Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4: 8 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 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 115 47 13 4911 1281 196 Max 116 48 14 4915 1315 200 Sum 4153 1723 499 176847 46679 7119 bravais-lattice index = 14 lattice parameter (alat) = 11.4894 a.u. unit-cell volume = 1072.4432 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 11.489376 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) Ta 13.00 180.94790 Ta( 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: 176847 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 46679 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 328, 100) NL pseudopotentials 0.56 Mb ( 164, 222) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4912) G-vector shells 0.01 Mb ( 927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 328, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.68 Mb ( 222, 2, 100) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 83.96423, renormalised to 84.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 75.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 14.0 secs total energy = -614.08316766 Ry Harris-Foulkes estimate = -617.12902790 Ry estimated scf accuracy < 3.92325577 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 5.1 total cpu time spent up to now is 24.4 secs total energy = -614.18499028 Ry Harris-Foulkes estimate = -618.74036910 Ry estimated scf accuracy < 11.59021038 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 3.9 total cpu time spent up to now is 32.4 secs total energy = -616.37294176 Ry Harris-Foulkes estimate = -616.40619213 Ry estimated scf accuracy < 0.09827563 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 5.5 total cpu time spent up to now is 40.9 secs total energy = -616.38538400 Ry Harris-Foulkes estimate = -616.39496261 Ry estimated scf accuracy < 0.02374897 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.7 total cpu time spent up to now is 49.1 secs total energy = -616.39053602 Ry Harris-Foulkes estimate = -616.39178841 Ry estimated scf accuracy < 0.00206360 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 5.5 total cpu time spent up to now is 57.8 secs total energy = -616.39093646 Ry Harris-Foulkes estimate = -616.39094972 Ry estimated scf accuracy < 0.00005553 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 4.0 total cpu time spent up to now is 66.3 secs total energy = -616.39095496 Ry Harris-Foulkes estimate = -616.39095846 Ry estimated scf accuracy < 0.00000587 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-09, avg # of iterations = 3.2 total cpu time spent up to now is 73.7 secs total energy = -616.39095649 Ry Harris-Foulkes estimate = -616.39095656 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 80.8 secs total energy = -616.39095660 Ry Harris-Foulkes estimate = -616.39095661 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 4.0 total cpu time spent up to now is 90.