Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:13: 3 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 78 45 12 2742 1208 181 Max 80 46 13 2744 1226 187 Sum 2839 1639 463 98741 43799 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2431 a.u. unit-cell volume = 1004.9490 (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)= 11.243107 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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. # 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 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: 98741 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43799 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 324, 86) NL pseudopotentials 0.55 Mb ( 162, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2743) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 324, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 222, 2, 86) 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 71.96126, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 78.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 10.9 secs total energy = -419.53246910 Ry Harris-Foulkes estimate = -424.15788077 Ry estimated scf accuracy < 5.83756786 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-03, avg # of iterations = 5.5 total cpu time spent up to now is 19.4 secs total energy = -415.67021453 Ry Harris-Foulkes estimate = -428.22934742 Ry estimated scf accuracy < 40.76689459 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-03, avg # of iterations = 5.0 total cpu time spent up to now is 26.5 secs total energy = -422.80883098 Ry Harris-Foulkes estimate = -423.27435802 Ry estimated scf accuracy < 1.23506161 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 5.9 total cpu time spent up to now is 32.2 secs total energy = -422.88875349 Ry Harris-Foulkes estimate = -422.95909862 Ry estimated scf accuracy < 0.56075078 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 2.5 total cpu time spent up to now is 36.5 secs total energy = -422.76082490 Ry Harris-Foulkes estimate = -422.90611596 Ry estimated scf accuracy < 0.40668962 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 4.5 total cpu time spent up to now is 41.5 secs total energy = -422.71570578 Ry Harris-Foulkes estimate = -422.78051257 Ry estimated scf accuracy < 0.14850983 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.3 total cpu time spent up to now is 47.3 secs total energy = -422.73842502 Ry Harris-Foulkes estimate = -422.74115213 Ry estimated scf accuracy < 0.01454821 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 6.0 total cpu time spent up to now is 53.9 secs total energy = -422.73859003 Ry Harris-Foulkes estimate = -422.74053988 Ry estimated scf accuracy < 0.00732263 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 4.7 total cpu time spent up to now is 59.0 secs total energy = -422.73779642 Ry Harris-Foulkes estimate = -422.73914269 Ry estimated scf accuracy < 0.00275463 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 6.2 total cpu time spent up to now is 66.0 secs total energy = -422.73862851 Ry Harris-Foulkes estimate = -422.73867824 