Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:15:58 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 45 12 2725 1199 181 Max 78 46 13 2730 1225 187 Sum 2803 1639 463 98213 43599 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2205 a.u. unit-cell volume = 998.8950 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.220485 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Ta 13.00 180.94790 Ta( 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: 98213 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43599 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 308, 96) NL pseudopotentials 0.52 Mb ( 154, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2726) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 308, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.65 Mb ( 222, 2, 96) 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 79.96102, renormalised to 80.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 78.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 11.9 secs total energy = -543.22493916 Ry Harris-Foulkes estimate = -546.34866403 Ry estimated scf accuracy < 4.00951878 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-03, avg # of iterations = 5.4 total cpu time spent up to now is 21.1 secs total energy = -542.11978745 Ry Harris-Foulkes estimate = -548.44751480 Ry estimated scf accuracy < 17.78530202 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.5 secs total energy = -545.58052166 Ry Harris-Foulkes estimate = -545.75700422 Ry estimated scf accuracy < 0.55674392 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.6 secs total energy = -545.57570446 Ry Harris-Foulkes estimate = -545.62278529 Ry estimated scf accuracy < 0.15368330 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 5.3 total cpu time spent up to now is 40.7 secs total energy = -545.59278300 Ry Harris-Foulkes estimate = -545.60194206 Ry estimated scf accuracy < 0.02140058 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 5.9 total cpu time spent up to now is 48.4 secs total energy = -545.59802884 Ry Harris-Foulkes estimate = -545.59860336 Ry estimated scf accuracy < 0.00137766 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 8.0 total cpu time spent up to now is 57.0 secs total energy = -545.59821838 Ry Harris-Foulkes estimate = -545.59829753 Ry estimated scf accuracy < 0.00014325 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.4 total cpu time spent up to now is 63.0 secs total energy = -545.59826843 Ry Harris-Foulkes estimate = -545.59827691 Ry estimated scf accuracy < 0.00002674 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 1.9 total cpu time spent up to now is 67.5 secs total energy = -545.59826835 Ry Harris-Foulkes estimate = -545.59827065 Ry estimated scf accuracy < 0.00000612 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 74.3 secs total energy = -545.59827085 Ry Harris-Foulkes estimate = -545.59827088 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 3.3 total cpu time spent up to now is 80.3 secs total energy = -545.59827085 Ry Harris-Foulkes estimate = -545.59827089 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.7 secs total energy = -545.59827086 Ry Harris-Foulkes estimate = -545.59827087 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.7 total cpu time spent up to now is 91.