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -57.1056 -57.1056 -30.0601 -30.0601 -21.5218 -21.5218 -21.5218 -21.5218 -16.2227 -16.2227 -16.1316 -16.1316 -13.2507 -13.2507 -13.2507 -13.2507 -10.3584 -10.3584 -10.3584 -10.3584 -10.2622 -10.2622 -7.5534 -7.5534 -6.4918 -6.4918 -6.4918 -6.4918 -6.4509 -6.4509 -6.1233 -6.1233 -6.1233 -6.1233 -3.0093 -3.0093 -2.7704 -2.7704 -1.1237 -1.1237 -1.1237 -1.1237 -0.7560 -0.7560 -0.7560 -0.7560 0.3596 0.3596 5.7266 5.7266 6.2681 6.2681 6.2681 6.2681 6.5139 6.5139 6.6912 6.6912 6.6912 6.6912 6.7448 6.7448 6.7448 6.7448 8.4931 8.4931 8.4931 8.4931 8.5084 8.5084 8.7236 8.7236 8.8786 8.8786 8.8786 8.8786 8.8970 8.8970 9.4608 9.4608 9.4782 9.4782 9.4782 9.4782 13.2306 13.2306 13.9365 13.9365 13.9365 13.9365 14.0419 14.0419 14.0419 14.0419 14.2570 14.2570 14.2570 14.2570 14.3143 14.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5865 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5222 -21.5222 -21.5220 -21.5220 -16.2118 -16.2118 -16.1390 -16.1390 -13.2503 -13.2503 -13.2501 -13.2501 -10.3566 -10.3566 -10.3553 -10.3553 -10.2616 -10.2616 -7.5029 -7.5029 -6.6748 -6.6748 -6.6341 -6.6341 -6.4552 -6.4552 -6.1161 -6.1161 -5.9797 -5.9797 -2.9358 -2.9358 -2.7481 -2.7481 -1.0596 -1.0596 -0.9998 -0.9998 -0.7604 -0.7604 -0.7121 -0.7121 0.5789 0.5789 5.2449 5.2449 5.7057 5.7057 5.9305 5.9305 6.4419 6.4419 6.5657 6.5657 6.6218 6.6218 7.0916 7.0916 7.4037 7.4037 8.1182 8.1182 8.3167 8.3167 8.3188 8.3188 8.5651 8.5651 8.7729 8.7729 8.8680 8.8680 9.2852 9.2852 9.3211 9.3211 9.3902 9.3902 9.8098 9.8098 13.1143 13.1143 13.9758 13.9758 14.0524 14.0524 14.2760 14.2760 14.4694 14.4694 14.5166 14.5166 14.5759 14.5759 14.7856 14.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5840 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5226 -21.5226 -21.5220 -21.5220 -16.1863 -16.1863 -16.1590 -16.1590 -13.2497 -13.2497 -13.2491 -13.2491 -10.3536 -10.3536 -10.3503 -10.3503 -10.2607 -10.2607 -7.3649 -7.3649 -6.8110 -6.8110 -6.7807 -6.7807 -6.7481 -6.7481 -6.0226 -6.0226 -5.8311 -5.8311 -2.8054 -2.8054 -2.7286 -2.7286 -0.9261 -0.9261 -0.7948 -0.7948 -0.7620 -0.7620 -0.6580 -0.6580 0.9571 0.9571 4.7834 4.7834 5.2207 5.2207 5.2619 5.2619 6.2873 6.2873 6.4806 6.4806 6.5189 6.5189 7.4345 7.4345 7.7050 7.7050 7.9863 7.9863 8.0648 8.0648 8.0943 8.0943 8.7151 8.7151 8.8102 8.8102 8.8899 8.8899 8.9713 8.9713 9.0555 9.0555 9.2145 9.2145 10.6109 10.6109 12.8412 12.8412 13.9118 13.9118 13.9533 13.9533 14.8264 14.8264 15.1604 15.1604 15.4786 15.4786 15.4996 15.4996 15.6573 15.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5865 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5222 -21.5222 -21.5220 -21.5220 -16.2118 -16.2118 -16.1390 -16.1390 -13.2503 -13.2503 -13.2501 -13.2501 -10.3566 -10.3566 -10.3553 -10.3553 -10.2616 -10.2616 -7.5029 -7.5029 -6.6748 -6.6748 -6.6341 -6.6341 -6.4552 -6.4552 -6.1161 -6.1161 -5.9797 -5.9797 -2.9358 -2.9358 -2.7481 -2.7481 -1.0596 -1.0596 -0.9998 -0.9998 -0.7604 -0.7604 -0.7121 -0.7121 0.5789 0.5789 5.2449 5.2449 5.7057 5.7057 5.9305 5.9305 6.4419 6.4419 6.5657 6.5657 6.6218 6.6218 7.0916 7.0916 7.4037 7.4037 8.1182 8.1182 8.3167 8.3167 8.3188 8.3188 8.5651 8.5651 8.7729 8.7729 8.8680 8.8680 9.2852 9.2852 9.3211 9.3211 9.3902 9.3902 9.8098 9.8098 13.1143 13.1143 13.9758 13.9758 14.0524 14.0524 14.2760 14.2760 14.4694 14.4694 14.5166 14.5166 14.5759 14.5759 14.7856 14.