Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:45 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 77 45 12 2691 1177 177 Max 78 46 13 2695 1197 180 Sum 2773 1627 451 96905 42735 6423 bravais-lattice index = 14 lattice parameter (alat) = 11.1591 a.u. unit-cell volume = 982.5792 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 11.159058 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 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. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Ta 13.00 180.94790 Ta( 1.00) Sr 10.00 87.62000 Sr( 1.00) Y 11.00 88.90590 Y( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42735 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 310, 96) NL pseudopotentials 0.52 Mb ( 155, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 310, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.97990, renormalised to 80.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 11.4 secs total energy = -558.26614082 Ry Harris-Foulkes estimate = -561.14834040 Ry estimated scf accuracy < 3.75652923 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.3 total cpu time spent up to now is 20.2 secs total energy = -558.03836684 Ry Harris-Foulkes estimate = -562.57041497 Ry estimated scf accuracy < 11.68359520 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.2 total cpu time spent up to now is 27.2 secs total energy = -560.39773274 Ry Harris-Foulkes estimate = -560.46498945 Ry estimated scf accuracy < 0.19672304 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 5.9 total cpu time spent up to now is 34.3 secs total energy = -560.41800213 Ry Harris-Foulkes estimate = -560.43307186 Ry estimated scf accuracy < 0.04529538 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 5.9 total cpu time spent up to now is 40.9 secs total energy = -560.42173238 Ry Harris-Foulkes estimate = -560.42353898 Ry estimated scf accuracy < 0.00482276 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 7.2 total cpu time spent up to now is 50.9 secs total energy = -560.42328489 Ry Harris-Foulkes estimate = -560.42380077 Ry estimated scf accuracy < 0.00102392 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.1 total cpu time spent up to now is 56.2 secs total energy = -560.42348297 Ry Harris-Foulkes estimate = -560.42348320 Ry estimated scf accuracy < 0.00000275 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 5.0 total cpu time spent up to now is 65.3 secs total energy = -560.42348952 Ry Harris-Foulkes estimate = -560.42349488 Ry estimated scf accuracy < 0.00001382 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 72.5 secs total energy = -560.42349068 Ry Harris-Foulkes estimate = -560.42349102 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-10, avg # of iterations = 3.2 total cpu time spent up to now is 77.