Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:13 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 114 46 13 4854 1262 193 Max 116 47 14 4857 1293 195 Sum 4117 1687 499 174783 45911 6975 bravais-lattice index = 14 lattice parameter (alat) = 11.4490 a.u. unit-cell volume = 1061.1825 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 11.449021 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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) Bi 15.00 208.98040 Bi( 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: 174783 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 45911 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 328, 98) NL pseudopotentials 0.56 Mb ( 164, 222) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4856) G-vector shells 0.01 Mb ( 922) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.96 Mb ( 328, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 222, 2, 98) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 81.96099, renormalised to 82.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 75.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 13.9 secs total energy = -557.21008884 Ry Harris-Foulkes estimate = -559.84499341 Ry estimated scf accuracy < 3.41113881 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 5.3 total cpu time spent up to now is 23.3 secs total energy = -557.82633459 Ry Harris-Foulkes estimate = -560.88643304 Ry estimated scf accuracy < 7.18081632 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 3.2 total cpu time spent up to now is 30.4 secs total energy = -559.17191340 Ry Harris-Foulkes estimate = -559.17996390 Ry estimated scf accuracy < 0.02448057 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 8.2 total cpu time spent up to now is 43.1 secs total energy = -559.18542965 Ry Harris-Foulkes estimate = -559.18702515 Ry estimated scf accuracy < 0.00529010 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-06, avg # of iterations = 5.5 total cpu time spent up to now is 52.3 secs total energy = -559.18635679 Ry Harris-Foulkes estimate = -559.18680834 Ry estimated scf accuracy < 0.00076904 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-07, avg # of iterations = 4.3 total cpu time spent up to now is 60.2 secs total energy = -559.18651712 Ry Harris-Foulkes estimate = -559.18653010 Ry estimated scf accuracy < 0.00002002 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.3 total cpu time spent up to now is 67.6 secs total energy = -559.18652392 Ry Harris-Foulkes estimate = -559.18652373 Ry estimated scf accuracy < 0.00000089 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 4.1 total cpu time spent up to now is 75.3 secs total energy = -559.18652429 Ry Harris-Foulkes estimate = -559.18652427 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-11, avg # of iterations = 3.1 total cpu time spent up to now is 82.6 secs total energy = -559.18652431 Ry Harris-Foulkes estimate = -559.18652432 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 88.