Ry estimated scf accuracy < 0.00039646 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 1.7 total cpu time spent up to now is 70.0 secs total energy = -422.73853042 Ry Harris-Foulkes estimate = -422.73864074 Ry estimated scf accuracy < 0.00027471 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 4.3 total cpu time spent up to now is 75.5 secs total energy = -422.73859090 Ry Harris-Foulkes estimate = -422.73859116 Ry estimated scf accuracy < 0.00000929 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 5.2 total cpu time spent up to now is 82.8 secs total energy = -422.73858738 Ry Harris-Foulkes estimate = -422.73859643 Ry estimated scf accuracy < 0.00002103 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.1 total cpu time spent up to now is 88.5 secs total energy = -422.73859182 Ry Harris-Foulkes estimate = -422.73859238 Ry estimated scf accuracy < 0.00000136 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.5 total cpu time spent up to now is 93.4 secs total energy = -422.73859214 Ry Harris-Foulkes estimate = -422.73859216 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 4.8 total cpu time spent up to now is 100.6 secs total energy = -422.73859220 Ry Harris-Foulkes estimate = -422.73859220 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 2.2 total cpu time spent up to now is 104.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -34.7191 -34.7191 -15.5496 -15.5496 -15.5397 -15.5397 -14.6730 -14.6730 -14.0675 -14.0675 -14.0675 -14.0675 -8.9963 -8.9963 -8.7589 -8.7589 -8.7589 -8.7589 -7.6310 -7.6310 -7.6310 -7.6310 -5.5843 -5.5843 -3.0290 -3.0290 -1.6602 -1.6602 -1.6602 -1.6602 1.9280 1.9280 2.3559 2.3559 3.8780 3.8780 3.8780 3.8780 4.6888 4.6888 4.7658 4.7658 4.7658 4.7658 5.5707 5.5707 5.5707 5.5707 7.0465 7.0465 7.1604 7.1604 7.1604 7.1604 7.4818 7.4818 7.4818 7.4818 7.4968 7.4968 8.4610 8.4610 8.4790 8.4790 8.4790 8.4790 8.8303 8.8303 11.5935 11.5935 11.5935 11.5935 11.6174 11.6174 11.7271 11.7271 11.7271 11.7271 11.7428 11.7428 12.4328 12.4328 12.6561 12.6561 12.6772 12.6772 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 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 ( 5486 PWs) bands (ev): -34.7190 -34.7190 -15.5750 -15.5750 -15.4496 -15.4496 -14.7756 -14.7756 -14.0688 -14.0688 -14.0618 -14.0618 -8.8676 -8.8676 -8.6733 -8.6733 -8.5487 -8.5487 -7.8050 -7.8050 -7.7721 -7.7721 -6.0970 -6.0970 -2.5395 -2.5395 -1.2975 -1.2975 -1.1200 -1.1200 1.2326 1.2326 2.0965 2.0965 2.6765 2.6765 3.0434 3.0434 4.8935 4.8935 4.9453 4.9453 5.2187 5.2187 6.5302 6.5302 6.7719 6.7719 6.9369 6.9369 7.0017 7.0017 7.0733 7.0733 7.3000 7.3000 7.3210 7.3210 7.5652 7.5652 8.3649 8.3649 8.3818 8.3818 8.4248 8.4248 9.2251 9.2251 11.1581 11.1581 11.6574 11.6574 11.7074 11.7074 11.7835 11.7835 12.0530 12.0530 12.1059 12.1059 12.1105 12.1105 12.1597 12.1597 12.4184 12.4184 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 0.0000 0.0000 0.0000 0.0000 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 ( 5468 PWs) bands (ev): -34.7190 -34.7190 -15.5722 -15.5722 -15.2719 -15.2719 -15.0196 -15.0196 -14.0710 -14.0710 -14.0467 -14.0467 -8.5786 -8.5786 -8.4340 -8.4340 -8.1888 -8.1888 -8.0954 -8.0954 -7.9239 -7.9239 -7.0392 -7.0392 -1.4632 -1.4632 -0.3207 -0.3207 -0.1170 -0.1170 0.1143 0.1143 1.0671 1.0671 1.4755 1.4755 1.9843 1.9843 5.3420 5.3420 5.3906 5.3906 5.6176 5.6176 6.2903 6.2903 6.3087 6.3087 7.3105 7.3105 7.3493 7.3493 7.3882 7.3882 7.7195 7.7195 7.7594 7.7594 7.7838 7.7838 8.1538 8.1538 8.6227 8.6227 9.1057 9.1057 9.9884 9.9884 10.1131 10.1131 10.7594 10.7594 10.7800 10.7800 11.5106 11.5106 11.7235 11.7235 11.7598 11.7598 12.2164 12.2164 12.5807 12.5807 12.7021 12.7021 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 0.0265 0.0265 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 ( 5486 PWs) bands (ev): -34.7190 -34.7190 -15.5750 -15.5750 -15.4496 -15.4496 -14.7756 -14.7756 -14.0688 -14.0688 -14.0618 -14.0618 -8.8676 -8.8676 -8.6733 -8.6733 -8.5487 -8.5487 -7.8050 -7.8050 -7.7721 -7.7721 -6.0970 -6.0970 -2.5395 -2.5395 -1.2975 -1.2975 -1.1200 -1.1200 1.2326 1.2326 2.0965 2.0965 2.6765 2.6765 3.0434 3.0434 4.8935 4.8935 4.9453 4.9453 5.2187 5.2187 6.5302 6.5302 6.7719 6.7719 6.9369 6.9369 7.0017 7.0017 7.0733 7.0733 7.3000 7.3000 7.3210 7.3210 7.5652 7.5652 8.3649 8.3649 8.3818 8.3818 8.4248 8.4248 9.2251 9.2251 11.1581 11.1581 11.6574 11.6574 11.7074 11.7074 11.7835 11.7835 12.0530 12.0530 12.1059 12.1059 12.1105 12.1105 12.1597 12.1597 12.4184 12.4184 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 0.0000 0.0000 0.0000 0.0000 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 ( 5469 PWs) bands (ev): -34.7190 -34.7190 -15.5817 -15.5817 -15.4290 -15.4290 -14.7933 -14.7933 -14.0706 -14.0706 -14.0603 -14.0603 -8.9352 -8.9352 -8.7614 -8.7614 -8.2773 -8.2773 -8.0704 -8.0704 -7.6247 -7.6247 -6.0109 -6.0109 -2.7121 -2.7121 -1.6190 -1.6190 -0.4301 -0.4301 0.6349 0.6349 2.0309 2.0309 2.7356 2.7356 3.6532 3.6532 5.0469 5.0469 5.1737 5.1737 5.2207 5.2207 5.5655 5.5655 6.9299 6.9299 7.0070 7.0070 7.1598 7.1598 7.2028 7.2028 7.2468 7.2468 7.2997 7.2997 7.3104 7.3104 8.2417 8.2417 8.2887 8.2887 8.4566 8.4566 9.6056 9.6056 10.6329 10.6329 11.6824 11.6824 11.8426 11.8426 11.9927 11.9927 12.0002 12.0002 12.1369 12.1369 12.1837 12.1837 12.2375 12.2375 12.5206 12.5206 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 0.0000 0.0000 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -34.7190 -34.7190 -15.5803 -15.5803 -15.3110 -15.3110 -14.9562 -14.9562 -14.0695 -14.0695 -14.0507 -14.0507 -8.8123 -8.8123 -8.6460 -8.6460 -8.4723 -8.4723 -7.7768 -7.7768 -7.6866 -7.6866 -6.5228 -6.5228 -2.1852 -2.1852 -1.1583 -1.1583 -0.6445 -0.6445 0.8118 0.8118 1.7296 1.7296 1.9313 1.9313 2.7787 2.7787 5.2207 5.2207 5.5419 5.5419 5.7253 5.7253 6.3848 6.3848 6.6255 6.6255 6.7591 6.7591 6.9263 6.9263 7.2471 7.2471 7.4708 7.4708 7.5594 7.5594 7.6492 7.6492 8.0297 8.0297 8.3458 8.3458 8.4545 8.4545 9.3167 9.3167 10.6417 10.6417 11.1359 11.1359 11.5722 11.5722 11.8631 11.8631 12.0033 12.0033 12.1435 12.1435 12.2438 12.2438 12.4571 12.4571 12.5735 12.5735 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 0.0003 0.0003 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 ( 5463 PWs) bands (ev): -34.7190 -34.7190 -15.5738 -15.5738 -15.1819 -15.1819 -15.1152 -15.1152 -14.0666 -14.0666 -14.0460 -14.0460 -8.7673 -8.7673 -8.5283 -8.5283 -8.3168 -8.3168 -8.1281 -8.1281 -7.3332 -7.3332 -7.0088 -7.0088 -1.7395 -1.7395 -1.1063 -1.1063 -0.0497 -0.0497 0.4547 0.4547 1.1963 1.1963 1.6684 1.6684 2.4329 2.4329 5.5278 5.5278 5.5469 5.5469 5.9435 5.9435 6.2298 6.2298 6.3606 6.3606 6.9604 6.9604 7.0893 7.0893 7.1203 7.1203 7.6447 7.6447 7.6520 7.6520 7.7395 7.7395 8.0617 8.0617 8.2972 8.2972 8.8602 8.8602 9.7668 9.7668 10.3162 10.3162 10.7103 10.7103 11.1856 11.1856 11.7021 11.7021 11.8206 11.8206 12.0019 12.0019 12.2729 12.2729 12.5063 12.5063 12.6719 12.6719 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 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 ( 5484 PWs) bands (ev): -34.7190 -34.7190 -15.5768 -15.5768 -15.3527 -15.3527 -14.9100 -14.9100 -14.0663 -14.0663 -14.0563 -14.0563 -8.8737 -8.8737 -8.4875 -8.4875 -8.1530 -8.1530 -8.0885 -8.0885 -7.9180 -7.9180 -6.4564 -6.4564 -2.3294 -2.3294 -0.7738 -0.7738 -0.1020 -0.1020 0.2037 0.2037 1.3735 1.3735 1.8425 1.8425 3.1924 3.1924 5.0765 5.0765 5.4387 5.4387 5.5287 5.5287 6.3611 6.3611 6.5076 6.5076 6.8881 6.8881 7.0068 7.0068 7.0517 7.0517 7.5086 7.5086 7.6320 7.6320 7.7911 7.7911 8.2030 8.2030 8.2519 8.2519 8.7868 8.7868 9.9277 9.9277 10.2860 10.2860 11.0280 11.0280 11.5444 11.5444 11.8564 11.8564 12.0061 12.0061 12.0989 12.0989 12.2633 12.2633 12.2888 12.2888 12.5180 12.5180 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 0.0023 0.0023 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 ( 5468 PWs) bands (ev): -34.7190 -34.7190 -15.5722 -15.5722 -15.2719 -15.2719 -15.0196 -15.0196 -14.0710 -14.0710 -14.0468 -14.0468 -8.5786 -8.5786 -8.4340 -8.4340 -8.1888 -8.1888 -8.0954 -8.0954 -7.9239 -7.9239 -7.0392 -7.0392 -1.4632 -1.4632 -0.3207 -0.3207 -0.1170 -0.1170 0.1143 0.1143 1.0671 1.0671 1.4755 1.4755 1.9843 1.9843 5.3420 5.3420 5.3906 5.3906 5.6176 5.6176 6.2903 6.2903 6.3087 6.3087 7.3105 7.3105 7.3493 7.3493 7.3882 7.3882 7.7195 7.7195 7.7594 7.7594 7.7838 7.7838 8.1538 8.1538 8.6227 8.6227 9.1057 9.1057 9.9884 9.9884 10.1131 10.1131 10.7594 10.7594 10.7800 10.7800 11.5106 11.5106 11.7235 11.7235 11.7598 11.7598 12.2164 12.2164 12.5807 12.5807 12.7021 12.7021 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 0.0265 0.0265 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 ( 5465 PWs) bands (ev): -34.7190 -34.7190 -15.5803 -15.5803 -15.3110 -15.3110 -14.9562 -14.9562 -14.0695 -14.0695 -14.0507 -14.0507 -8.8123 -8.8123 -8.6460 -8.6460 -8.4723 -8.4723 -7.7768 -7.7768 -7.6866 -7.6866 -6.5228 -6.5228 -2.1852 -2.1852 -1.1583 -1.1583 -0.6445 -0.6445 0.8118 0.8118 1.7296 1.7296 1.9313 1.9313 2.7787 2.7787 5.2207 5.2207 5.5419 5.5419 5.7253 5.7253 6.3848 6.3848 6.6255 6.6255 6.7591 6.7591 6.9263 6.9263 7.2471 7.2471 7.4708 7.4708 7.5594 7.5594 7.6492 7.6492 8.0297 8.0297 8.3458 8.3458 8.4545 8.4545 9.3167 9.3167 10.6417 10.6417 11.1359 11.1359 11.5722 11.5722 11.8631 11.8631 12.0033 12.0033 12.1435 12.1435 12.2438 12.2438 12.4571 12.4571 12.5735 12.5735 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 0.0003 0.0003 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 ( 5478 PWs) bands (ev): -34.7190 -34.7190 -15.5911 -15.5911 -15.2838 -15.2838 -14.9675 -14.9675 -14.0757 -14.0757 -14.0437 -14.0437 -8.9239 -8.9239 -8.7996 -8.7996 -8.7654 -8.7654 -7.6144 -7.6144 -7.1735 -7.1735 -6.2129 -6.2129 -2.5648 -2.5648 -1.5771 -1.5771 -1.5505 -1.5505 1.3914 1.3914 2.3146 2.3146 2.4278 2.4278 3.4455 3.4455 5.3437 5.3437 5.5571 5.5571 6.0832 6.0832 6.1246 6.1246 6.5966 6.5966 6.6499 6.6499 6.9194 6.9194 7.1418 7.1418 7.1782 7.1782 7.2191 7.2191 7.5800 7.5800 7.6282 7.6282 7.6757 7.6757 8.4307 8.4307 8.4877 8.4877 10.7526 10.7526 11.5244 11.5244 11.8598 11.8598 12.0629 12.0629 12.0806 12.0806 12.1685 12.1685 12.3168 12.3168 12.5424 12.5424 12.5770 12.5770 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 0.0098 0.0098 0.0000 0.0000 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 ( 5462 PWs) bands (ev): -34.7190 -34.7190 -15.5835 -15.5835 -15.2214 -15.2214 -15.0539 -15.0539 -14.0702 -14.0702 -14.0420 -14.0420 -8.9074 -8.9074 -8.8096 -8.8096 -8.6493 -8.6493 -7.7709 -7.7709 -6.8888 -6.8888 -6.5949 -6.5949 -2.1087 -2.1087 -2.0146 -2.0146 -1.1121 -1.1121 1.3909 1.3909 1.7496 1.7496 2.6286 2.6286 2.9566 2.9566 5.4709 5.4709 5.9960 5.9960 6.2698 6.2698 6.4183 6.4183 6.4953 6.4953 6.6069 6.6069 6.6963 6.6963 6.9267 6.9267 7.0062 7.0062 7.3251 7.3251 7.4406 7.4406 7.4912 7.4912 8.3258 8.3258 8.3711 8.3711 8.6023 8.6023 10.7206 10.7206 11.4870 11.4870 11.7088 11.7088 12.0335 12.0335 12.0509 12.0509 12.0924 12.0924 12.2439 12.2439 12.3492 12.3492 12.6652 12.6652 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 0.1333 0.1333 0.0000 0.0000 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 ( 5463 PWs) bands (ev): -34.7190 -34.7190 -15.5738 -15.5738 -15.1819 -15.1819 -15.1152 -15.1152 -14.0666 -14.0666 -14.0460 -14.0460 -8.7673 -8.7673 -8.5283 -8.5283 -8.3168 -8.3168 -8.1281 -8.1281 -7.3332 -7.3332 -7.0088 -7.0088 -1.7395 -1.7395 -1.1063 -1.1063 -0.0497 -0.0497 0.4547 0.4547 1.1963 1.1963 1.6684 1.6684 2.4329 2.4329 5.5278 5.5278 5.5469 5.5469 5.9435 5.9435 6.2298 6.2298 6.3607 6.3607 6.9604 6.9604 7.0893 7.0893 7.1203 7.1203 7.6447 7.6447 7.6520 7.6520 7.7395 7.7395 8.0617 8.0617 8.2972 8.2972 8.8602 8.8602 9.7668 9.7668 10.3162 10.3162 10.7103 10.7103 11.1856 11.1856 11.7021 11.7021 11.8206 11.8206 12.0019 12.0019 12.2729 12.2729 12.5063 12.5063 12.6719 12.6719 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 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 ( 5465 PWs) bands (ev): -34.7190 -34.7190 -15.5803 -15.5803 -15.3110 -15.3110 -14.9562 -14.9562 -14.0695 -14.0695 -14.0507 -14.0507 -8.8123 -8.8123 -8.6460 -8.6460 -8.4723 -8.4723 -7.7768 -7.7768 -7.6866 -7.6866 -6.5228 -6.5228 -2.1852 -2.1852 -1.1583 -1.1583 -0.6445 -0.6445 0.8118 0.8118 1.7296 1.7296 1.9313 1.9313 2.7787 2.7787 5.2207 5.2207 5.5419 5.5419 5.7253 5.7253 6.3848 6.3848 6.6255 6.6255 6.7591 6.7591 6.9263 6.9263 7.2471 7.2471 7.4708 7.4708 7.5594 7.5594 7.6492 7.6492 8.0297 8.0297 8.3458 8.3458 8.4545 8.4545 9.3167 9.3167 10.6417 10.6417 11.1359 11.1359 11.5722 11.5722 11.8631 11.8631 12.0033 12.0033 12.1435 12.1435 12.2438 12.2438 12.4571 12.4571 