Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:41 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 75 43 12 2590 1134 172 Max 76 44 13 2595 1158 177 Sum 2713 1573 439 93321 41151 6231 bravais-lattice index = 14 lattice parameter (alat) = 11.0226 a.u. unit-cell volume = 946.9792 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.022628 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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) Sb 5.00 121.76000 Sb( 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: 93321 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 41151 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 290, 86) NL pseudopotentials 0.49 Mb ( 145, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2591) G-vector shells 0.00 Mb ( 596) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 290, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 220, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.98014, renormalised to 72.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 69.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 10.8 secs total energy = -437.43692651 Ry Harris-Foulkes estimate = -439.94801219 Ry estimated scf accuracy < 3.30980657 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 5.4 total cpu time spent up to now is 18.3 secs total energy = -438.19063319 Ry Harris-Foulkes estimate = -440.76252255 Ry estimated scf accuracy < 5.88254141 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 5.1 total cpu time spent up to now is 24.5 secs total energy = -439.25821503 Ry Harris-Foulkes estimate = -439.26578989 Ry estimated scf accuracy < 0.02234536 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 8.5 total cpu time spent up to now is 34.3 secs total energy = -439.31694736 Ry Harris-Foulkes estimate = -439.32076928 Ry estimated scf accuracy < 0.01080131 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 6.4 total cpu time spent up to now is 40.7 secs total energy = -439.31848759 Ry Harris-Foulkes estimate = -439.31870405 Ry estimated scf accuracy < 0.00044015 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 6.1 total cpu time spent up to now is 48.5 secs total energy = -439.31863890 Ry Harris-Foulkes estimate = -439.31864221 Ry estimated scf accuracy < 0.00000892 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.3 total cpu time spent up to now is 54.1 secs total energy = -439.31864121 Ry Harris-Foulkes estimate = -439.31864172 Ry estimated scf accuracy < 0.00000241 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 3.2 total cpu time spent up to now is 59.6 secs total energy = -439.31864274 Ry Harris-Foulkes estimate = -439.31864214 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-10, avg # of iterations = 3.3 total cpu time spent up to now is 64.6 secs total energy = -439.31863752 Ry Harris-Foulkes estimate = -439.31864293 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -439.31864094 Ry Harris-Foulkes estimate = -439.31864087 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 3.2 total cpu time spent up to now is 75.