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -29.8302 -29.8302 -16.1171 -16.1171 -16.0194 -16.0194 -13.8557 -13.8557 -13.8557 -13.8557 -11.3826 -11.3826 -11.1110 -11.1110 -11.1110 -11.1110 -10.7514 -10.7514 -10.1988 -10.1988 -10.1988 -10.1988 -8.0313 -8.0313 -6.4204 -6.4204 -6.0872 -6.0872 -6.0872 -6.0872 -5.9560 -5.9560 -5.9560 -5.9560 -2.9223 -2.9223 -2.6608 -2.6608 -1.0444 -1.0444 -1.0444 -1.0444 -0.6529 -0.6529 -0.6529 -0.6529 0.7761 0.7761 5.5726 5.5726 6.4435 6.4435 6.4435 6.4435 7.2703 7.2703 7.4683 7.4683 7.4683 7.4683 7.5333 7.5333 7.5333 7.5333 8.3677 8.3677 8.3677 8.3677 8.3830 8.3830 8.6738 8.6738 8.8161 8.8161 8.8161 8.8161 9.2628 9.2628 9.2805 9.2805 9.2805 9.2805 11.4795 11.4795 13.9434 13.9434 13.9434 13.9434 14.4748 14.4748 14.7790 14.7790 14.7790 14.7790 14.9412 14.9412 14.9412 14.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5789 PWs) bands (ev): -29.8301 -29.8301 -16.1070 -16.1070 -16.0275 -16.0275 -13.8568 -13.8568 -13.8564 -13.8564 -11.4161 -11.4161 -11.1291 -11.1291 -11.0752 -11.0752 -10.7508 -10.7508 -10.2050 -10.2050 -10.1505 -10.1505 -7.9067 -7.9067 -6.6756 -6.6756 -6.5243 -6.5243 -6.3880 -6.3880 -5.6279 -5.6279 -5.5301 -5.5301 -2.8484 -2.8484 -2.6422 -2.6422 -0.9772 -0.9772 -0.9172 -0.9172 -0.6577 -0.6577 -0.6098 -0.6098 0.9940 0.9940 5.2786 5.2786 6.0234 6.0234 6.0405 6.0405 7.2077 7.2077 7.4079 7.4079 7.4937 7.4937 7.8388 7.8388 7.9207 7.9207 8.1409 8.1409 8.1488 8.1488 8.2594 8.2594 8.4501 8.4501 8.7765 8.7765 8.8498 8.8498 9.0627 9.0627 9.0821 9.0821 9.1819 9.1819 11.9379 11.9379 14.3198 14.3198 14.3338 14.3338 14.5991 14.5991 14.9315 14.9315 14.9926 14.9926 15.3649 15.3649 15.3974 15.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5756 PWs) bands (ev): -29.8301 -29.8301 -16.0810 -16.0810 -16.0502 -16.0502 -13.8584 -13.8584 -13.8576 -13.8576 -11.4566 -11.4566 -11.1557 -11.1557 -11.0347 -11.0347 -10.7497 -10.7497 -10.2102 -10.2102 -10.0721 -10.0721 -7.5666 -7.5666 -6.9647 -6.9647 -6.8641 -6.8641 -6.8442 -6.8442 -5.3625 -5.3625 -5.2316 -5.2316 -2.7096 -2.7096 -2.6329 -2.6329 -0.8282 -0.8282 -0.7023 -0.7023 -0.6706 -0.6706 -0.5574 -0.5574 1.3759 1.3759 4.8573 4.8573 5.4729 5.4729 5.5878 5.5878 7.1097 7.1097 7.3952 7.3952 7.4728 7.4728 7.4745 7.4745 7.7785 7.7785 7.8071 7.8071 8.2979 8.2979 8.3846 8.3846 8.6540 8.6540 8.6554 8.6554 8.7039 8.7039 8.9445 8.9445 8.9516 8.9516 8.9849 8.9849 12.5828 12.5828 14.6910 14.6910 14.8824 14.8824 15.0858 15.0858 15.4746 15.4746 15.4799 15.4799 16.0386 16.0386 16.2947 16.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5789 PWs) bands (ev): -29.8301 -29.8301 -16.1070 -16.1070 -16.0275 -16.0275 -13.8568 -13.8568 -13.8564 -13.8564 -11.4161 -11.4161 -11.1291 -11.1291 -11.0752 -11.0752 -10.7508 -10.7508 -10.2050 -10.2050 -10.1505 -10.1505 -7.9067 -7.9067 -6.6756 -6.6756 -6.5243 -6.5243 -6.3880 -6.3880 -5.6279 -5.6279 -5.5301 -5.5301 -2.8484 -2.8484 -2.6422 -2.6422 -0.9772 -0.9772 -0.9172 -0.9172 -0.6577 -0.6577 -0.6098 -0.6098 0.9940 0.9940 5.2786 5.2786 6.0234 6.0234 6.0405 6.0405 7.2077 7.2077 7.4079 7.4079 7.4937 7.4937 7.8388 7.8388 7.9207 7.9207 8.1409 8.1409 8.1488 8.1488 8.2594 8.2594 8.4501 8.4501 8.7765 8.7765 8.8498 8.8498 9.0627 9.0627 9.0821 9.0821 9.1819 9.1819 11.9379 11.9379 14.3198 14.3198 14.3338 14.3338 14.5991 14.5991 14.9315 14.9315 14.9926 14.9926 15.3649 15.3649 15.3974 15.