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -57.7383 -57.7383 -30.6910 -30.6910 -30.3184 -30.3184 -24.7050 -24.7050 -24.6835 -24.6835 -22.1501 -22.1501 -22.1501 -22.1501 -11.7806 -11.7806 -10.5370 -10.5370 -10.5370 -10.5370 -7.9603 -7.9603 -7.5479 -7.5479 -7.4439 -7.4439 -7.3787 -7.3787 -7.3787 -7.3787 -6.5060 -6.5060 -6.4220 -6.4220 -6.4220 -6.4220 -6.3093 -6.3093 -6.3093 -6.3093 -5.9919 -5.9919 -5.9919 -5.9919 4.9610 4.9610 4.9610 4.9610 4.9633 4.9633 5.2728 5.2728 5.2908 5.2908 5.2908 5.2908 6.7382 6.7382 7.1545 7.1545 7.1545 7.1545 7.9066 7.9066 7.9066 7.9066 7.9220 7.9220 8.4281 8.4281 8.6674 8.6674 8.6674 8.6674 8.9114 8.9114 8.9293 8.9293 8.9293 8.9293 12.4619 12.4619 12.4619 12.4619 12.6839 12.6839 13.2980 13.2980 13.8034 13.8034 13.8034 13.8034 14.9413 14.9413 14.9577 14.9577 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 5327 PWs) bands (ev): -57.7383 -57.7383 -30.6910 -30.6910 -30.3183 -30.3183 -24.7031 -24.7031 -24.6855 -24.6855 -22.1501 -22.1501 -22.1499 -22.1499 -11.7879 -11.7879 -10.5700 -10.5700 -10.5560 -10.5560 -7.9222 -7.9222 -7.5530 -7.5530 -7.4682 -7.4682 -7.2699 -7.2699 -7.1875 -7.1875 -6.7706 -6.7706 -6.4761 -6.4761 -6.3280 -6.3280 -6.2867 -6.2867 -6.2115 -6.2115 -6.0551 -6.0551 -6.0529 -6.0529 5.1310 5.1310 5.1894 5.1894 5.2028 5.2028 5.2991 5.2991 5.3763 5.3763 5.3788 5.3788 6.5631 6.5631 6.9383 6.9383 7.0918 7.0918 7.5753 7.5753 7.5827 7.5827 7.9884 7.9884 8.0929 8.0929 8.3088 8.3088 8.3693 8.3693 8.7169 8.7169 8.7342 8.7342 8.8293 8.8293 12.8300 12.8300 12.8657 12.8657 13.0826 13.0826 13.8754 13.8754 14.2106 14.2106 14.2158 14.2158 14.9820 14.9820 15.1574 15.1585 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 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 5345 PWs) bands (ev): -57.7383 -57.7383 -30.6912 -30.6912 -30.3181 -30.3181 -24.6978 -24.6978 -24.6909 -24.6909 -22.1501 -22.1501 -22.1495 -22.1495 -11.8000 -11.8000 -10.6232 -10.6232 -10.5859 -10.5859 -7.7656 -7.7656 -7.6052 -7.6052 -7.3817 -7.3817 -7.1328 -7.1328 -6.9989 -6.9989 -6.8642 -6.8642 -6.6707 -6.6707 -6.5162 -6.5162 -6.2516 -6.2516 -6.1383 -6.1383 -6.1023 -6.1023 -6.0215 -6.0215 5.2085 5.2085 5.5537 5.5537 5.5658 5.5658 5.7146 5.7146 5.7407 5.7407 5.9067 5.9067 6.0613 6.0613 6.5616 6.5616 6.7672 6.7672 6.9791 6.9791 7.0881 7.0881 7.3133 7.3133 7.9717 7.9717 8.0003 8.0003 8.1726 8.1726 8.3718 8.3718 8.3936 8.3936 8.6163 8.6163 13.5314 13.5314 13.5369 13.5369 13.8180 13.8180 14.8711 14.8711 14.9351 14.9351 14.9791 14.9791 15.0909 15.0909 15.2518 15.2519 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 5327 PWs) bands (ev): -57.7383 -57.7383 -30.6910 -30.6910 -30.3183 -30.3183 -24.7031 -24.7031 -24.6855 -24.6855 -22.1501 -22.1501 -22.1499 -22.1499 -11.7879 -11.7879 -10.5700 -10.5700 -10.5560 -10.5560 -7.9222 -7.9222 -7.5530 -7.5530 -7.4682 -7.4682 -7.2699 -7.2699 -7.1875 -7.1875 -6.7706 -6.7706 -6.4760 -6.4760 -6.3280 -6.3280 -6.2867 -6.2867 -6.2115 -6.2115 -6.0551 -6.0551 -6.0529 -6.0529 5.1310 5.1310 5.1894 5.1894 5.2028 5.2028 5.2991 5.2991 5.3763 5.3763 5.3788 5.3788 6.5631 6.5631 6.9383 6.9383 7.0918 7.0918 7.5753 7.5753 7.5827 7.5827 7.9884 7.9884 8.0929 8.0929 8.3088 8.3088 8.3693 8.3693 8.7169 8.7169 8.7342 8.7342 8.8293 8.8293 12.8300 