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5842 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5222 -21.5222 -21.5220 -21.5220 -16.2092 -16.2092 -16.1405 -16.1405 -13.2502 -13.2502 -13.2502 -13.2502 -10.3578 -10.3578 -10.3556 -10.3556 -10.2614 -10.2614 -7.4903 -7.4903 -6.8156 -6.8156 -6.4868 -6.4868 -6.4188 -6.4188 -6.1638 -6.1638 -6.0261 -6.0261 -2.9114 -2.9114 -2.7386 -2.7386 -1.0272 -1.0272 -0.9745 -0.9745 -0.7321 -0.7321 -0.7239 -0.7239 0.5821 0.5821 5.0426 5.0426 6.0915 6.0915 6.2512 6.2512 6.3538 6.3538 6.5330 6.5330 6.6125 6.6125 6.7596 6.7596 7.2500 7.2500 8.1536 8.1536 8.2779 8.2779 8.4213 8.4213 8.4310 8.4310 8.6036 8.6036 8.6853 8.6853 9.2061 9.2061 9.2432 9.2432 9.4518 9.4518 9.8695 9.8695 13.1890 13.1890 14.0269 14.0269 14.1892 14.1892 14.3860 14.3860 14.4374 14.4374 14.5520 14.5520 14.7049 14.7049 15.0664 15.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5847 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5225 -21.5225 -21.5221 -21.5221 -16.1912 -16.1912 -16.1535 -16.1535 -13.2501 -13.2501 -13.2496 -13.2496 -10.3567 -10.3567 -10.3546 -10.3546 -10.2606 -10.2606 -7.3911 -7.3911 -6.9511 -6.9511 -6.6615 -6.6615 -6.4872 -6.4872 -6.1275 -6.1275 -5.9466 -5.9466 -2.8033 -2.8033 -2.7125 -2.7125 -0.9145 -0.9145 -0.7917 -0.7917 -0.7441 -0.7441 -0.6692 -0.6692 0.7571 0.7571 5.0186 5.0186 5.5211 5.5211 5.8181 5.8181 6.1878 6.1878 6.4889 6.4889 6.5138 6.5138 7.1762 7.1762 7.6420 7.6420 7.7497 7.7497 8.0642 8.0642 8.2830 8.2830 8.5065 8.5065 8.5466 8.5466 8.6113 8.6113 8.9132 8.9132 9.0312 9.0312 9.3301 9.3301 9.9918 9.9918 13.3010 13.3010 14.0704 14.0704 14.2948 14.2948 14.7070 14.7070 15.1285 15.1285 15.3305 15.3305 15.4392 15.4392 15.6832 15.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5811 PWs) bands (ev): -57.1055 -57.1055 -30.0601 -30.0601 -21.5226 -21.5226 -21.5221 -21.5221 -16.1744 -16.1744 -16.1684 -16.1684 -13.2500 -13.2500 -13.2491 -13.2491 -10.3573 -10.3573 -10.3513 -10.3513 -10.2603 -10.2603 -7.2797 -7.2797 -7.0590 -7.0590 -6.7972 -6.7972 -6.5088 -6.5088 -6.0929 -6.0929 -5.8892 -5.8892 -2.7461 -2.7461 -2.7198 -2.7198 -0.8349 -0.8349 -0.7833 -0.7833 -0.6968 -0.6968 -0.6668 -0.6668 0.8692 0.8692 4.8900 4.8900 5.2356 5.2356 5.6922 5.6922 6.2548 6.2548 6.3457 6.3457 6.4815 6.4815 7.4148 7.4148 7.5741 7.5741 7.8600 7.8600 8.0483 8.0483 8.0838 8.0838 8.3323 8.3323 8.5056 8.5056 8.8147 8.8147 8.9258 8.9258 9.0053 9.0053 9.1197 9.1197 10.2758 10.2758 13.1681 13.1681 14.0868 14.0868 14.2965 14.2965 14.8629 14.8629 15.4127 15.4127 15.8506 15.8506 15.9843 15.9843 16.0944 16.