes estimate = -487.01178113 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.40536661 Ry hartree contribution = 127.62281234 Ry xc contribution = -123.77192894 Ry ewald contribution = -313.45729792 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2TeO3.save init_run : 4.14s CPU 4.31s WALL ( 1 calls) electrons : 125.03s CPU 126.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.66s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 110.35s CPU 111.28s WALL ( 10 calls) sum_band : 13.31s CPU 13.46s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 1.14s CPU 1.18s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 399 calls) cegterg : 108.63s CPU 109.52s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.51s WALL ( 190 calls) addusdens : 0.68s CPU 0.67s WALL ( 10 calls) Called by *egterg: h_psi : 61.16s CPU 61.88s WALL ( 1127 calls) s_psi : 4.29s CPU 4.32s WALL ( 1127 calls) g_psi : 0.04s CPU 0.05s WALL ( 918 calls) cdiaghg : 37.14s CPU 37.30s WALL ( 1108 calls) cegterg:over : 4.00s CPU 4.02s WALL ( 918 calls) cegterg:upda : 2.28s CPU 2.22s WALL ( 918 calls) cegterg:last : 0.78s CPU 0.77s WALL ( 190 calls) cdiaghg:chol : 1.28s CPU 1.34s WALL ( 1108 calls) cdiaghg:inve : 1.12s CPU 1.08s WALL ( 1108 calls) cdiaghg:para : 2.76s CPU 2.77s WALL ( 2216 calls) Called by h_psi: h_psi:vloc : 53.98s CPU 54.69s WALL ( 1127 calls) h_psi:vnl : 7.07s CPU 7.09s WALL ( 1127 calls) add_vuspsi : 3.55s CPU 3.51s WALL ( 1127 calls) General routines calbec : 4.74s CPU 4.76s WALL ( 1317 calls) fft : 0.42s CPU 0.43s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 61.26s CPU 61.88s WALL ( 260580 calls) interpolate : 0.12s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 48.22s CPU 48.47s WALL ( 260989 calls) PWSCF : 2m16.92s CPU 2m23.29s WALL This run was terminated on: 5:42:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=