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5521 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8737 -28.8737 -21.5848 -21.5848 -21.5848 -21.5848 -15.4576 -15.4576 -15.3306 -15.3306 -10.5424 -10.5424 -9.3802 -9.3802 -9.3802 -9.3802 -6.7013 -6.7013 -6.2841 -6.2841 -6.2841 -6.2841 -5.3845 -5.3845 -4.9164 -4.9164 -4.9164 -4.9164 -2.3635 -2.3635 -1.9955 -1.9955 -0.5486 -0.5486 -0.5486 -0.5486 0.0065 0.0065 0.0065 0.0065 5.9471 5.9471 6.0832 6.0832 6.0832 6.0832 6.9960 6.9960 7.2769 7.2769 7.2769 7.2769 8.0044 8.0044 8.5264 8.5264 8.5264 8.5264 8.8454 8.8454 8.8454 8.8454 8.8602 8.8602 9.5020 9.5020 9.7025 9.7025 9.7025 9.7025 9.8213 9.8213 9.8389 9.8389 9.8389 9.8389 13.0389 13.0389 13.0389 13.0389 13.3018 13.3018 14.5095 14.5095 14.5095 14.5095 15.6830 15.6830 15.8597 15.8597 15.8597 15.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5423 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8737 -28.8737 -21.5849 -21.5849 -21.5847 -21.5847 -15.4440 -15.4440 -15.3410 -15.3410 -10.5479 -10.5479 -9.4066 -9.4066 -9.3970 -9.3970 -6.5976 -6.5976 -6.2127 -6.2127 -6.1772 -6.1772 -5.4966 -5.4966 -5.1036 -5.1036 -5.0366 -5.0366 -2.2596 -2.2596 -1.9721 -1.9721 -0.4585 -0.4585 -0.3703 -0.3703 -0.0062 -0.0062 0.0629 0.0629 6.1955 6.1955 6.3020 6.3020 6.3218 6.3218 6.9131 6.9131 7.1487 7.1487 7.2584 7.2584 7.7826 7.7826 8.2226 8.2226 8.4001 8.4001 8.5040 8.5040 8.5084 8.5084 8.9325 8.9325 9.1509 9.1509 9.3675 9.3675 9.4404 9.4404 9.6139 9.6139 9.6326 9.6326 9.7328 9.7328 13.3851 13.3851 13.4001 13.4001 13.6740 13.6740 14.9966 14.9966 15.0030 15.0030 16.0047 16.0047 16.1281 16.1281 16.1619 16.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5435 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8736 -28.8736 -21.5853 -21.5853 -21.5847 -21.5847 -15.4099 -15.4099 -15.3699 -15.3699 -10.5571 -10.5571 -9.4502 -9.4502 -9.4234 -9.4234 -6.2956 -6.2956 -6.0467 -6.0467 -5.9359 -5.9359 -5.8105 -5.8105 -5.4451 -5.4451 -5.2988 -5.2988 -2.0714 -2.0714 -1.9654 -1.9654 -0.2572 -0.2572 -0.0812 -0.0812 -0.0252 -0.0252 0.1285 0.1285 6.5384 6.5384 6.8649 6.8649 6.9229 6.9229 6.9743 6.9743 7.1209 7.1209 7.1768 7.1768 7.2353 7.2353 7.6508 7.6508 7.9069 7.9069 7.9874 7.9874 8.0441 8.0441 8.3242 8.3242 9.0781 9.0781 9.1402 9.1402 9.1474 9.1474 9.2749 9.2749 9.3145 9.3145 9.4882 9.4882 13.9378 13.9378 13.9805 13.9805 14.3087 14.3087 15.8445 15.8445 15.9281 15.9281 16.3564 16.3564 16.3756 16.3756 16.4427 16.