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -30.2818 -30.2818 -24.8115 -24.8115 -24.7850 -24.7850 -12.0628 -12.0628 -10.9769 -10.9769 -10.9769 -10.9769 -9.4259 -9.4259 -7.6800 -7.6800 -7.6369 -7.6369 -7.4632 -7.4632 -7.4632 -7.4632 -7.3157 -7.3157 -7.0946 -7.0946 -7.0946 -7.0946 -6.5602 -6.5602 -6.5602 -6.5602 -6.3584 -6.3584 -6.3584 -6.3584 0.7271 0.7271 4.6479 4.6479 4.9997 4.9997 4.9997 4.9997 5.5402 5.5402 5.6022 5.6022 5.6022 5.6022 6.1584 6.1584 6.1584 6.1584 7.4533 7.4533 7.4534 7.4534 7.4690 7.4690 7.6766 7.6766 7.7564 7.7564 7.7564 7.7564 8.4686 8.4686 8.4867 8.4867 8.4867 8.4867 12.2895 12.2895 13.5767 13.5767 13.5767 13.5767 14.2604 14.2604 14.2604 14.2604 14.3102 14.3102 14.4464 14.4465 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 0.0000 0.0000 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 ( 5126 PWs) bands (ev): -30.2817 -30.2817 -24.8090 -24.8090 -24.7874 -24.7874 -12.0692 -12.0692 -11.0313 -11.0313 -10.9614 -10.9614 -9.2544 -9.2544 -7.9404 -7.9404 -7.8156 -7.8156 -7.7428 -7.7428 -7.4593 -7.4593 -7.3987 -7.3987 -6.8542 -6.8542 -6.7820 -6.7820 -6.4756 -6.4756 -6.4342 -6.4342 -6.3620 -6.3620 -6.3444 -6.3444 1.0145 1.0145 4.3041 4.3041 4.5560 4.5560 4.6147 4.6147 5.5619 5.5619 5.6668 5.6668 5.6996 5.6996 6.5768 6.5768 6.6241 6.6241 7.1631 7.1631 7.1674 7.1674 7.1966 7.1966 7.5432 7.5432 7.7416 7.7416 7.7885 7.7885 8.2540 8.2540 8.2707 8.2707 8.3774 8.3774 12.8558 12.8558 13.9236 13.9236 13.9365 13.9365 14.3194 14.3194 14.5138 14.5138 14.5142 14.5142 14.8126 14.8126 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 0.0000 0.0000 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 ( 5177 PWs) bands (ev): -30.2815 -30.2815 -24.8022 -24.8022 -24.7939 -24.7939 -12.0819 -12.0819 -11.1060 -11.1060 -10.9349 -10.9349 -8.8075 -8.8075 -8.2259 -8.2259 -8.1777 -8.1777 -8.1155 -8.1155 -7.5483 -7.5483 -7.3488 -7.3488 -6.6326 -6.6326 -6.5919 -6.5919 -6.3747 -6.3747 -6.2859 -6.2859 -6.2687 -6.2687 -6.2449 -6.2449 1.5739 1.5739 3.8464 3.8464 4.0481 4.0481 4.0984 4.0984 5.6715 5.6715 5.9733 5.9733 5.9958 5.9958 6.2901 6.2901 6.4927 6.4927 6.5026 6.5026 7.2307 7.2307 7.2872 7.2872 7.7037 7.7037 7.7475 7.7475 7.7609 7.7609 7.9433 7.9433 7.9688 7.9688 8.1283 8.1283 13.7697 13.7697 14.4669 14.4669 14.4733 14.4733 14.5766 14.5766 15.0062 15.0062 15.0088 15.0088 15.1683 15.1683 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 0.0000 0.0000 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 ( 5126 PWs) bands (ev): -30.2817 -30.2817 -24.8090 -24.8090 -24.7874 -24.7874 -12.0692 -12.0692 -11.0313 -11.0313 -10.9614 -10.9614 -9.2544 -9.2544 -7.9404 -7.9404 -7.8156 -7.8156 -7.7428 -7.7428 -7.4593 -7.4593 -7.3987 -7.3987 -6.8542 -6.8542 -6.7820 -6.7820 -6.4756 -6.4756 -6.4342 -6.4342 -6.3620 -6.3620 -6.3444 -6.3444 1.0145 1.0145 4.3041 4.3041 4.5560 4.5560 4.6147 4.6147 5.5619 5.5619 5.6668 5.6668 5.6996 5.6996 6.5768 6.5768 6.6241 6.6241 7.1631 7.1631 7.1675 7.1675 7.1966 7.1966 7.5432 7.5432 7.7416 7.7416 7.7885 7.7885 8.2540 8.2540 8.2707 8.2707 8.3774 8.3774 12.8558 12.8558 13.9236 13.9236 13.9365 13.9365 14.3194 14.3194 14.5138 14.5138 14.5142 14.5142 14.8125 14.8125 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 0.0000 0.0000 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 ( 5133 PWs) bands (ev): -30.2816 -30.2816 -24.8085 -24.8085 -24.7879 -24.7879 -12.0695 -12.0695 -11.0062 -11.0062 -10.9928 -10.9928 -9.2867 -9.2867 -8.0939 -8.0939 -7.7251 -7.7251 -7.5419 -7.5419 -7.4548 -7.4548 -7.4011 -7.4011 -7.0366 -7.0366 -6.7659 -6.7659 -6.4619 -6.4619 -6.3997 -6.3997 -6.3530 -6.3530 -6.3029 -6.3029 0.9977 0.9977 4.0183 4.0183 4.7640 4.7640 4.9580 4.9580 5.3329 5.3329 5.8117 5.8117 5.8299 5.8299 6.1530 6.1530 6.7817 6.7817 7.2195 7.2195 7.2497 7.2497 7.2675 7.2675 7.3487 7.3487 7.5894 7.5894 7.6379 7.6379 8.1195 8.1195 8.1362 8.1362 8.4569 8.4569 12.9092 12.9092 14.0632 14.0632 14.1047 14.1047 14.5082 14.5082 14.5648 14.5648 14.6191 14.6191 14.6628 14.6628 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 0.0000 0.0000 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 ( 5137 PWs) bands (ev): -30.2815 -30.2815 -24.8040 -24.8040 -24.7921 -24.7921 -12.0774 -12.0774 -11.0679 -11.0679 -10.9676 -10.9676 -9.1708 -9.1708 -8.1984 -8.1984 -7.9189 -7.9189 -7.7778 -7.7778 -7.4924 -7.4924 -7.3463 -7.3463 -6.8619 -6.8619 -6.6788 -6.6788 -6.3674 -6.3674 -6.3431 -6.3431 -6.2578 -6.2578 -6.2118 -6.2118 1.1960 1.1960 4.0096 4.0096 4.4160 4.4160 4.5754 4.5754 5.2966 5.2966 6.0669 6.0669 6.0963 6.0963 6.4106 6.4106 6.5384 6.5384 6.6928 6.6928 6.9992 6.9992 7.2622 7.2622 7.4762 7.4762 7.5342 7.5342 7.6386 7.6386 7.7234 7.7234 7.7750 7.7750 8.3090 8.3090 13.2934 13.2934 14.6098 14.6098 14.6292 14.6292 14.8550 14.8550 14.9921 14.9921 15.0869 15.0869 15.2767 15.2767 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 0.0000 0.0000 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 ( 5150 PWs) bands (ev): -30.2814 -30.2814 -24.7989 -24.7989 -24.7972 -24.7972 -12.0821 -12.0821 -11.0960 -11.0960 -10.9578 -10.9578 -8.9484 -8.9484 -8.4141 -8.4141 -8.1742 -8.1742 -7.7276 -7.7276 -7.4782 -7.4782 -7.3390 -7.3390 -6.7901 -6.7901 -6.6242 -6.6242 -6.3455 -6.3455 -6.3014 -6.3014 -6.2286 -6.2286 -6.1695 -6.1695 1.3802 1.3802 3.9045 3.9045 4.0682 4.0682 4.5271 4.5271 5.6283 5.6283 5.7834 5.7834 6.0660 6.0660 6.4673 6.4673 6.5525 6.5525 6.5698 6.5698 7.0033 7.0033 7.2374 7.2374 7.3947 7.3947 7.4719 7.4719 7.6816 7.6816 7.7733 7.7733 7.8926 7.8926 8.0278 8.0278 13.5651 13.5651 14.7862 14.7862 14.9533 14.9533 15.0436 15.0436 15.2044 15.2044 15.4284 15.4284 15.5074 15.5075 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 0.0000 0.0000 