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5798 PWs) bands (ev): -29.8301 -29.8301 -16.1047 -16.1047 -16.0290 -16.0290 -13.8576 -13.8576 -13.8552 -13.8552 -11.4134 -11.4134 -11.1103 -11.1103 -11.0946 -11.0946 -10.7506 -10.7506 -10.2043 -10.2043 -10.1602 -10.1602 -7.9165 -7.9165 -6.8787 -6.8787 -6.3283 -6.3283 -6.1140 -6.1140 -5.9501 -5.9501 -5.4940 -5.4940 -2.8247 -2.8247 -2.6316 -2.6316 -0.9458 -0.9458 -0.8897 -0.8897 -0.6232 -0.6232 -0.6200 -0.6200 0.9811 0.9811 5.1842 5.1842 6.0156 6.0156 6.3801 6.3801 7.0574 7.0574 7.4278 7.4278 7.4916 7.4916 7.5331 7.5331 7.9910 7.9910 8.1459 8.1459 8.2370 8.2370 8.2575 8.2575 8.4395 8.4395 8.5998 8.5998 8.6897 8.6897 8.9600 8.9600 8.9704 8.9704 9.2541 9.2541 11.9236 11.9236 14.4735 14.4735 14.4863 14.4863 14.7190 14.7190 15.0415 15.0415 15.0991 15.0991 15.1960 15.1960 15.7248 15.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5777 PWs) bands (ev): -29.8301 -29.8301 -16.0870 -16.0870 -16.0437 -16.0437 -13.8579 -13.8579 -13.8559 -13.8559 -11.4309 -11.4309 -11.1361 -11.1361 -11.0625 -11.0625 -10.7496 -10.7496 -10.2123 -10.2123 -10.1271 -10.1271 -7.8341 -7.8341 -6.9093 -6.9093 -6.6186 -6.6186 -6.4517 -6.4517 -5.6045 -5.6045 -5.4020 -5.4020 -2.7140 -2.7140 -2.6092 -2.6092 -0.8263 -0.8263 -0.6998 -0.6998 -0.6370 -0.6370 -0.5618 -0.5618 1.1381 1.1381 5.0929 5.0929 5.7346 5.7346 5.9704 5.9704 6.8432 6.8432 7.4616 7.4616 7.5263 7.5263 7.6586 7.6586 7.7919 7.7919 7.8482 7.8482 8.0445 8.0445 8.3588 8.3588 8.4175 8.4175 8.5717 8.5717 8.6356 8.6356 8.6915 8.6915 8.7139 8.7139 9.1281 9.1281 12.1232 12.1232 14.9590 14.9590 15.0442 15.0442 15.2798 15.2798 15.5041 15.5041 15.5576 15.5576 15.7986 15.7986 16.2991 16.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5780 PWs) bands (ev): -29.8300 -29.8300 -16.0681 -16.0681 -16.0615 -16.0615 -13.8579 -13.8579 -13.8569 -13.8569 -11.4440 -11.4440 -11.1461 -11.1461 -11.0486 -11.0486 -10.7493 -10.7493 -10.2143 -10.2143 -10.1015 -10.1015 -7.6969 -7.6969 -6.9936 -6.9936 -6.8786 -6.8786 -6.4938 -6.4938 -5.5280 -5.5280 -5.2864 -5.2864 -2.6477 -2.6477 -2.6261 -2.6261 -0.7256 -0.7256 -0.6951 -0.6951 -0.5977 -0.5977 -0.5693 -0.5693 1.2650 1.2650 4.9470 4.9470 5.5003 5.5003 5.8671 5.8671 7.0175 7.0175 7.1117 7.1117 7.4364 7.4364 7.6661 7.6661 7.8038 7.8038 7.8585 7.8585 8.0783 8.0783 8.2306 8.2306 8.4517 8.4517 8.5131 8.5131 8.6518 8.6518 8.7500 8.7500 8.8216 8.8216 8.9341 8.9341 12.3352 12.3352 15.0539 15.0539 15.3282 15.3282 15.5372 15.5372 15.7721 15.7721 15.9795 15.9795 16.2865 16.2866 16.4100 16.