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5423 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8737 -28.8737 -21.5849 -21.5849 -21.5847 -21.5847 -15.4440 -15.4440 -15.3410 -15.3410 -10.5479 -10.5479 -9.4066 -9.4066 -9.3970 -9.3970 -6.5976 -6.5976 -6.2127 -6.2127 -6.1772 -6.1772 -5.4966 -5.4966 -5.1036 -5.1036 -5.0366 -5.0366 -2.2596 -2.2596 -1.9721 -1.9721 -0.4585 -0.4585 -0.3703 -0.3703 -0.0062 -0.0062 0.0629 0.0629 6.1955 6.1955 6.3020 6.3020 6.3218 6.3218 6.9131 6.9131 7.1487 7.1487 7.2584 7.2584 7.7826 7.7826 8.2226 8.2226 8.4001 8.4001 8.5040 8.5040 8.5084 8.5084 8.9325 8.9325 9.1509 9.1509 9.3675 9.3675 9.4404 9.4404 9.6139 9.6139 9.6326 9.6326 9.7328 9.7328 13.3851 13.3851 13.4001 13.4001 13.6740 13.6740 14.9966 14.9966 15.0030 15.0030 16.0047 16.0047 16.1281 16.1281 16.1619 16.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5397 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8737 -28.8737 -21.5849 -21.5849 -21.5848 -21.5848 -15.4410 -15.4410 -15.3428 -15.3428 -10.5461 -10.5461 -9.4137 -9.4137 -9.3873 -9.3873 -6.6939 -6.6939 -6.2765 -6.2765 -6.0038 -6.0038 -5.5704 -5.5704 -5.1601 -5.1601 -4.9559 -4.9559 -2.2244 -2.2244 -1.9605 -1.9605 -0.4035 -0.4035 -0.3426 -0.3426 0.0290 0.0290 0.0505 0.0505 5.9704 5.9704 6.0783 6.0783 6.7785 6.7785 6.9090 6.9090 7.1538 7.1538 7.2561 7.2561 7.6294 7.6294 8.1785 8.1785 8.3675 8.3675 8.5804 8.5804 8.5923 8.5923 8.6001 8.6001 8.8281 8.8281 9.4543 9.4543 9.5107 9.5107 9.5145 9.5145 9.6163 9.6163 9.8103 9.8103 13.1692 13.1692 13.7035 13.7035 13.9295 13.9295 15.0895 15.0895 15.1257 15.1257 16.0528 16.0528 16.2679 16.2679 16.2683 16.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5442 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8736 -28.8736 -21.5853 -21.5853 -21.5849 -21.5849 -15.4175 -15.4175 -15.3615 -15.3615 -10.5484 -10.5484 -9.4293 -9.4293 -9.4088 -9.4088 -6.6174 -6.6174 -6.1870 -6.1870 -6.0745 -6.0745 -5.5195 -5.5195 -5.3213 -5.3213 -5.1059 -5.1059 -2.0712 -2.0712 -1.9358 -1.9358 -0.2418 -0.2418 -0.0748 -0.0748 0.0044 0.0044 0.1131 0.1131 6.1846 6.1846 6.3045 6.3045 6.5158 6.5158 6.8459 6.8459 7.1447 7.1447 7.2017 7.2017 7.5728 7.5728 7.9094 7.9094 8.0763 8.0763 8.1312 8.1312 8.1921 8.1921 8.7331 8.7331 8.8353 8.8353 9.1415 9.1415 9.1597 9.1597 9.2315 9.2315 9.2893 9.2893 9.6769 9.6769 13.5600 13.5600 14.1700 14.1700 14.4332 14.4332 15.8429 15.8429 16.0238 16.0238 16.2926 16.2926 16.4799 16.4799 16.6398 16.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5410 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8735 -28.8735 -21.5854 -21.5854 -21.5849 -21.5849 -15.3931 -15.3931 -15.3841 -15.3841 -10.5517 -10.5517 -9.4463 -9.4463 -9.4163 -9.4163 -6.4491 -6.4491 -6.2450 -6.2450 -5.9797 -5.9797 -5.6397 -5.6397 -5.3903 -5.3903 -5.1860 -5.1860 -1.9848 -1.9848 -1.9577 -1.9577 -0.1163 -0.1163 -0.0701 -0.0701 0.0679 0.0679 0.1024 0.1024 6.2358 6.2358 6.5917 6.5917 6.7831 6.7831 6.8601 6.8601 6.9204 6.9204 7.1725 7.1725 7.3978 7.3978 7.7024 7.7024 7.8741 7.8741 7.9981 7.9981 8.1902 8.1902 8.5628 8.5628 8.9391 8.9391 8.9804 8.9804 9.0082 9.0082 9.2053 9.2053 9.2407 9.2407 9.4442 9.4442 14.0417 14.0417 14.1954 14.1954 14.5121 14.5121 16.0146 16.0146 16.3310 16.3310 16.5882 16.5882 16.9223 16.9223 16.9752 16.