12.5735 12.5735 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 0.0003 0.0003 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 ( 5484 PWs) bands (ev): -34.7190 -34.7190 -15.5768 -15.5768 -15.3527 -15.3527 -14.9100 -14.9100 -14.0663 -14.0663 -14.0563 -14.0563 -8.8737 -8.8737 -8.4875 -8.4875 -8.1530 -8.1530 -8.0885 -8.0885 -7.9180 -7.9180 -6.4564 -6.4564 -2.3294 -2.3294 -0.7738 -0.7738 -0.1020 -0.1020 0.2037 0.2037 1.3735 1.3735 1.8425 1.8425 3.1924 3.1924 5.0765 5.0765 5.4387 5.4387 5.5287 5.5287 6.3611 6.3611 6.5076 6.5076 6.8881 6.8881 7.0068 7.0068 7.0517 7.0517 7.5086 7.5086 7.6320 7.6320 7.7911 7.7911 8.2030 8.2030 8.2519 8.2519 8.7868 8.7868 9.9277 9.9277 10.2860 10.2860 11.0280 11.0280 11.5444 11.5444 11.8564 11.8564 12.0061 12.0061 12.0989 12.0989 12.2633 12.2633 12.2888 12.2888 12.5180 12.5180 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 0.0023 0.0023 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 ( 5486 PWs) bands (ev): -34.7190 -34.7190 -15.5787 -15.5787 -15.2136 -15.2136 -15.0717 -15.0717 -14.0662 -14.0662 -14.0454 -14.0454 -8.8790 -8.8790 -8.7790 -8.7790 -8.3891 -8.3891 -7.9894 -7.9894 -7.0886 -7.0886 -6.6677 -6.6677 -2.1720 -2.1720 -1.6586 -1.6586 -0.4544 -0.4544 0.8231 0.8231 1.4135 1.4135 2.2957 2.2957 3.0548 3.0548 5.2950 5.2950 6.1073 6.1073 6.1669 6.1669 6.2914 6.2914 6.4519 6.4519 6.6265 6.6265 6.7742 6.7742 6.9016 6.9016 7.2996 7.2996 7.4411 7.4411 7.4537 7.4537 7.7700 7.7700 8.1639 8.1639 8.5454 8.5454 9.3728 9.3728 10.6981 10.6981 11.0449 11.0449 11.5368 11.5368 11.7816 11.7816 12.0964 12.0964 12.2010 12.2010 12.2508 12.2508 12.3966 12.3966 12.5991 12.5991 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 0.0040 0.0040 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 ( 5463 PWs) bands (ev): -34.7190 -34.7190 -15.5738 -15.5738 -15.1819 -15.1819 -15.1152 -15.1152 -14.0666 -14.0666 -14.0460 -14.0460 -8.7673 -8.7673 -8.5283 -8.5283 -8.3168 -8.3168 -8.1281 -8.1281 -7.3332 -7.3332 -7.0088 -7.0088 -1.7395 -1.7395 -1.1063 -1.1063 -0.0497 -0.0497 0.4547 0.4547 1.1963 1.1963 1.6684 1.6684 2.4329 2.4329 5.5278 5.5278 5.5469 5.5469 5.9435 5.9435 6.2298 6.2298 6.3607 6.3607 6.9604 6.9604 7.0893 7.0893 7.1203 7.1203 7.6447 7.6447 7.6520 7.6520 7.7395 7.7395 8.0617 8.0617 8.2972 8.2972 8.8602 8.8602 9.7668 9.7668 10.3162 10.3162 10.7103 10.7103 11.1856 11.1856 11.7021 11.7021 11.8206 11.8206 12.0019 12.0019 12.2729 12.2729 12.5063 12.5063 12.6719 12.6719 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 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 ( 5486 PWs) bands (ev): -34.7190 -34.7190 -15.5787 -15.5787 -15.2136 -15.2136 -15.0717 -15.0717 -14.0662 -14.0662 -14.0454 -14.0454 -8.8790 -8.8790 -8.7790 -8.7790 -8.3891 -8.3891 -7.9894 -7.9894 -7.0886 -7.0886 -6.6677 -6.6677 -2.1720 -2.1720 -1.6586 -1.6586 -0.4544 -0.4544 0.8231 0.8231 1.4135 1.4135 2.2957 2.2957 3.0548 3.0548 5.2950 5.2950 6.1073 6.1073 6.1669 6.1669 6.2914 6.2914 6.4519 6.4519 6.6265 6.6265 6.7742 6.7742 6.9016 6.9016 7.2996 7.2996 7.4411 7.4411 7.4537 7.4537 7.7700 7.7700 8.1639 8.1639 8.5454 8.5454 9.3728 9.3728 10.6981 10.6981 11.0449 11.0449 11.5368 