12.8300 12.8657 12.8657 13.0826 13.0826 13.8754 13.8754 14.2106 14.2106 14.2158 14.2158 14.9820 14.9821 15.1576 15.1581 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 0.0000 0.0000 0.0000 0.0000 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 0.1633 ( 5337 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3183 -30.3183 -24.7027 -24.7027 -24.6859 -24.6859 -22.1502 -22.1502 -22.1497 -22.1497 -11.7866 -11.7866 -10.5791 -10.5791 -10.5456 -10.5456 -8.0392 -8.0392 -7.5491 -7.5491 -7.3717 -7.3717 -7.3431 -7.3431 -7.0343 -7.0343 -6.8186 -6.8186 -6.5593 -6.5593 -6.4377 -6.4377 -6.2844 -6.2844 -6.1851 -6.1851 -6.0152 -6.0152 -5.9068 -5.9068 4.9456 4.9456 4.9541 4.9541 5.0928 5.0928 5.4552 5.4552 5.4660 5.4660 5.7750 5.7750 6.5023 6.5023 6.9462 6.9462 7.0749 7.0749 7.6257 7.6257 7.6435 7.6435 7.6634 7.6634 7.6857 7.6857 8.4309 8.4309 8.5743 8.5743 8.5823 8.5823 8.6295 8.6295 8.9003 8.9003 12.5846 12.5846 13.2043 13.2043 13.3855 13.3855 14.0259 14.0259 14.3013 14.3013 14.3312 14.3312 15.0973 15.0973 15.2009 15.2009 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 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5348 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3181 -30.3181 -24.6993 -24.6993 -24.6894 -24.6894 -22.1502 -22.1502 -22.1495 -22.1495 -11.7910 -11.7910 -10.6004 -10.6004 -10.5707 -10.5707 -8.0249 -8.0249 -7.5892 -7.5892 -7.3402 -7.3402 -7.2244 -7.2244 -7.1443 -7.1443 -6.7376 -6.7376 -6.6781 -6.6781 -6.4521 -6.4521 -6.2257 -6.2257 -6.0918 -6.0918 -5.9787 -5.9787 -5.9228 -5.9228 5.0148 5.0148 5.1723 5.1723 5.1870 5.1870 5.5639 5.5639 5.6609 5.6609 5.7587 5.7587 6.4325 6.4325 6.7907 6.7907 6.9496 6.9496 7.1644 7.1644 7.2239 7.2239 7.6063 7.6063 7.8701 7.8701 8.0994 8.0994 8.2128 8.2128 8.2445 8.2445 8.2947 8.2947 8.7626 8.7626 13.0176 13.0176 13.7982 13.7982 14.0085 14.0085 14.8346 14.8346 15.0402 15.0402 15.1018 15.1018 15.1976 15.1976 15.2373 15.2373 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 5348 PWs) bands (ev): -57.7383 -57.7383 -30.6912 -30.6912 -30.3181 -30.3181 -24.6951 -24.6951 -24.6937 -24.6937 -22.1501 -22.1501 -22.1495 -22.1495 -11.7952 -11.7952 -10.6179 -10.6179 -10.5821 -10.5821 -7.8563 -7.8563 -7.7259 -7.7259 -7.3610 -7.3610 -7.2385 -7.2385 -6.9604 -6.9604 -6.8986 -6.8986 -6.6095 -6.6095 -6.4956 -6.4956 -6.1378 -6.1378 -6.1128 -6.1128 -6.0053 -6.0053 -5.9618 -5.9618 5.1363 5.1363 5.2593 5.2593 5.4409 5.4409 5.6381 5.6381 5.7074 5.7074 5.8023 5.8023 6.2726 6.2726 6.6437 6.6437 6.7937 6.7937 7.0037 7.0037 7.2110 7.2110 7.4914 7.4914 7.8149 7.8149 7.9794 7.9794 8.0344 8.0344 8.1689 8.1689 8.3487 8.3487 8.5076 8.5076 13.6333 13.6333 13.8386 13.8386 14.1035 14.1035 14.9610 14.9610 15.2040 15.2040 15.2956 15.2956 15.4663 15.4663 15.7036 15.7036 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 5342 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3182 -30.3182 -24.7003 -24.7003 -24.6884 -24.6884 -22.1501 -22.1501 -22.1497 -22.1497 -11.7932 -11.7932 -10.6048 -10.6048 -10.5656 -10.5656 -7.9471 -7.9471 -7.5815 -7.5815 -7.3978 -7.3978 -7.1541 -7.1541 -7.0106 -7.0106 -6.9186 -6.9186 -6.5915 -6.5915 -6.4745 -6.4745 -6.2253 -6.2253 -6.1327 -6.1327 -6.1215 -6.1215 -5.9171 -5.9171 4.9441 4.9441 5.1945 5.1945 5.4488 5.4488 5.4925 5.4925 5.7179 5.7179 5.8674 5.8674 6.2768 6.2768 6.7086 6.7086 6.9503 6.9503 7.0962 7.0962 7.4206 7.4206 7.6102 7.6102 7.7987 7.7987 8.0671 8.0671 8.4035 8.4035 8.4428 8.4428 8.5047 8.5047 8.6841 8.6841 13.2228 13.2228 13.3650 13.3650 13.6162 13.6162 14.5416 14.5416 14.7717 14.7717 14.8719 14.8719 15.0252 15.0252 15.2050 15.2050 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 5345 PWs) bands (ev): -57.7383 -57.7383 -30.6912 -30.6912 -30.3181 -30.3181 -24.6978 -24.6978 -24.6909 -24.6909 -22.1501 -22.1501 -22.1495 -22.1495 -11.8000 -11.8000 -10.6232 -10.6232 -10.5859 -10.5859 -7.7656 -7.7656 -7.6052 -7.6052 -7.3817 -7.3817 -7.1328 -7.1328 -6.9989 -6.9989 -6.8642 -6.8642 -6.6707 -6.6707 -6.5162 -6.5162 -6.2516 -6.2516 -6.1383 -6.1383 -6.1023 -6.1023 -6.0215 -6.0215 5.2085 5.2085 5.5537 5.5537 5.5658 5.5658 5.7146 5.7146 5.7407 5.7407 5.9067 5.9067 6.0613 6.0613 6.5616 6.5616 6.7672 6.7672 6.9791 6.9791 7.0881 7.0881 7.3133 7.3133 7.9717 7.9717 8.0003 8.0003 8.1726 8.1726 8.3718 8.3718 8.3936 8.3936 8.6163 8.6163 13.5314 13.5314 13.5369 13.5369 13.8180 13.8180 14.8711 14.8711 14.9351 14.9351 14.9791 14.9791 15.0909 15.0909 15.2518 15.2519 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 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 5348 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3181 -30.3181 -24.6993 -24.6993 -24.6894 -24.6894 -22.1502 -22.1502 -22.1495 -22.1495 -11.7910 -11.7910 -10.6004 -10.6004 -10.5707 -10.5707 -8.0249 -8.0249 -7.5892 -7.5892 -7.3402 -7.3402 -7.2244 -7.2244 -7.1443 -7.1443 -6.7376 -6.7376 -6.6781 -6.6781 -6.4521 -6.4521 -6.2257 -6.2257 -6.0918 -6.0918 -5.9787 -5.9787 -5.9228 -5.9228 5.0148 5.0148 5.1723 5.1723 5.1870 5.1870 5.5639 5.5639 5.6609 5.6609 5.7587 5.7587 6.4325 6.4325 6.7907 6.7907 6.9496 6.9496 7.1644 7.1644 7.2239 7.2239 7.6063 7.6063 7.8701 7.8701 8.0994 8.0994 8.2128 8.2128 8.2445 8.2445 8.2947 8.2947 8.7626 8.7626 13.0176 13.0176 13.7982 13.7982 14.0085 14.0086 14.8346 14.8346 15.0402 15.0402 15.1018 15.1019 15.1976 15.1976 15.2373 15.2373 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 0.0000 0.0000 0.0000 0.0000 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 0.3266 ( 5354 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3181 -30.3181 -24.6991 -24.6991 -24.6897 -24.6897 -22.1505 -22.1505 -22.1494 -22.1494 -11.7805 -11.7805 -10.5765 -10.5765 -10.5593 -10.5593 -8.2426 -8.2426 -7.5544 -7.5544 -7.4216 -7.4216 -7.3602 -7.3602 -7.2183 -7.2183 -6.8444 -6.8444 -6.4198 -6.4198 -6.3292 -6.3292 -6.2707 -6.2707 -6.0335 -6.0335 -5.8266 -5.8266 -5.7801 -5.7801 4.7668 4.7668 4.8967 4.8967 4.9641 4.9641 5.1977 5.1977 5.7858 5.7858 5.8266 5.8266 6.7007 6.7007 6.8943 6.8943 7.0255 7.0255 7.3490 7.3490 7.3592 7.3592 7.3725 7.3725 7.7904 7.7904 7.8418 7.8418 7.8436 7.8436 8.3702 8.3702 