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5422 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8736 -28.8736 -21.5852 -21.5852 -21.5848 -21.5848 -15.4250 -15.4250 -15.3560 -15.3560 -10.5512 -10.5512 -9.4361 -9.4361 -9.4035 -9.4035 -6.5813 -6.5813 -6.0915 -6.0915 -5.9747 -5.9747 -5.7040 -5.7040 -5.3664 -5.3664 -5.0542 -5.0542 -2.1311 -2.1311 -1.9476 -1.9476 -0.3135 -0.3135 -0.1642 -0.1642 -0.0013 -0.0013 0.0974 0.0974 6.0124 6.0124 6.6920 6.6920 6.8243 6.8243 6.9234 6.9234 7.1450 7.1450 7.2118 7.2118 7.4096 7.4096 7.8098 7.8098 8.0644 8.0644 8.1523 8.1523 8.3449 8.3449 8.6354 8.6354 8.8679 8.8679 9.1686 9.1686 9.3347 9.3347 9.3826 9.3826 9.4814 9.4814 9.5814 9.5814 13.7219 13.7219 13.8359 13.8359 14.1257 14.1257 15.5997 15.5997 15.7406 15.7406 16.1717 16.1717 16.3462 16.3462 16.7092 16.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5435 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8736 -28.8736 -21.5853 -21.5853 -21.5847 -21.5847 -15.4099 -15.4099 -15.3699 -15.3699 -10.5571 -10.5571 -9.4502 -9.4502 -9.4234 -9.4234 -6.2956 -6.2956 -6.0467 -6.0467 -5.9359 -5.9359 -5.8105 -5.8105 -5.4451 -5.4451 -5.2988 -5.2988 -2.0714 -2.0714 -1.9654 -1.9654 -0.2572 -0.2572 -0.0812 -0.0812 -0.0252 -0.0252 0.1285 0.1285 6.5384 6.5384 6.8649 6.8649 6.9229 6.9229 6.9743 6.9743 7.1209 7.1209 7.1768 7.1768 7.2353 7.2353 7.6508 7.6508 7.9069 7.9069 7.9874 7.9874 8.0441 8.0441 8.3242 8.3242 9.0781 9.0781 9.1402 9.1402 9.1474 9.1474 9.2749 9.2749 9.3145 9.3145 9.4882 9.4882 13.9378 13.9378 13.9805 13.9805 14.3087 14.3087 15.8445 15.8445 15.9281 15.9281 16.3564 16.3564 16.3756 16.3756 16.4427 16.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5442 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8736 -28.8736 -21.5853 -21.5853 -21.5849 -21.5849 -15.4175 -15.4175 -15.3615 -15.3615 -10.5484 -10.5484 -9.4293 -9.4293 -9.4088 -9.4088 -6.6174 -6.6174 -6.1870 -6.1870 -6.0745 -6.0745 -5.5195 -5.5195 -5.3213 -5.3213 -5.1059 -5.1059 -2.0712 -2.0712 -1.9358 -1.9358 -0.2418 -0.2418 -0.0748 -0.0748 0.0044 0.0044 0.1131 0.1131 6.1846 6.1846 6.3045 6.3045 6.5158 6.5158 6.8459 6.8459 7.1447 7.1447 7.2017 7.2017 7.5728 7.5728 7.9094 7.9094 8.0763 8.0763 8.1312 8.1312 8.1921 8.1921 8.7331 8.7331 8.8353 8.8353 9.1415 9.1415 9.1597 9.1597 9.2315 9.2315 9.2893 9.2893 9.6769 9.6769 13.5600 13.5600 14.1700 14.1700 14.4332 14.4332 15.8429 15.8429 16.0238 16.0238 16.2926 16.2926 16.4799 16.4799 16.6398 16.