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5771 PWs) bands (ev): -29.8301 -29.8301 -16.0926 -16.0926 -16.0393 -16.0393 -13.8582 -13.8582 -13.8561 -13.8561 -11.4369 -11.4369 -11.1370 -11.1370 -11.0584 -11.0584 -10.7500 -10.7500 -10.2122 -10.2122 -10.1146 -10.1146 -7.7565 -7.7565 -6.9379 -6.9379 -6.8533 -6.8533 -6.2264 -6.2264 -5.7184 -5.7184 -5.2850 -5.2850 -2.7557 -2.7557 -2.6209 -2.6209 -0.8719 -0.8719 -0.7679 -0.7679 -0.6498 -0.6498 -0.5756 -0.5756 1.1800 1.1800 4.9960 4.9960 5.5574 5.5574 6.1699 6.1699 7.0579 7.0579 7.3859 7.3859 7.4753 7.4753 7.6672 7.6672 7.7950 7.7950 8.0818 8.0818 8.1029 8.1029 8.2712 8.2712 8.4896 8.4896 8.5158 8.5158 8.6745 8.6745 8.9095 8.9095 8.9900 8.9900 9.0525 9.0525 12.2747 12.2747 14.6085 14.6085 14.9445 14.9445 15.0698 15.0698 15.2445 15.2445 15.4830 15.4830 15.5076 15.5076 15.9376 15.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5756 PWs) bands (ev): -29.8301 -29.8301 -16.0810 -16.0810 -16.0502 -16.0502 -13.8584 -13.8584 -13.8576 -13.8576 -11.4566 -11.4566 -11.1557 -11.1557 -11.0347 -11.0347 -10.7497 -10.7497 -10.2102 -10.2102 -10.0721 -10.0721 -7.5666 -7.5666 -6.9647 -6.9647 -6.8641 -6.8641 -6.8442 -6.8442 -5.3625 -5.3625 -5.2316 -5.2316 -2.7096 -2.7096 -2.6329 -2.6329 -0.8282 -0.8282 -0.7023 -0.7023 -0.6706 -0.6706 -0.5574 -0.5574 1.3759 1.3759 4.8573 4.8573 5.4729 5.4729 5.5878 5.5878 7.1097 7.1097 7.3952 7.3952 7.4728 7.4728 7.4745 7.4745 7.7785 7.7785 7.8071 7.8071 8.2979 8.2979 8.3846 8.3846 8.6540 8.6540 8.6554 8.6554 8.7039 8.7039 8.9445 8.9445 8.9516 8.9516 8.9849 8.9849 12.5828 12.5828 14.6910 14.6910 14.8824 14.8824 15.0858 15.0858 15.4746 15.4746 15.4799 15.4799 16.0386 16.0386 16.2948 16.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5777 PWs) bands (ev): -29.8301 -29.8301 -16.0870 -16.0870 -16.0437 -16.0437 -13.8579 -13.8579 -13.8559 -13.8559 -11.4309 -11.4309 -11.1361 -11.1361 -11.0625 -11.0625 -10.7496 -10.7496 -10.2123 -10.2123 -10.1271 -10.1271 -7.8341 -7.8341 -6.9093 -6.9093 -6.6186 -6.6186 -6.4517 -6.4517 -5.6045 -5.6045 -5.4020 -5.4020 -2.7140 -2.7140 -2.6092 -2.6092 -0.8263 -0.8263 -0.6998 -0.6998 -0.6370 -0.6370 -0.5618 -0.5618 1.1381 1.1381 5.0929 5.0929 5.7346 5.7346 5.9704 5.9704 6.8432 6.8432 7.4616 7.4616 7.5263 7.5263 7.6586 7.6586 7.7919 7.7919 7.8482 7.8482 8.0445 8.0445 8.3588 8.3588 8.4175 8.4175 8.5717 8.5717 8.6356 8.6356 8.6915 8.6915 8.7139 8.7139 9.1281 9.1281 12.1232 12.1232 14.9590 14.9590 15.0442 15.0442 15.2798 15.2798 15.5041 15.5041 15.5576 15.5576 15.7986 15.7986 16.2991 16.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5774 PWs) bands (ev): -29.8300 -29.8300 -16.0844 -16.0844 -16.0444 -16.0444 -13.8567 -13.8567 -13.8543 -13.8543 -11.3948 -11.3948 -11.1090 -11.1090 -11.1066 -11.1066 -10.7491 -10.7491 -10.2135 -10.2135 -10.1872 -10.1872 -8.0686 -8.0686 -6.5672 -6.5672 -6.3659 -6.3659 -6.1551 -6.1551 -5.9405 -5.9405 -5.7597 -5.7597 -2.6657 -2.6657 -2.5814 -2.5814 -0.7827 -0.7827 -0.6154 -0.6154 -0.5735 -0.5735 -0.5514 -0.5514 0.9000 0.9000 5.4866 5.4866 6.0973 6.0973 6.2737 6.2737 6.4853 6.4853 7.4754 7.4754 7.5437 7.5437 7.5601 7.5601 7.7106 7.7106 7.8292 7.8292 7.9964 7.9964 8.1292 8.1292 8.1842 8.1842 8.2977 8.2977 8.3426 8.3426 8.5514 8.5514 8.5554 8.5554 9.2210 9.2210 11.5541 11.5541 15.3661 15.3661 15.4520 15.4520 15.6370 15.6370 15.7890 15.7890 15.8903 15.8903 16.0459 16.0459 16.4600 16.