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 ( 5142 PWs) bands (ev): -30.2815 -30.2815 -24.8053 -24.8053 -24.7909 -24.7909 -12.0761 -12.0761 -11.0683 -11.0683 -10.9607 -10.9607 -9.0671 -9.0671 -8.2013 -8.2013 -8.1585 -8.1585 -7.6421 -7.6421 -7.4581 -7.4581 -7.2934 -7.2934 -6.9870 -6.9870 -6.5539 -6.5539 -6.4143 -6.4143 -6.3514 -6.3514 -6.3005 -6.3005 -6.2638 -6.2638 1.2773 1.2773 3.9203 3.9203 4.0888 4.0888 4.8106 4.8106 5.5574 5.5574 5.7576 5.7576 6.0154 6.0154 6.3044 6.3044 6.6428 6.6428 7.0694 7.0694 7.0915 7.0915 7.0938 7.0938 7.4381 7.4381 7.5590 7.5590 7.7523 7.7523 7.9947 7.9947 8.0455 8.0455 8.2283 8.2283 13.3840 13.3840 14.2513 14.2513 14.5941 14.5941 14.6757 14.6757 14.7575 14.7575 14.8909 14.8909 15.0772 15.0772 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 0.0000 0.0000 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 ( 5177 PWs) bands (ev): -30.2815 -30.2815 -24.8022 -24.8022 -24.7939 -24.7939 -12.0819 -12.0819 -11.1060 -11.1060 -10.9349 -10.9349 -8.8075 -8.8075 -8.2259 -8.2259 -8.1777 -8.1777 -8.1155 -8.1155 -7.5483 -7.5483 -7.3488 -7.3488 -6.6326 -6.6326 -6.5919 -6.5919 -6.3747 -6.3747 -6.2859 -6.2859 -6.2687 -6.2687 -6.2449 -6.2449 1.5739 1.5739 3.8464 3.8464 4.0481 4.0481 4.0984 4.0984 5.6715 5.6715 5.9733 5.9733 5.9958 5.9958 6.2901 6.2901 6.4927 6.4927 6.5026 6.5026 7.2307 7.2307 7.2872 7.2872 7.7037 7.7037 7.7475 7.7475 7.7609 7.7609 7.9433 7.9433 7.9688 7.9688 8.1283 8.1283 13.7697 13.7697 14.4669 14.4669 14.4733 14.4733 14.5766 14.5766 15.0062 15.0062 15.0089 15.0089 15.1683 15.1684 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 0.0000 0.0000 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 ( 5137 PWs) bands (ev): -30.2815 -30.2815 -24.8040 -24.8040 -24.7921 -24.7921 -12.0774 -12.0774 -11.0679 -11.0679 -10.9676 -10.9676 -9.1708 -9.1708 -8.1984 -8.1984 -7.9189 -7.9189 -7.7778 -7.7778 -7.4924 -7.4924 -7.3463 -7.3463 -6.8619 -6.8619 -6.6788 -6.6788 -6.3674 -6.3674 -6.3431 -6.3431 -6.2578 -6.2578 -6.2118 -6.2118 1.1960 1.1960 4.0096 4.0096 4.4160 4.4160 4.5754 4.5754 5.2966 5.2966 6.0669 6.0669 6.0963 6.0963 6.4106 6.4106 6.5384 6.5384 6.6928 6.6928 6.9992 6.9992 7.2622 7.2622 7.4762 7.4762 7.5342 7.5342 7.6386 7.6386 7.7234 7.7234 7.7750 7.7750 8.3090 8.3090 13.2934 13.2934 14.6098 14.6098 14.6292 14.6292 14.8550 14.8550 14.9921 14.9921 15.0869 15.0869 15.2769 15.2769 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 0.0000 0.0000 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 ( 5145 PWs) bands (ev): -30.2814 -30.2814 -24.8035 -24.8035 -24.7925 -24.7925 -12.0757 -12.0757 -11.0183 -11.0183 -11.0085 -11.0085 -9.4823 -9.4823 -7.9075 -7.9075 -7.7838 -7.7838 -7.5588 -7.5588 -7.4453 -7.4453 -7.4411 -7.4411 -6.9708 -6.9708 -6.9376 -6.9376 -6.3854 -6.3854 -6.2779 -6.2779 -6.2002 -6.2002 -6.1659 -6.1659 0.8436 0.8436 4.5467 4.5467 4.7828 4.7828 4.9457 4.9457 4.9547 4.9547 6.1446 6.1446 6.3449 6.3449 6.3459 6.3459 6.4840 