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5458 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8735 -28.8735 -21.5856 -21.5856 -21.5850 -21.5850 -15.4135 -15.4135 -15.3624 -15.3624 -10.5375 -10.5375 -9.4038 -9.4038 -9.3990 -9.3990 -6.8421 -6.8421 -6.2986 -6.2986 -6.2643 -6.2643 -5.3010 -5.3010 -5.1601 -5.1601 -5.0140 -5.0140 -1.9972 -1.9972 -1.9050 -1.9050 -0.1594 -0.1594 0.0337 0.0337 0.0661 0.0661 0.1240 0.1240 5.9276 5.9276 6.0611 6.0611 6.1543 6.1543 6.2911 6.2911 7.1575 7.1575 7.1830 7.1830 7.8215 7.8215 8.0476 8.0476 8.0866 8.0866 8.2408 8.2408 8.3394 8.3394 8.3953 8.3953 8.8054 8.8054 8.9716 8.9716 9.0122 9.0122 9.3797 9.3797 9.5372 9.5372 9.7735 9.7735 13.3062 13.3062 14.5067 14.5067 14.7871 14.7871 16.0673 16.0673 16.2753 16.2753 16.3325 16.3325 16.8761 16.8762 16.8829 16.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5438 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8735 -28.8735 -21.5856 -21.5856 -21.5851 -21.5851 -15.4007 -15.4007 -15.3741 -15.3741 -10.5398 -10.5398 -9.4195 -9.4195 -9.3999 -9.3999 -6.7362 -6.7362 -6.4099 -6.4099 -6.1749 -6.1749 -5.3993 -5.3993 -5.1386 -5.1386 -5.0581 -5.0581 -1.9488 -1.9488 -1.9118 -1.9118 -0.0792 -0.0792 0.0427 0.0427 0.0988 0.0988 0.1115 0.1115 6.0106 6.0106 6.1745 6.1745 6.2183 6.2183 6.3163 6.3163 7.0201 7.0201 7.1772 7.1772 7.6656 7.6656 7.7808 7.7808 7.9718 7.9718 7.9954 7.9954 8.6729 8.6729 8.7296 8.7296 8.7630 8.7630 8.8692 8.8692 9.0699 9.0699 9.1816 9.1816 9.2220 9.2220 9.6745 9.6745 13.6254 13.6254 14.4903 14.4903 14.7801 14.7801 16.4142 16.4142 16.4405 16.4405 16.6883 16.6883 16.9071 16.9071 17.0634 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5410 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8735 -28.8735 -21.5854 -21.5854 -21.5849 -21.5849 -15.3931 -15.3931 -15.3841 -15.3841 -10.5517 -10.5517 -9.4463 -9.4463 -9.4163 -9.4163 -6.4491 -6.4491 -6.2450 -6.2450 -5.9797 -5.9797 -5.6397 -5.6397 -5.3903 -5.3903 -5.1860 -5.1860 -1.9848 -1.9848 -1.9577 -1.9577 -0.1163 -0.1163 -0.0701 -0.0701 0.0679 0.0679 0.1024 0.1024 6.2358 6.2358 6.5917 6.5917 6.7831 6.7831 6.8601 6.8601 6.9204 6.9204 7.1725 7.1725 7.3978 7.3978 7.7024 7.7024 7.8741 7.8741 7.9981 7.9981 8.1902 8.1902 8.5628 8.5628 8.9391 8.9391 8.9804 8.9804 9.0082 9.0082 9.2053 9.2053 9.2407 9.2407 9.4442 9.4442 14.0417 14.0417 14.1954 14.1954 14.5121 14.5121 16.0146 16.0146 16.3310 16.3310 16.5882 16.5882 16.9223 16.9223 16.9752 16.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5442 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8736 -28.8736 -21.5853 -21.5853 -21.5849 -21.5849 -15.4175 -15.4175 -15.3615 -15.3615 -10.5484 -10.5484 -9.4293 -9.4293 -9.4088 -9.4088 -6.6174 -6.6174 -6.1870 -6.1870 -6.0745 -6.0745 -5.5195 -5.5195 -5.3213 -5.3213 -5.1059 -5.1059 -2.0712 -2.0712 -1.9358 -1.9358 -0.2418 -0.2418 -0.0748 -0.0748 0.0044 0.0044 0.1131 0.1131 6.1846 6.1846 6.3045 6.3045 6.5158 6.5158 6.8459 6.8459 7.1447 7.1447 7.2017 7.2017 7.5728 7.5728 7.9094 7.9094 8.0763 8.0763 8.1312 8.1312 8.1921 8.1921 8.7331 8.7331 8.8353 8.8353 9.1415 9.1415 9.1597 9.1597 9.2315 9.2315 9.2893 9.2893 9.6769 9.6769 13.5600 13.5600 14.1700 14.1700 14.4332 14.4332 15.8429 15.8429 16.0238 16.0238 16.2926 16.2926 16.4799 16.4799 16.6398 16.