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5770 PWs) bands (ev): -29.8300 -29.8300 -16.0746 -16.0746 -16.0536 -16.0536 -13.8562 -13.8562 -13.8555 -13.8555 -11.4052 -11.4052 -11.1223 -11.1223 -11.0889 -11.0889 -10.7488 -10.7488 -10.2114 -10.2114 -10.1767 -10.1767 -8.0084 -8.0084 -6.6639 -6.6639 -6.5564 -6.5564 -6.1952 -6.1952 -5.8765 -5.8765 -5.5889 -5.5889 -2.6288 -2.6288 -2.5875 -2.5875 -0.7210 -0.7210 -0.5968 -0.5968 -0.5674 -0.5674 -0.5557 -0.5557 0.9714 0.9714 5.3423 5.3423 5.9072 5.9072 6.2152 6.2152 6.5659 6.5659 7.4858 7.4858 7.5287 7.5287 7.6552 7.6552 7.7520 7.7520 7.7672 7.7672 7.7771 7.7771 8.0577 8.0577 8.2806 8.2806 8.3342 8.3342 8.3902 8.3902 8.4422 8.4422 8.5646 8.5646 9.1189 9.1189 11.7049 11.7049 15.6592 15.6592 15.6939 15.6939 15.8115 15.8115 16.0768 16.0768 16.2285 16.2285 16.2688 16.2688 16.3096 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5780 PWs) bands (ev): -29.8300 -29.8300 -16.0681 -16.0681 -16.0615 -16.0615 -13.8579 -13.8579 -13.8569 -13.8569 -11.4440 -11.4440 -11.1461 -11.1461 -11.0486 -11.0486 -10.7493 -10.7493 -10.2143 -10.2143 -10.1015 -10.1015 -7.6969 -7.6969 -6.9936 -6.9936 -6.8786 -6.8786 -6.4938 -6.4938 -5.5280 -5.5280 -5.2864 -5.2864 -2.6477 -2.6477 -2.6261 -2.6261 -0.7256 -0.7256 -0.6951 -0.6951 -0.5977 -0.5977 -0.5693 -0.5693 1.2650 1.2650 4.9470 4.9470 5.5003 5.5003 5.8671 5.8671 7.0175 7.0175 7.1117 7.1117 7.4364 7.4364 7.6661 7.6661 7.8038 7.8038 7.8585 7.8585 8.0783 8.0783 8.2306 8.2306 8.4517 8.4517 8.5131 8.5131 8.6518 8.6518 8.7500 8.7500 8.8216 8.8216 8.9341 8.9341 12.3352 12.3352 15.0539 15.0539 15.3282 15.3282 15.5372 15.5372 15.7721 15.7721 15.9795 15.9795 16.2865 16.2866 16.4100 16.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5777 PWs) bands (ev): -29.8301 -29.8301 -16.0870 -16.0870 -16.0437 -16.0437 -13.8579 -13.8579 -13.8559 -13.8559 -11.4309 -11.4309 -11.1361 -11.1361 -11.0625 -11.0625 -10.7496 -10.7496 -10.2123 -10.2123 -10.1271 -10.1271 -7.8341 -7.8341 -6.9093 -6.9093 -6.6186 -6.6186 -6.4517 -6.4517 -5.6045 -5.6045 -5.4020 -5.4020 -2.7140 -2.7140 -2.6092 -2.6092 -0.8263 -0.8263 -0.6998 -0.6998 -0.6370 -0.6370 -0.5618 -0.5618 1.1381 1.1381 5.0929 5.0929 5.7346 5.7346 5.9704 5.9704 6.8432 6.8432 7.4616 7.4616 7.5263 7.5263 7.6586 7.6586 7.7919 7.7919 7.8482 7.8482 8.0445 8.0445 8.3588 8.3588 8.4175 8.4175 8.5717 8.5717 8.6356 8.6356 8.6915 8.6915 8.7139 8.7139 9.1281 9.1281 12.1232 12.1232 14.9590 14.9590 15.0442 15.0442 15.2798 15.2798 15.5041 15.5041 15.5576 15.5576 15.7986 15.7986 16.2991 16.