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5859 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5224 -21.5224 -21.5221 -21.5221 -16.1972 -16.1972 -16.1495 -16.1495 -13.2501 -13.2501 -13.2495 -13.2495 -10.3571 -10.3571 -10.3520 -10.3520 -10.2609 -10.2609 -7.4162 -7.4162 -6.8474 -6.8474 -6.7879 -6.7879 -6.3739 -6.3739 -6.1910 -6.1910 -5.8904 -5.8904 -2.8447 -2.8447 -2.7239 -2.7239 -0.9584 -0.9584 -0.8572 -0.8572 -0.7528 -0.7528 -0.6793 -0.6793 0.7734 0.7734 4.8989 4.8989 5.2605 5.2605 6.1308 6.1308 6.4715 6.4715 6.5145 6.5145 6.5471 6.5471 6.7990 6.7990 7.7675 7.7675 7.8881 7.8881 8.0966 8.0966 8.3028 8.3028 8.4359 8.4359 8.5108 8.5108 8.8685 8.8685 9.0804 9.0804 9.1684 9.1684 9.2769 9.2769 10.2922 10.2922 13.0532 13.0532 14.0303 14.0303 14.2225 14.2225 14.4615 14.4615 14.8129 14.8129 15.0909 15.0909 15.2339 15.2339 15.4458 15.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5840 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5226 -21.5226 -21.5220 -21.5220 -16.1863 -16.1863 -16.1590 -16.1590 -13.2497 -13.2497 -13.2491 -13.2491 -10.3536 -10.3536 -10.3503 -10.3503 -10.2607 -10.2607 -7.3649 -7.3649 -6.8110 -6.8110 -6.7807 -6.7807 -6.7481 -6.7481 -6.0226 -6.0226 -5.8311 -5.8311 -2.8054 -2.8054 -2.7286 -2.7286 -0.9261 -0.9261 -0.7948 -0.7948 -0.7620 -0.7620 -0.6580 -0.6580 0.9571 0.9571 4.7834 4.7834 5.2207 5.2207 5.2619 5.2619 6.2873 6.2873 6.4806 6.4806 6.5189 6.5189 7.4345 7.4345 7.7050 7.7050 7.9863 7.9863 8.0648 8.0648 8.0943 8.0943 8.7151 8.7151 8.8102 8.8102 8.8899 8.8899 8.9713 8.9713 9.0555 9.0555 9.2145 9.2145 10.6109 10.6109 12.8412 12.8412 13.9118 13.9118 13.9533 13.9533 14.8264 14.8264 15.1604 15.1604 15.4786 15.4786 15.4996 15.4996 15.6573 15.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5847 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5225 -21.5225 -21.5221 -21.5221 -16.1912 -16.1912 -16.1535 -16.1535 -13.2501 -13.2501 -13.2496 -13.2496 -10.3567 -10.3567 -10.3546 -10.3546 -10.2606 -10.2606 -7.3911 -7.3911 -6.9511 -6.9511 -6.6615 -6.6615 -6.4872 -6.4872 -6.1275 -6.1275 -5.9466 -5.9466 -2.8033 -2.8033 -2.7125 -2.7125 -0.9145 -0.9145 -0.7917 -0.7917 -0.7441 -0.7441 -0.6692 -0.6692 0.7571 0.7571 5.0186 5.0186 5.5211 5.5211 5.8181 5.8181 6.1878 6.1878 6.4889 6.4889 6.5138 6.5138 7.1762 7.1762 7.6420 7.6420 7.7497 7.7497 8.0642 8.0642 8.2830 8.2830 8.5065 8.5065 8.5466 8.5466 8.6113 8.6113 8.9132 8.9132 9.0312 9.0312 9.3301 9.3301 9.9918 9.9918 13.3010 13.3010 14.0704 14.0704 14.2948 14.2948 14.7070 14.7070 15.1285 15.1285 15.3305 15.3305 15.4392 15.4392 15.6832 15.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5834 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5226 -21.5226 -21.5221 -21.5221 -16.1871 -16.1871 -16.1548 -16.1548 -13.2510 -13.2510 -13.2495 -13.2495 -10.3637 -10.3637 -10.3568 -10.3568 -10.2602 -10.2602 -7.4249 -7.4249 -6.9144 -6.9144 -6.4786 -6.4786 -6.4705 -6.4705 -6.2263 -6.2263 -6.1208 -6.1208 -2.7523 -2.7523 -2.6883 -2.6883 -0.8669 -0.8669 -0.7107 -0.7107 -0.6969 -0.6969 -0.6710 -0.6710 0.5829 0.5829 5.6381 5.6381 5.8652 5.8652 6.0893 6.0893 6.2804 6.2804 6.4787 6.4787 6.5111 6.5111 6.6553 6.6553 7.2044 7.2044 7.6352 7.6352 7.9680 7.9680 8.3074 8.3074 8.3114 8.3114 8.4543 8.4543 8.5124 8.5124 8.7927 8.7927 8.8510 8.8510 8.9486 8.9486 9.4189 9.4189 13.9514 13.9514 14.0409 14.0409 14.9283 14.9283 15.0689 15.0689 15.2435 15.2435 15.2692 15.2692 15.7194 15.7194 15.8898 15.