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5422 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8736 -28.8736 -21.5852 -21.5852 -21.5848 -21.5848 -15.4250 -15.4250 -15.3560 -15.3560 -10.5512 -10.5512 -9.4361 -9.4361 -9.4035 -9.4035 -6.5813 -6.5813 -6.0915 -6.0915 -5.9747 -5.9747 -5.7040 -5.7040 -5.3664 -5.3664 -5.0542 -5.0542 -2.1311 -2.1311 -1.9476 -1.9476 -0.3135 -0.3135 -0.1642 -0.1642 -0.0013 -0.0013 0.0974 0.0974 6.0124 6.0124 6.6920 6.6920 6.8243 6.8243 6.9234 6.9234 7.1450 7.1450 7.2118 7.2118 7.4096 7.4096 7.8098 7.8098 8.0644 8.0644 8.1523 8.1523 8.3449 8.3449 8.6354 8.6354 8.8679 8.8679 9.1686 9.1686 9.3347 9.3347 9.3826 9.3826 9.4814 9.4814 9.5814 9.5814 13.7219 13.7219 13.8359 13.8359 14.1257 14.1257 15.5997 15.5997 15.7406 15.7406 16.1717 16.1717 16.3462 16.3462 16.7092 16.7093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5436 PWs) bands (ev): -57.3873 -57.3873 -30.2476 -30.2476 -28.8735 -28.8735 -21.5855 -21.5855 -21.5850 -21.5850 -15.3986 -15.3986 -15.3772 -15.3772 -10.5445 -10.5445 -9.4341 -9.4341 -9.4020 -9.4020 -6.6520 -6.6520 -6.3514 -6.3514 -6.0645 -6.0645 -5.5596 -5.5596 -5.1922 -5.1922 -5.0869 -5.0869 -1.9671 -1.9671 -1.9227 -1.9227 -0.0877 -0.0877 0.0182 0.0182 0.0626 0.0626 0.1024 0.1024 5.9996 5.9996 6.2617 6.2617 6.4295 6.4295 6.8012 6.8012 6.8715 6.8715 7.2165 7.2165 7.5138 7.5138 7.7231 7.7231 7.8630 7.8630 8.1943 8.1943 8.3714 8.3714 8.7456 8.7456 8.8056 8.8056 8.8465 8.8465 8.9645 8.9645 9.2620 9.2620 9.2969 9.2969 9.5474 9.5474 13.8550 13.8550 14.2787 14.2787 14.7084 14.7084 16.2534 16.2534 16.7016 16.7016 16.7807 16.7808 16.8064 16.8065 16.9184 16.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5410 PWs) bands (ev): -57.3873 -57.3873 -30.2475 -30.2475 -28.8735 -28.8735 -21.5854 -21.5854 -21.5849 -21.5849 -15.3931 -15.3931 -15.3841 -15.3841 -10.5517 -10.5517 -9.4463 -9.4463 -9.4163 -9.4163 -6.4491 -6.4491 -6.2450 -6.2450 -5.9797 -5.9797 -5.6397 -5.6397 -5.3903 -5.3903 -5.1860 -5.1860 -1.9848 -1.9848 -1.9577 -1.9577 -0.1163 -0.1163 -0.0701 -0.0701 0.0679 0.0679 0.1024 0.1024 6.2358 6.2358 6.5917 6.5917 6.7831 6.7831 6.8601 6.8601 6.9204 6.9204 7.1725 7.1725 7.3978 7.3978 7.7024 7.7024 7.8741 7.8741 7.9981 7.9981 8.1902 8.1902 8.5628 8.5628 8.9391 8.9391 8.9804 8.9804 9.0082 9.0082 9.2053 9.2053 9.2407 9.2407 9.4442 9.4442 14.0417 14.0417 14.1954 14.1954 14.5121 14.5121 16.0146 16.0146 16.3310 16.3310 16.5882 16.5882 16.9223 16.9223 16.9752 16.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5436 PWs) bands (ev): -57.3873 -57.3873 -30.2476 -30.2476 -28.8735 -28.8735 -21.5855 -21.5855 -21.5850 -21.5850 -15.3986 -15.3986 -15.3772 -15.3772 -10.5445 -10.5445 -9.4341 -9.4341 -9.4020 -9.4020 -6.6520 -6.6520 -6.3514 -6.3514 -6.0645 -6.0645 -5.5596 -5.5596 -5.1922 -5.1922 -5.0869 -5.0869 -1.9671 -1.9671 -1.9227 -1.9227 -0.0877 -0.0877 0.0182 0.0182 0.0626 0.0626 0.1024 0.1024 5.9996 5.9996 6.2617 6.2617 6.4295 6.4295 6.8012 6.8012 6.8715 6.8715 7.2165 7.2165 7.5138 7.5138 7.7231 7.7231 7.8630 7.8630 8.1943 8.1943 8.3714 8.3714 8.7456 8.7456 8.8056 8.8056 