6.4840 6.8835 6.8835 6.8888 6.8888 6.9383 6.9383 6.9724 6.9724 7.2821 7.2821 7.2956 7.2956 7.5211 7.5211 7.5640 7.5640 8.4185 8.4185 12.7541 12.7541 14.8489 14.8489 14.9758 14.9758 15.1748 15.1748 15.2697 15.2697 15.5176 15.5176 15.5508 15.5508 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 0.0000 0.0000 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 ( 5176 PWs) bands (ev): -30.2814 -30.2814 -24.8009 -24.8009 -24.7951 -24.7951 -12.0786 -12.0786 -11.0477 -11.0477 -10.9968 -10.9968 -9.3790 -9.3790 -8.1296 -8.1296 -7.9406 -7.9406 -7.5437 -7.5437 -7.3777 -7.3777 -7.3013 -7.3013 -7.0406 -7.0406 -6.8107 -6.8107 -6.3577 -6.3577 -6.2742 -6.2742 -6.1932 -6.1932 -6.1512 -6.1512 0.9375 0.9375 4.3775 4.3775 4.5480 4.5480 4.9046 4.9046 5.1121 5.1121 6.2253 6.2253 6.3829 6.3829 6.4159 6.4159 6.5974 6.5974 6.6015 6.6015 6.7432 6.7432 6.9622 6.9622 7.1254 7.1254 7.2322 7.2322 7.3293 7.3293 7.4048 7.4048 7.5859 7.5859 8.2912 8.2912 12.9089 12.9089 15.1628 15.1628 15.2554 15.2554 15.3353 15.3353 15.5595 15.5595 15.6890 15.6890 15.7056 15.7056 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 0.0000 0.0000 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 ( 5150 PWs) bands (ev): -30.2814 -30.2814 -24.7989 -24.7989 -24.7972 -24.7972 -12.0821 -12.0821 -11.0960 -11.0960 -10.9578 -10.9578 -8.9484 -8.9484 -8.4141 -8.4141 -8.1742 -8.1742 -7.7276 -7.7276 -7.4782 -7.4782 -7.3390 -7.3390 -6.7901 -6.7901 -6.6242 -6.6242 -6.3455 -6.3455 -6.3014 -6.3014 -6.2286 -6.2286 -6.1695 -6.1695 1.3802 1.3802 3.9045 3.9045 4.0682 4.0682 4.5271 4.5271 5.6283 5.6283 5.7834 5.7834 6.0660 6.0660 6.4673 6.4673 6.5525 6.5525 6.5698 6.5698 7.0033 7.0033 7.2374 7.2374 7.3947 7.3947 7.4719 7.4719 7.6816 7.6816 7.7733 7.7733 7.8926 7.8926 8.0278 8.0278 13.5651 13.5651 14.7862 14.7862 14.9533 14.9533 15.0436 15.0436 15.2044 15.2044 15.4284 15.4284 15.5075 15.5075 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 0.0000 0.0000 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 ( 5137 PWs) bands (ev): -30.2815 -30.2815 -24.8040 -24.8040 -24.7921 -24.7921 -12.0774 -12.0774 -11.0679 -11.0679 -10.9676 -10.9676 -9.1708 -9.1708 -8.1984 -8.1984 -7.9189 -7.9189 -7.7778 -7.7778 -7.4924 -7.4924 -7.3463 -7.3463 -6.8619 -6.8619 -6.6788 -6.6788 -6.3674 -6.3674 -6.3431 -6.3431 -6.2578 -6.2578 -6.2118 -6.2118 1.1960 1.1960 4.0096 4.0096 4.4160 4.4160 4.5754 4.5754 5.2966 5.2966 6.0669 6.0669 6.0963 6.0963 6.4106 6.4106 6.5384 6.5384 6.6928 6.6928 6.9992 6.9992 7.2622 7.2622 7.4762 7.4762 7.5342 7.5342 7.6386 7.6386 7.7234 7.7234 7.7750 7.7750 8.3090 8.3090 13.2934 13.2934 14.6098 14.6098 14.6292 14.6292 14.8550 14.8550 14.9921 14.9921 15.0869 15.0869 15.2768 15.2768 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 0.0000 0.0000 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 ( 5142 PWs) bands (ev): -30.2815 -30.2815 -24.8053 -24.8053 -24.7909 -24.7909 -12.0761 -12.0761 -11.0683 -11.0683 -10.9607 -10.9607 -9.0671 -9.0671 -8.2013 -8.2013 -8.1585 -8.1585 -7.6421 -7.6421 -7.4581 -7.4581 -7.2934 -7.2934 -6.9870 -6.9870 -6.5539 -6.5539 -6.4143 -6.4143 -6.3514 -6.3514 -6.3005 -6.3005 -6.2638 -6.2638 1.2773 1.2773 3.9203 3.9203 4.0888 4.0888 4.8106 4.8106 5.5574 5.5574 5.7576 5.7576 6.0154 6.0154 6.3044 6.3044 6.6428 6.6428 7.0694 7.0694 7.0915 7.0915 7.0938 7.0938 7.4381 7.4381 7.5590 7.5590 7.7523 7.7523 7.9947 7.9947 8.0455 8.0455 8.2283 8.2283 13.3840 13.3840 14.2513 14.2513 14.5941 14.5941 14.6757 14.6757 14.7575 14.7575 14.8909 14.8909 15.0772 15.0773 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 0.0000 0.0000 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 ( 5162 PWs) bands (ev): -30.2814 -30.2814 -24.8003 -24.8003 -24.7957 -24.7957 -12.0797 -12.0797 -11.0637 -11.0637 -10.9890 -10.9890 -9.2058 -9.2058 -8.3971 -8.3971 -7.8588 -7.8588 -7.6299 -7.6299 -7.4300 -7.4300 -7.2763 -7.2763 -7.0004 -7.0004 -6.6996 -6.6996 -6.3326 -6.3326 -6.3059 -6.3059 -6.2130 -6.2130 -6.1631 -6.1631 1.1052 1.1052 3.9723 3.9723 4.5223 4.5223 4.7989 4.7989 5.4084 5.4084 5.7950 5.7950 6.3553 6.3553 6.4251 6.4251 6.5919 6.5919 6.8156 6.8156 6.8385 6.8385 7.0584 7.0584 7.1301 7.1301 7.3196 7.3196 7.4062 7.4062 7.4861 7.4861 7.8147 7.8147 8.1527 8.1527 13.1840 13.1840 15.0329 15.0329 15.3214 15.3214 15.3740 15.3740 15.4066 15.4066 15.4234 15.4235 15.7140 15.7143 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 0.0000 0.0000 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 ( 5150 PWs) bands (ev): -30.2814 -30.2814 -24.7989 -24.7989 -24.7972 -24.7972 -12.0821 -12.0821 -11.0960 -11.0960 -10.9578 -10.9578 -8.9484 -8.9484 -8.4141 -8.4141 -8.1742 -8.1742 -7.7276 -7.7276 -7.4782 -7.4782 -7.3390 -7.3390 -6.7901 -6.7901 -6.6242 -6.6242 -6.3455 -6.3455 -6.3014 -6.3014 -6.2286 -6.2286 -6.1695 -6.1695 1.3802 1.3802 3.9045 3.9045 4.0682 4.0682 4.5271 4.5271 5.6283 5.6283 5.7834 5.7834 6.0660 6.0660 6.4673 6.4673 6.5525 6.5525 6.5698 6.5698 7.0033 7.0033 7.2374 7.2374 7.3947 7.3947 7.4719 7.4719 7.6816 7.6816 7.7733 7.7733 7.8926 7.8926 8.0278 8.0278 13.5651 13.5651 14.7862 14.7862 14.9533 14.9533 15.0436 15.0436 15.2044 15.2044 15.4284 15.4284 15.5075 15.5075 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 0.0000 0.0000 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 ( 5162 PWs) bands (ev): -30.2814 -30.2814 -24.8003 -24.8003 -24.7957 -24.7957 -12.0797 -12.0797 -11.0637 -11.0637 -10.9890 -10.9890 -9.2058 -9.2058 -8.3971 -8.3971 -7.8588 -7.8588 -7.6299 -7.6299 -7.4300 -7.4300 -7.2763 -7.2763 -7.0004 -7.0004 -6.6996 -6.6996 -6.3326 -6.3326 -6.3059 -6.3059 -6.2130 -6.2130 -6.1631 -6.1631 1.1052 1.1052 3.9723 3.9723 4.5223 4.5223 4.7989 4.7989 5.4084 5.4084 5.7950 5.7950 6.3553 6.3553 6.4251 6.4251 6.5919 6.5919 6.8156 6.8156 6.8385 6.8385 7.0584 7.0584 7.1301 7.1301 7.3196 7.3196 7.4062 7.4062 7.4861 7.4861 7.8147 7.8147 8.1527 8.1527 13.1840 13.1840 