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5834 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5227 -21.5227 -21.5222 -21.5222 -16.1784 -16.1784 -16.1624 -16.1624 -13.2509 -13.2509 -13.2493 -13.2493 -10.3642 -10.3642 -10.3546 -10.3546 -10.2600 -10.2600 -7.3612 -7.3612 -6.9911 -6.9911 -6.6658 -6.6658 -6.3951 -6.3951 -6.1859 -6.1859 -6.0738 -6.0738 -2.7178 -2.7178 -2.6911 -2.6911 -0.8110 -0.8110 -0.7164 -0.7164 -0.6729 -0.6729 -0.6566 -0.6566 0.6346 0.6346 5.3863 5.3863 5.7317 5.7317 6.0132 6.0132 6.1813 6.1813 6.4731 6.4731 6.7040 6.7040 6.9217 6.9217 7.1914 7.1914 7.6383 7.6383 7.8972 7.8972 7.9826 7.9826 8.2688 8.2688 8.3267 8.3267 8.5965 8.5965 8.7719 8.7719 8.8146 8.8146 9.3121 9.3121 9.3634 9.3634 13.7173 13.7173 14.3173 14.3173 14.8093 14.8093 14.9803 14.9803 15.6100 15.6100 15.7252 15.7252 15.8370 15.8370 16.1087 16.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5811 PWs) bands (ev): -57.1055 -57.1055 -30.0601 -30.0601 -21.5226 -21.5226 -21.5221 -21.5221 -16.1744 -16.1744 -16.1684 -16.1684 -13.2500 -13.2500 -13.2491 -13.2491 -10.3573 -10.3573 -10.3513 -10.3513 -10.2603 -10.2603 -7.2797 -7.2797 -7.0590 -7.0590 -6.7972 -6.7972 -6.5088 -6.5088 -6.0929 -6.0929 -5.8892 -5.8892 -2.7461 -2.7461 -2.7198 -2.7198 -0.8349 -0.8349 -0.7833 -0.7833 -0.6968 -0.6968 -0.6668 -0.6668 0.8692 0.8692 4.8900 4.8900 5.2356 5.2356 5.6922 5.6922 6.2548 6.2548 6.3457 6.3457 6.4815 6.4815 7.4148 7.4148 7.5741 7.5741 7.8600 7.8600 8.0483 8.0483 8.0838 8.0838 8.3323 8.3323 8.5056 8.5056 8.8147 8.8147 8.9258 8.9258 9.0053 9.0053 9.1197 9.1197 10.2758 10.2758 13.1681 13.1681 14.0868 14.0868 14.2965 14.2965 14.8629 14.8629 15.4127 15.4127 15.8506 15.8506 15.9843 15.9843 16.0943 16.0944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5847 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5225 -21.5225 -21.5221 -21.5221 -16.1912 -16.1912 -16.1535 -16.1535 -13.2501 -13.2501 -13.2496 -13.2496 -10.3567 -10.3567 -10.3546 -10.3546 -10.2606 -10.2606 -7.3911 -7.3911 -6.9511 -6.9511 -6.6615 -6.6615 -6.4872 -6.4872 -6.1275 -6.1275 -5.9466 -5.9466 -2.8033 -2.8033 -2.7125 -2.7125 -0.9145 -0.9145 -0.7917 -0.7917 -0.7441 -0.7441 -0.6692 -0.6692 0.7571 0.7571 5.0186 5.0186 5.5211 5.5211 5.8181 5.8181 6.1878 6.1878 6.4889 6.4889 6.5138 6.5138 7.1762 7.1762 7.6420 7.6420 7.7497 7.7497 8.0642 8.0642 8.2830 8.2830 8.5065 8.5065 8.5466 8.5466 8.6113 8.6113 8.9132 8.9132 9.0312 9.0312 9.3301 9.3301 9.9918 9.9918 13.3010 13.3010 14.0704 14.0704 14.2948 14.2948 14.7070 14.7070 15.1285 15.1285 15.3305 15.3305 15.4392 15.4392 15.6832 15.