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5771 PWs) bands (ev): -29.8301 -29.8301 -16.0926 -16.0926 -16.0393 -16.0393 -13.8582 -13.8582 -13.8561 -13.8561 -11.4369 -11.4369 -11.1370 -11.1370 -11.0584 -11.0584 -10.7500 -10.7500 -10.2122 -10.2122 -10.1146 -10.1146 -7.7565 -7.7565 -6.9379 -6.9379 -6.8533 -6.8533 -6.2264 -6.2264 -5.7184 -5.7184 -5.2850 -5.2850 -2.7557 -2.7557 -2.6209 -2.6209 -0.8719 -0.8719 -0.7679 -0.7679 -0.6498 -0.6498 -0.5756 -0.5756 1.1800 1.1800 4.9960 4.9960 5.5574 5.5574 6.1699 6.1699 7.0579 7.0579 7.3859 7.3859 7.4753 7.4753 7.6672 7.6672 7.7950 7.7950 8.0818 8.0818 8.1029 8.1029 8.2712 8.2712 8.4896 8.4896 8.5158 8.5158 8.6745 8.6745 8.9095 8.9095 8.9900 8.9900 9.0525 9.0525 12.2747 12.2747 14.6085 14.6085 14.9445 14.9445 15.0698 15.0698 15.2445 15.2445 15.4830 15.4830 15.5076 15.5076 15.9376 15.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5762 PWs) bands (ev): -29.8300 -29.8300 -16.0727 -16.0727 -16.0560 -16.0560 -13.8571 -13.8571 -13.8558 -13.8558 -11.4217 -11.4217 -11.1273 -11.1273 -11.0759 -11.0759 -10.7490 -10.7490 -10.2125 -10.2125 -10.1499 -10.1499 -7.8841 -7.8841 -6.9695 -6.9695 -6.5511 -6.5511 -6.2344 -6.2344 -5.8263 -5.8263 -5.4187 -5.4187 -2.6387 -2.6387 -2.5987 -2.5987 -0.7161 -0.7161 -0.6296 -0.6296 -0.5943 -0.5943 -0.5598 -0.5598 1.0841 1.0841 5.0981 5.0981 5.7927 5.7927 6.1295 6.1295 6.8239 6.8239 7.1257 7.1257 7.5936 7.5936 7.6667 7.6667 7.7737 7.7737 7.9263 7.9263 7.9960 7.9960 8.1226 8.1226 8.1632 8.1632 8.3495 8.3495 8.4226 8.4226 8.5602 8.5602 8.7550 8.7550 9.0093 9.0093 11.9792 11.9792 15.3843 15.3843 15.6671 15.6671 15.8815 15.8815 15.9652 15.9652 16.0904 16.0904 16.1971 16.1971 16.2609 16.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5780 PWs) bands (ev): -29.8300 -29.8300 -16.0681 -16.0681 -16.0615 -16.0615 -13.8579 -13.8579 -13.8569 -13.8569 -11.4440 -11.4440 -11.1461 -11.1461 -11.0486 -11.0486 -10.7493 -10.7493 -10.2143 -10.2143 -10.1015 -10.1015 -7.6969 -7.6969 -6.9936 -6.9936 -6.8786 -6.8786 -6.4938 -6.4938 -5.5280 -5.5280 -5.2864 -5.2864 -2.6477 -2.6477 -2.6261 -2.6261 -0.7256 -0.7256 -0.6951 -0.6951 -0.5977 -0.5977 -0.5693 -0.5693 1.2650 1.2650 4.9470 4.9470 5.5003 5.5003 5.8671 5.8671 7.0175 7.0175 7.1117 7.1117 7.4364 7.4364 7.6661 7.6661 7.8038 7.8038 7.8585 7.8585 8.0783 8.0783 8.2306 8.2306 8.4517 8.4517 8.5131 8.5131 8.6518 8.6518 8.7500 8.7500 8.8216 8.8216 8.9341 8.9341 12.3352 12.3352 15.0539 15.0539 15.3282 15.3282 15.5372 15.5372 15.7721 15.7721 15.9795 15.9795 16.2865 16.2866 16.4100 16.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5762 PWs) bands (ev): -29.8300 -29.8300 -16.0727 -16.0727 -16.0560 -16.0560 -13.8571 -13.8571 -13.8558 -13.8558 -11.4217 -11.4217 -11.1273 -11.1273 -11.0759 -11.0759 -10.7490 -10.7490 -10.2125 -10.2125 -10.1499 -10.1499 -7.8841 -7.8841 -6.9695 -6.9695 -6.5511 -6.5511 -6.2344 -6.2344 -5.8263 -5.8263 -5.4187 -5.4187 -2.6387 -2.6387 -2.5987 -2.5987 -0.7161 -0.7161 -0.6296 -0.6296 -0.5943 -0.5943 -0.5598 -0.5598 1.0841 1.0841 5.0981 5.0981 5.7927 5.7927 6.1295 6.1295 6.8239 6.8239 7.1257 7.1257 7.5936 7.5936 7.6667 7.6667 7.7737 7.7737 7.9263 7.9263 7.9960 7.9960 8.1226 8.1226 8.1632 8.1632 8.3495 8.3495 8.4226 8.4226 8.5602 8.5602 8.7550 8.7550 9.0093 9.0093 11.9792 11.9792 15.3843 15.3843 15.6671 15.6671 15.8815 15.8815 15.9652 15.9652 16.0904 16.0904 16.1971 16.1971 16.2609 16.