8.5583 8.5583 8.8631 8.8631 12.7239 12.7239 14.2911 14.2911 14.5569 14.5569 14.9480 14.9480 15.1240 15.1240 15.2994 15.2994 15.4593 15.4593 15.4866 15.4867 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 5356 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3181 -30.3181 -24.6969 -24.6969 -24.6919 -24.6919 -22.1503 -22.1503 -22.1495 -22.1495 -11.7833 -11.7833 -10.5846 -10.5846 -10.5708 -10.5708 -8.1392 -8.1392 -7.7110 -7.7110 -7.4286 -7.4286 -7.2582 -7.2582 -7.2083 -7.2083 -6.8722 -6.8722 -6.4417 -6.4417 -6.3842 -6.3842 -6.0959 -6.0959 -5.9988 -5.9988 -5.8708 -5.8708 -5.8625 -5.8625 4.8779 4.8779 4.9105 4.9105 5.1776 5.1776 5.2039 5.2039 5.6746 5.6746 5.8140 5.8140 6.6079 6.6079 6.7685 6.7685 7.0045 7.0045 7.0896 7.0896 7.4457 7.4457 7.5713 7.5713 7.7215 7.7215 7.8710 7.8710 7.9888 7.9888 8.1947 8.1947 8.2513 8.2513 8.7443 8.7443 13.0915 13.0915 14.2478 14.2478 14.5079 14.5079 15.3517 15.3517 15.3818 15.3818 15.4491 15.4491 15.5853 15.5853 15.6178 15.6178 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 5348 PWs) bands (ev): -57.7383 -57.7383 -30.6912 -30.6912 -30.3181 -30.3181 -24.6951 -24.6951 -24.6937 -24.6937 -22.1501 -22.1501 -22.1496 -22.1496 -11.7952 -11.7952 -10.6179 -10.6179 -10.5821 -10.5821 -7.8563 -7.8563 -7.7259 -7.7259 -7.3610 -7.3610 -7.2385 -7.2385 -6.9604 -6.9604 -6.8986 -6.8986 -6.6095 -6.6095 -6.4956 -6.4956 -6.1378 -6.1378 -6.1128 -6.1128 -6.0053 -6.0053 -5.9618 -5.9618 5.1363 5.1363 5.2593 5.2593 5.4409 5.4409 5.6381 5.6381 5.7074 5.7074 5.8023 5.8023 6.2726 6.2726 6.6437 6.6437 6.7937 6.7937 7.0037 7.0037 7.2110 7.2110 7.4914 7.4914 7.8149 7.8149 7.9794 7.9794 8.0344 8.0344 8.1689 8.1689 8.3487 8.3487 8.5076 8.5076 13.6333 13.6333 13.8386 13.8386 14.1035 14.1035 14.9610 14.9610 15.2040 15.2040 15.2956 15.2956 15.4663 15.4663 15.7036 15.7037 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 5348 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3181 -30.3181 -24.6993 -24.6993 -24.6894 -24.6894 -22.1502 -22.1502 -22.1495 -22.1495 -11.7910 -11.7910 -10.6004 -10.6004 -10.5707 -10.5707 -8.0249 -8.0249 -7.5892 -7.5892 -7.3402 -7.3402 -7.2244 -7.2244 -7.1443 -7.1443 -6.7376 -6.7376 -6.6781 -6.6781 -6.4521 -6.4521 -6.2257 -6.2257 -6.0918 -6.0918 -5.9787 -5.9787 -5.9228 -5.9228 5.0148 5.0148 5.1723 5.1723 5.1870 5.1870 5.5639 5.5639 5.6609 5.6609 5.7587 5.7587 6.4325 6.4325 6.7907 6.7907 6.9496 6.9496 7.1644 7.1644 7.2239 7.2239 7.6063 7.6063 7.8701 7.8701 8.0994 8.0994 8.2128 8.2128 8.2445 8.2445 8.2947 8.2947 8.7626 8.7626 13.0176 13.0176 13.7982 13.7982 14.0085 14.0085 14.8346 14.8346 15.0402 15.0402 15.1018 15.1019 15.1976 15.1976 15.2373 15.2373 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 0.0000 0.0000 0.0000 0.0000 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 ( 5342 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3182 -30.3182 -24.7003 -24.7003 -24.6884 -24.6884 -22.1501 -22.1501 -22.1497 -22.1497 -11.7932 -11.7932 -10.6048 -10.6048 -10.5656 -10.5656 -7.9471 -7.9471 -7.5815 -7.5815 -7.3978 -7.3978 -7.1541 -7.1541 -7.0106 -7.0106 -6.9186 -6.9186 -6.5915 -6.5915 -6.4745 -6.4745 -6.2253 -6.2253 -6.1327 -6.1327 -6.1215 -6.1215 -5.9171 -5.9171 4.9441 4.9441 5.1945 5.1945 5.4488 5.4488 5.4925 5.4925 5.7179 5.7179 5.8674 5.8674 6.2768 6.2768 6.7086 6.7086 6.9503 6.9503 7.0962 7.0962 7.4206 7.4206 7.6102 7.6102 7.7987 7.7987 8.0671 8.0671 8.4035 8.4035 8.4428 8.4428 8.5047 8.5047 8.6841 8.6841 13.2228 13.2228 13.3650 13.3650 13.6162 13.6162 14.5416 14.5416 14.7717 14.7717 14.8719 14.8719 15.0252 15.0252 15.2050 15.2050 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 5354 PWs) bands (ev): -57.7384 -57.7384 -30.6912 -30.6912 -30.3181 -30.3181 -24.6963 -24.6963 -24.6924 -24.6924 -22.1502 -22.1502 -22.1496 -22.1496 -11.7879 -11.7879 -10.6023 -10.6023 -10.5702 -10.5702 -8.0346 -8.0346 -7.7470 -7.7470 -7.3485 -7.3485 -7.2973 -7.2973 -7.0904 -7.0904 -6.8907 -6.8907 -6.4849 -6.4849 -6.4494 -6.4494 -6.1055 -6.1055 -6.0239 -6.0239 -5.9681 -5.9681 -5.8664 -5.8664 4.9208 4.9208 5.0760 5.0760 5.1704 5.1704 5.4412 5.4412 5.7422 5.7422 5.8051 5.8051 6.4632 6.4632 6.7310 6.7310 6.8752 6.8752 7.2201 7.2201 7.2492 7.2492 7.6404 7.6404 7.7361 7.7361 7.7971 7.7971 7.9577 7.9577 8.2762 8.2762 8.3211 8.3211 8.6031 8.6031 13.3757 13.3757 13.9132 13.9132 14.4538 14.4538 15.2206 15.2206 15.4048 15.4048 15.4965 15.4965 15.6134 15.6134 15.6467 15.6467 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 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 5348 PWs) bands (ev): -57.7383 -57.7383 -30.6912 -30.6912 -30.3181 -30.3181 -24.6951 -24.6951 -24.6937 -24.6937 -22.1501 -22.1501 -22.1496 -22.1496 -11.7952 -11.7952 -10.6179 -10.6179 -10.5821 -10.5821 -7.8563 -7.8563 -7.7259 -7.7259 -7.3610 -7.3610 -7.2385 -7.2385 -6.9604 -6.9604 -6.8986 -6.8986 -6.6095 -6.6095 -6.4956 -6.4956 -6.1378 -6.1378 -6.1128 -6.1128 -6.0053 -6.0053 -5.9618 -5.9618 5.1363 5.1363 5.2593 5.2593 5.4409 5.4409 5.6381 5.6381 5.7074 5.7074 5.8023 5.8023 6.2726 6.2726 6.6437 6.6437 6.7937 6.7937 7.0037 7.0037 7.2110 7.2110 7.4914 7.4914 7.8149 7.8149 7.9794 7.9794 8.0344 8.0344 8.1689 8.1689 8.3487 8.3487 8.5076 8.5076 13.6333 13.6333 13.8386 13.8386 14.1035 14.1035 14.9610 14.9610 15.2040 15.2040 15.2956 15.2956 15.4663 15.4663 15.7036 15.7037 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 0.0000 0.0000 0.0000 0.0000 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 0.5715 ( 5354 PWs) bands (ev): -57.7384 -57.7384 -30.6912 -30.6912 -30.3181 -30.3181 -24.6963 -24.6963 -24.6924 -24.6924 -22.1502 -22.1502 -22.1496 -22.1496 -11.7879 -11.7879 -10.6023 -10.6023 -10.5702 -10.5702 -8.0346 -8.0346 -7.7470 -7.7470 -7.3485 -7.3485 -7.2973 -7.2973 -7.0904 -7.0904 -6.8907 -6.8907 -6.4849 -6.4849 -6.4494 -6.4494 -6.1055 -6.1055 -6.0239 -6.0239 -5.9681 -5.9681 -5.8664 -5.8664 4.9208 4.9208 5.0760 5.0760 5.1704 5.1704 5.4412 5.4412 5.7422 5.7422 5.8051 5.8051 6.4632 6.4632 6.7310 6.7310 6.8752 6.8752 7.2201 7.2201 7.2492 7.2492 7.6404 7.6404 7.7361 7.7361 7.7971 7.7971 7.9577 7.9577 8.2762 8.2762 8.3211 8.3211 