15.0329 15.0329 15.3214 15.3214 15.3740 15.3740 15.4066 15.4066 15.4234 15.4234 15.7140 15.7140 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 0.0000 0.0000 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 ( 5176 PWs) bands (ev): -30.2814 -30.2814 -24.8009 -24.8009 -24.7951 -24.7951 -12.0786 -12.0786 -11.0477 -11.0477 -10.9968 -10.9968 -9.3790 -9.3790 -8.1296 -8.1296 -7.9406 -7.9406 -7.5437 -7.5437 -7.3777 -7.3777 -7.3013 -7.3013 -7.0406 -7.0406 -6.8107 -6.8107 -6.3577 -6.3577 -6.2742 -6.2742 -6.1932 -6.1932 -6.1512 -6.1512 0.9375 0.9375 4.3775 4.3775 4.5480 4.5480 4.9046 4.9046 5.1121 5.1121 6.2253 6.2253 6.3829 6.3829 6.4159 6.4159 6.5974 6.5974 6.6015 6.6015 6.7432 6.7432 6.9622 6.9622 7.1254 7.1254 7.2322 7.2322 7.3293 7.3293 7.4048 7.4048 7.5859 7.5859 8.2912 8.2912 12.9089 12.9089 15.1628 15.1628 15.2554 15.2554 15.3353 15.3353 15.5595 15.5595 15.6890 15.6890 15.7056 15.7056 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 0.0000 0.0000 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 9.9852 ev ! total energy = -439.31864097 Ry Harris-Foulkes estimate = -439.31864096 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.49548011 Ry hartree contribution = 83.15585879 Ry xc contribution = -112.67493579 Ry ewald contribution = -330.30408386 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Sr2YSbO6.save init_run : 2.08s CPU 2.20s WALL ( 1 calls) electrons : 68.74s CPU 69.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.71s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.14s CPU 59.78s WALL ( 11 calls) sum_band : 8.18s CPU 8.25s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.36s CPU 1.41s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 437 calls) cegterg : 57.54s CPU 58.11s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.12s WALL ( 209 calls) addusdens : 1.12s CPU 1.12s WALL ( 11 calls) Called by *egterg: h_psi : 33.45s CPU 33.92s WALL ( 1225 calls) s_psi : 2.29s CPU 2.24s WALL ( 1225 calls) g_psi : 0.04s CPU 0.06s WALL ( 997 calls) cdiaghg : 17.40s CPU 17.54s WALL ( 1206 calls) cegterg:over : 2.07s CPU 2.09s WALL ( 997 calls) cegterg:upda : 1.90s CPU 1.86s WALL ( 997 calls) cegterg:last : 0.59s CPU 0.58s WALL ( 223 calls) cdiaghg:chol : 1.14s CPU 1.04s WALL ( 1206 calls) cdiaghg:inve : 0.76s CPU 0.74s WALL ( 1206 calls) cdiaghg:para : 1.35s CPU 1.37s WALL ( 2412 calls) Called by h_psi: h_psi:vloc : 28.39s CPU 28.74s WALL ( 1225 calls) h_psi:vnl : 4.97s CPU 5.07s WALL ( 1225 calls) add_vuspsi : 2.62s CPU 2.61s WALL ( 1225 calls) General routines calbec : 3.13s CPU 3.24s WALL ( 1434 calls) fft : 0.13s CPU 0.13s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 31.11s CPU 31.40s WALL ( 254052 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 9.41s CPU 9.78s WALL ( 254500 calls) PWSCF : 1m15.27s CPU 1m17.76s WALL This run was terminated on: 21: 0:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=