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5859 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5224 -21.5224 -21.5221 -21.5221 -16.1972 -16.1972 -16.1495 -16.1495 -13.2501 -13.2501 -13.2495 -13.2495 -10.3571 -10.3571 -10.3520 -10.3520 -10.2609 -10.2609 -7.4162 -7.4162 -6.8474 -6.8474 -6.7879 -6.7879 -6.3739 -6.3739 -6.1910 -6.1910 -5.8904 -5.8904 -2.8447 -2.8447 -2.7239 -2.7239 -0.9584 -0.9584 -0.8572 -0.8572 -0.7528 -0.7528 -0.6793 -0.6793 0.7734 0.7734 4.8989 4.8989 5.2605 5.2605 6.1308 6.1308 6.4715 6.4715 6.5145 6.5145 6.5471 6.5471 6.7990 6.7990 7.7675 7.7675 7.8881 7.8881 8.0966 8.0966 8.3028 8.3028 8.4359 8.4359 8.5108 8.5108 8.8685 8.8685 9.0804 9.0804 9.1684 9.1684 9.2769 9.2769 10.2922 10.2922 13.0532 13.0532 14.0303 14.0303 14.2225 14.2225 14.4615 14.4615 14.8129 14.8129 15.0909 15.0909 15.2339 15.2339 15.4458 15.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5811 PWs) bands (ev): -57.1055 -57.1055 -30.0601 -30.0601 -21.5226 -21.5226 -21.5222 -21.5222 -16.1777 -16.1777 -16.1638 -16.1638 -13.2506 -13.2506 -13.2492 -13.2492 -10.3620 -10.3620 -10.3530 -10.3530 -10.2601 -10.2601 -7.2958 -7.2958 -7.0949 -7.0949 -6.6922 -6.6922 -6.3924 -6.3924 -6.1949 -6.1949 -5.9855 -5.9855 -2.7300 -2.7300 -2.6997 -2.6997 -0.8117 -0.8117 -0.7382 -0.7382 -0.6938 -0.6938 -0.6613 -0.6613 0.7191 0.7191 5.0370 5.0370 5.6474 5.6474 5.9229 5.9229 6.3256 6.3256 6.4835 6.4835 6.6115 6.6115 6.8038 6.8038 7.5741 7.5741 7.6956 7.6956 8.0528 8.0528 8.0798 8.0798 8.2700 8.2700 8.2933 8.2933 8.3992 8.3992 8.7779 8.7779 8.9841 8.9841 9.2177 9.2177 9.8748 9.8748 13.5424 13.5424 14.1972 14.1972 14.5430 14.5430 14.9667 14.9667 15.4513 15.4513 15.8114 15.8114 16.0213 16.0213 16.2644 16.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5811 PWs) bands (ev): -57.1055 -57.1055 -30.0601 -30.0601 -21.5226 -21.5226 -21.5221 -21.5221 -16.1744 -16.1744 -16.1684 -16.1684 -13.2500 -13.2500 -13.2491 -13.2491 -10.3573 -10.3573 -10.3513 -10.3513 -10.2603 -10.2603 -7.2797 -7.2797 -7.0590 -7.0590 -6.7972 -6.7972 -6.5088 -6.5088 -6.0929 -6.0929 -5.8892 -5.8892 -2.7461 -2.7461 -2.7198 -2.7198 -0.8349 -0.8349 -0.7833 -0.7833 -0.6968 -0.6968 -0.6668 -0.6668 0.8692 0.8692 4.8900 4.8900 5.2356 5.2356 5.6922 5.6922 6.2548 6.2548 6.3457 6.3457 6.4815 6.4815 7.4148 7.4148 7.5741 7.5741 7.8600 7.8600 8.0483 8.0483 8.0838 8.0838 8.3323 8.3323 8.5056 8.5056 8.8147 8.8147 8.9258 8.9258 9.0053 9.0053 9.1197 9.1197 10.2758 10.2758 13.1681 13.1681 14.0868 14.0868 14.2965 14.2965 14.8629 14.8629 15.4127 15.4127 15.8506 15.8506 15.9843 15.9844 16.0943 16.0944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5811 PWs) bands (ev): -57.1055 -57.1055 -30.0601 -30.0601 -21.5226 -21.5226 -21.5222 -21.5222 -16.1777 -16.1777 -16.1638 -16.1638 -13.2506 -13.2506 -13.2492 -13.2492 -10.3620 -10.3620 -10.3530 -10.3530 -10.2601 -10.2601 -7.2958 -7.2958 -7.0949 -7.0949 -6.6922 -6.6922 -6.3924 -6.3924 -6.1949 -6.1949 -5.9855 -5.9855 -2.7300 -2.7300 -2.6997 -2.6997 -0.8117 -0.8117 -0.7382 -0.7382 -0.6938 -0.6938 -0.6613 -0.6613 0.7191 0.7191 5.0370 5.0370 5.6474 5.6474 5.9229 5.9229 6.3256 6.3256 6.4835 6.4835 6.6115 6.6115 6.8038 6.8038 7.5741 7.5741 7.6956 7.6956 8.0528 8.0528 8.0798 8.0798 8.2700 8.2700 8.2933 8.2933 8.3992 8.3992 8.7779 8.7779 8.9841 8.9841 9.2177 9.2177 9.8748 9.8748 13.5424 13.5424 14.1972 14.1972 14.5430 14.5430 14.9667 14.9667 15.4513 15.4513 15.8114 15.8114 16.0213 16.0213 16.2643 16.