8.6031 8.6031 13.3757 13.3757 13.9132 13.9132 14.4538 14.4538 15.2206 15.2206 15.4048 15.4048 15.4965 15.4965 15.6134 15.6134 15.6467 15.6467 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 5356 PWs) bands (ev): -57.7383 -57.7383 -30.6911 -30.6911 -30.3181 -30.3181 -24.6969 -24.6969 -24.6919 -24.6919 -22.1503 -22.1503 -22.1495 -22.1495 -11.7833 -11.7833 -10.5846 -10.5846 -10.5708 -10.5708 -8.1392 -8.1392 -7.7110 -7.7110 -7.4286 -7.4286 -7.2582 -7.2582 -7.2083 -7.2083 -6.8722 -6.8722 -6.4417 -6.4417 -6.3842 -6.3842 -6.0959 -6.0959 -5.9988 -5.9988 -5.8708 -5.8708 -5.8625 -5.8625 4.8779 4.8779 4.9105 4.9105 5.1776 5.1776 5.2039 5.2039 5.6746 5.6746 5.8140 5.8140 6.6079 6.6079 6.7685 6.7685 7.0045 7.0045 7.0896 7.0896 7.4457 7.4457 7.5713 7.5713 7.7215 7.7215 7.8710 7.8710 7.9888 7.9888 8.1947 8.1947 8.2513 8.2513 8.7443 8.7443 13.0915 13.0915 14.2478 14.2478 14.5079 14.5079 15.3517 15.3517 15.3818 15.3818 15.4491 15.4492 15.5853 15.5853 15.6178 15.6179 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 0.0000 0.0000 0.0000 0.0000 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 11.1374 ev ! total energy = -560.42349085 Ry Harris-Foulkes estimate = -560.42349085 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.37369674 Ry hartree contribution = 112.26165840 Ry xc contribution = -140.89884458 Ry ewald contribution = -393.41260793 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sr2YTaO6.save init_run : 2.38s CPU 2.48s WALL ( 1 calls) electrons : 71.07s CPU 72.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.90s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 61.58s CPU 62.30s WALL ( 10 calls) sum_band : 8.16s CPU 8.23s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.30s CPU 1.32s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 399 calls) cegterg : 60.03s CPU 60.65s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.04s WALL ( 190 calls) addusdens : 1.05s CPU 1.07s WALL ( 10 calls) Called by *egterg: h_psi : 34.07s CPU 34.50s WALL ( 1121 calls) s_psi : 2.34s CPU 2.34s WALL ( 1121 calls) g_psi : 0.06s CPU 0.07s WALL ( 912 calls) cdiaghg : 18.76s CPU 19.01s WALL ( 1102 calls) cegterg:over : 2.27s CPU 2.31s WALL ( 912 calls) cegterg:upda : 2.04s CPU 1.93s WALL ( 912 calls) cegterg:last : 0.74s CPU 0.72s WALL ( 208 calls) cdiaghg:chol : 1.19s CPU 1.14s WALL ( 1102 calls) cdiaghg:inve : 0.83s CPU 0.85s WALL ( 1102 calls) cdiaghg:para : 1.45s CPU 1.51s WALL ( 2204 calls) Called by h_psi: h_psi:vloc : 28.79s CPU 29.18s WALL ( 1121 calls) h_psi:vnl : 5.20s CPU 5.23s WALL ( 1121 calls) add_vuspsi : 2.74s CPU 2.74s WALL ( 1121 calls) General routines calbec : 3.26s CPU 3.30s WALL ( 1311 calls) fft : 0.15s CPU 0.12s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 31.54s CPU 31.88s WALL ( 257476 calls) interpolate : 0.05s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 9.56s CPU 9.68s WALL ( 257885 calls) PWSCF : 1m18.19s CPU 1m21.10s WALL This run was terminated on: 21: 1: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=