8.8465 8.8465 8.9645 8.9645 9.2620 9.2620 9.2969 9.2969 9.5474 9.5474 13.8550 13.8550 14.2787 14.2787 14.7084 14.7084 16.2534 16.2534 16.7016 16.7016 16.7807 16.7807 16.8064 16.8064 16.9183 16.9183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5438 PWs) bands (ev): -57.3874 -57.3874 -30.2476 -30.2476 -28.8735 -28.8735 -21.5856 -21.5856 -21.5851 -21.5851 -15.4007 -15.4007 -15.3741 -15.3741 -10.5398 -10.5398 -9.4195 -9.4195 -9.3999 -9.3999 -6.7362 -6.7362 -6.4099 -6.4099 -6.1749 -6.1749 -5.3993 -5.3993 -5.1386 -5.1386 -5.0581 -5.0581 -1.9488 -1.9488 -1.9118 -1.9118 -0.0792 -0.0792 0.0427 0.0427 0.0988 0.0988 0.1115 0.1115 6.0106 6.0106 6.1745 6.1745 6.2183 6.2183 6.3163 6.3163 7.0201 7.0201 7.1772 7.1772 7.6656 7.6656 7.7808 7.7808 7.9718 7.9718 7.9954 7.9954 8.6729 8.6729 8.7296 8.7296 8.7630 8.7630 8.8692 8.8692 9.0699 9.0699 9.1816 9.1816 9.2220 9.2220 9.6745 9.6745 13.6254 13.6254 14.4903 14.4903 14.7801 14.7801 16.4142 16.4142 16.4405 16.4405 16.6883 16.6883 16.9070 16.9071 17.0634 17.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4344 ev ! total energy = -545.59827086 Ry Harris-Foulkes estimate = -545.59827087 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.25249487 Ry hartree contribution = 102.83080685 Ry xc contribution = -144.81919993 Ry ewald contribution = -394.35738291 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ba2YTaO6.save init_run : 2.22s CPU 2.32s WALL ( 1 calls) electrons : 84.50s CPU 85.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 1.76s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 71.82s CPU 72.68s WALL ( 13 calls) sum_band : 10.84s CPU 10.93s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 1.76s CPU 1.77s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 513 calls) cegterg : 69.82s CPU 70.52s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.38s WALL ( 247 calls) addusdens : 1.39s CPU 1.39s WALL ( 13 calls) Called by *egterg: h_psi : 40.78s CPU 41.29s WALL ( 1336 calls) s_psi : 3.05s CPU 3.04s WALL ( 1336 calls) g_psi : 0.05s CPU 0.08s WALL ( 1070 calls) cdiaghg : 20.35s CPU 20.65s WALL ( 1317 calls) cegterg:over : 2.46s CPU 2.50s WALL ( 1070 calls) cegterg:upda : 2.18s CPU 2.12s WALL ( 1070 calls) cegterg:last : 0.71s CPU 0.67s WALL ( 247 calls) cdiaghg:chol : 1.25s CPU 1.23s WALL ( 1317 calls) cdiaghg:inve : 0.93s CPU 0.92s WALL ( 1317 calls) cdiaghg:para : 1.50s CPU 1.62s WALL ( 2634 calls) Called by h_psi: h_psi:vloc : 34.67s CPU 35.11s WALL ( 1336 calls) h_psi:vnl : 6.01s CPU 6.05s WALL ( 1336 calls) add_vuspsi : 3.17s CPU 3.23s WALL ( 1336 calls) General routines calbec : 3.85s CPU 3.83s WALL ( 1583 calls) fft : 0.18s CPU 0.22s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 38.09s CPU 38.73s WALL ( 303640 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 11.34s CPU 11.75s WALL ( 304166 calls) PWSCF : 1m31.54s CPU 1m34.03s WALL This run was terminated on: 14:17:32 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=