11.5368 11.7816 11.7816 12.0964 12.0964 12.2010 12.2010 12.2508 12.2508 12.3966 12.3966 12.5991 12.5991 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 0.0040 0.0040 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 ( 5462 PWs) bands (ev): -34.7190 -34.7190 -15.5835 -15.5835 -15.2214 -15.2214 -15.0539 -15.0539 -14.0702 -14.0702 -14.0420 -14.0420 -8.9074 -8.9074 -8.8096 -8.8096 -8.6493 -8.6493 -7.7709 -7.7709 -6.8888 -6.8888 -6.5949 -6.5949 -2.1087 -2.1087 -2.0146 -2.0146 -1.1121 -1.1121 1.3909 1.3909 1.7496 1.7496 2.6286 2.6286 2.9566 2.9566 5.4709 5.4709 5.9960 5.9960 6.2698 6.2698 6.4183 6.4183 6.4953 6.4953 6.6069 6.6069 6.6963 6.6963 6.9267 6.9267 7.0062 7.0062 7.3251 7.3251 7.4406 7.4406 7.4912 7.4912 8.3258 8.3258 8.3711 8.3711 8.6023 8.6023 10.7206 10.7206 11.4870 11.4870 11.7088 11.7088 12.0335 12.0335 12.0509 12.0509 12.0924 12.0924 12.2439 12.2439 12.3492 12.3492 12.6652 12.6652 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 0.1333 0.1333 0.0000 0.0000 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 11.4616 ev ! total energy = -422.73859220 Ry Harris-Foulkes estimate = -422.73859220 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.11990814 Ry hartree contribution = 86.73676188 Ry xc contribution = -116.42523544 Ry ewald contribution = -312.93010012 Ry smearing contrib. (-TS) = -0.00011039 Ry convergence has been achieved in 17 iterations Writing output data file Ba2YSbO6.save init_run : 2.25s CPU 2.36s WALL ( 1 calls) electrons : 98.02s CPU 99.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.58s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.37s CPU 83.26s WALL ( 17 calls) sum_band : 13.25s CPU 13.32s WALL ( 17 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.11s WALL ( 18 calls) newd : 2.25s CPU 2.29s WALL ( 18 calls) mix_rho : 0.07s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.27s WALL ( 665 calls) cegterg : 79.66s CPU 80.44s WALL ( 323 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.78s WALL ( 323 calls) addusdens : 1.87s CPU 1.87s WALL ( 17 calls) Called by *egterg: h_psi : 47.13s CPU 47.65s WALL ( 1758 calls) s_psi : 3.45s CPU 3.39s WALL ( 1758 calls) g_psi : 0.06s CPU 0.09s WALL ( 1416 calls) cdiaghg : 22.47s CPU 22.51s WALL ( 1739 calls) cegterg:over : 2.88s CPU 2.78s WALL ( 1416 calls) cegterg:upda : 2.34s CPU 2.55s WALL ( 1416 calls) cegterg:last : 0.66s CPU 0.72s WALL ( 323 calls) cdiaghg:chol : 1.19s CPU 1.33s WALL ( 1739 calls) cdiaghg:inve : 0.87s CPU 0.92s WALL ( 1739 calls) cdiaghg:para : 1.76s CPU 1.70s WALL ( 3478 calls) Called by h_psi: h_psi:vloc : 39.87s CPU 40.40s WALL ( 1758 calls) h_psi:vnl : 7.10s CPU 7.08s WALL ( 1758 calls) add_vuspsi : 3.64s CPU 3.74s WALL ( 1758 calls) General routines calbec : 4.69s CPU 4.54s WALL ( 2081 calls) fft : 0.21s CPU 0.22s WALL ( 542 calls) ffts : 0.02s CPU 0.04s WALL ( 140 calls) fftw : 44.01s CPU 44.67s WALL ( 352632 calls) interpolate : 0.09s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 12.75s CPU 13.41s WALL ( 353314 calls) PWSCF : 1m44.97s CPU 1m47.38s WALL This run was terminated on: 14:14:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=