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5834 PWs) bands (ev): -57.1056 -57.1056 -30.0602 -30.0602 -21.5227 -21.5227 -21.5222 -21.5222 -16.1784 -16.1784 -16.1624 -16.1624 -13.2509 -13.2509 -13.2493 -13.2493 -10.3642 -10.3642 -10.3546 -10.3546 -10.2600 -10.2600 -7.3612 -7.3612 -6.9911 -6.9911 -6.6658 -6.6658 -6.3951 -6.3951 -6.1859 -6.1859 -6.0738 -6.0738 -2.7178 -2.7178 -2.6911 -2.6911 -0.8110 -0.8110 -0.7164 -0.7164 -0.6729 -0.6729 -0.6566 -0.6566 0.6346 0.6346 5.3863 5.3863 5.7317 5.7317 6.0132 6.0132 6.1813 6.1813 6.4731 6.4731 6.7040 6.7040 6.9217 6.9217 7.1914 7.1914 7.6383 7.6383 7.8972 7.8972 7.9826 7.9826 8.2688 8.2688 8.3267 8.3267 8.5965 8.5965 8.7719 8.7719 8.8146 8.8146 9.3121 9.3121 9.3634 9.3634 13.7173 13.7173 14.3173 14.3174 14.8093 14.8093 14.9803 14.9803 15.6100 15.6100 15.7252 15.7252 15.8370 15.8370 16.1087 16.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7026 ev ! total energy = -616.39095661 Ry Harris-Foulkes estimate = -616.39095661 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.91811567 Ry hartree contribution = 132.93223761 Ry xc contribution = -158.93601710 Ry ewald contribution = -428.46906146 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ba2TaBiO6.save init_run : 2.44s CPU 2.64s WALL ( 1 calls) electrons : 81.41s CPU 84.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.81s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 69.12s CPU 69.84s WALL ( 10 calls) sum_band : 10.22s CPU 11.32s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 1.94s CPU 3.29s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 399 calls) cegterg : 67.44s CPU 68.08s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.07s WALL ( 190 calls) addusdens : 1.39s CPU 2.43s WALL ( 10 calls) Called by *egterg: h_psi : 40.78s CPU 41.14s WALL ( 1045 calls) s_psi : 2.74s CPU 2.66s WALL ( 1045 calls) g_psi : 0.07s CPU 0.08s WALL ( 836 calls) cdiaghg : 18.60s CPU 18.79s WALL ( 1026 calls) cegterg:over : 2.49s CPU 2.62s WALL ( 836 calls) cegterg:upda : 2.10s CPU 2.13s WALL ( 836 calls) cegterg:last : 0.62s CPU 0.63s WALL ( 190 calls) cdiaghg:chol : 1.14s CPU 1.13s WALL ( 1026 calls) cdiaghg:inve : 0.91s CPU 0.84s WALL ( 1026 calls) cdiaghg:para : 1.49s CPU 1.52s WALL ( 2052 calls) Called by h_psi: h_psi:vloc : 35.10s CPU 35.46s WALL ( 1045 calls) h_psi:vnl : 5.54s CPU 5.54s WALL ( 1045 calls) add_vuspsi : 2.89s CPU 2.88s WALL ( 1045 calls) General routines calbec : 3.52s CPU 3.51s WALL ( 1235 calls) fft : 0.39s CPU 0.39s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 37.06s CPU 37.44s WALL ( 265472 calls) interpolate : 0.10s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 11.11s CPU 11.19s WALL ( 265881 calls) PWSCF : 1m28.92s CPU 1m33.63s WALL This run was terminated on: 14: 5:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=