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5770 PWs) bands (ev): -29.8300 -29.8300 -16.0746 -16.0746 -16.0536 -16.0536 -13.8562 -13.8562 -13.8555 -13.8555 -11.4052 -11.4052 -11.1223 -11.1223 -11.0889 -11.0889 -10.7488 -10.7488 -10.2114 -10.2114 -10.1767 -10.1767 -8.0084 -8.0084 -6.6639 -6.6639 -6.5564 -6.5564 -6.1952 -6.1952 -5.8765 -5.8765 -5.5889 -5.5889 -2.6288 -2.6288 -2.5875 -2.5875 -0.7210 -0.7210 -0.5968 -0.5968 -0.5674 -0.5674 -0.5557 -0.5557 0.9714 0.9714 5.3423 5.3423 5.9072 5.9072 6.2152 6.2152 6.5659 6.5659 7.4858 7.4858 7.5287 7.5287 7.6552 7.6552 7.7520 7.7520 7.7672 7.7672 7.7771 7.7771 8.0577 8.0577 8.2806 8.2806 8.3342 8.3342 8.3902 8.3902 8.4422 8.4422 8.5646 8.5646 9.1189 9.1189 11.7049 11.7049 15.6592 15.6592 15.6939 15.6939 15.8115 15.8115 16.0768 16.0768 16.2285 16.2285 16.2688 16.2688 16.3096 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.6941 ev ! total energy = -559.18652431 Ry Harris-Foulkes estimate = -559.18652431 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -131.43223367 Ry hartree contribution = 118.95166387 Ry xc contribution = -136.31353871 Ry ewald contribution = -410.39241581 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ba2YBiO6.save init_run : 2.43s CPU 2.66s WALL ( 1 calls) electrons : 79.36s CPU 82.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.80s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 67.82s CPU 68.57s WALL ( 10 calls) sum_band : 9.50s CPU 10.74s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 1.91s CPU 3.25s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 399 calls) cegterg : 66.14s CPU 66.83s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.09s WALL ( 190 calls) addusdens : 1.26s CPU 2.45s WALL ( 10 calls) Called by *egterg: h_psi : 37.58s CPU 37.98s WALL ( 1117 calls) s_psi : 2.64s CPU 2.65s WALL ( 1117 calls) g_psi : 0.07s CPU 0.07s WALL ( 908 calls) cdiaghg : 20.55s CPU 20.68s WALL ( 1098 calls) cegterg:over : 2.52s CPU 2.61s WALL ( 908 calls) cegterg:upda : 2.12s CPU 2.21s WALL ( 908 calls) cegterg:last : 0.60s CPU 0.61s WALL ( 190 calls) cdiaghg:chol : 1.27s CPU 1.25s WALL ( 1098 calls) cdiaghg:inve : 0.90s CPU 0.91s WALL ( 1098 calls) cdiaghg:para : 1.60s CPU 1.69s WALL ( 2196 calls) Called by h_psi: h_psi:vloc : 31.90s CPU 32.32s WALL ( 1117 calls) h_psi:vnl : 5.50s CPU 5.52s WALL ( 1117 calls) add_vuspsi : 2.91s CPU 2.89s WALL ( 1117 calls) General routines calbec : 3.43s CPU 3.48s WALL ( 1307 calls) fft : 0.35s CPU 0.35s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 33.52s CPU 33.96s WALL ( 261764 calls) interpolate : 0.10s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 10.11s CPU 10.67s WALL ( 262173 calls) PWSCF : 1m26.80s CPU 1m31.79s WALL This run was terminated on: 14: 4:45 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=