Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45: 9 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 46 13 2760 1245 189 Max 79 47 14 2764 1266 192 Sum 2839 1663 475 99461 45239 6855 bravais-lattice index = 14 lattice parameter (alat) = 11.2666 a.u. unit-cell volume = 1011.2650 (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 = 48.0000 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)= 11.266611 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 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) Nb 13.00 92.90640 Nb( 1.00) O 6.00 15.99940 O( 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: 99461 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 328, 96) NL pseudopotentials 0.56 Mb ( 164, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2763) G-vector shells 0.00 Mb ( 633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 328, 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= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.96052, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 79.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 11.8 secs total energy = -520.79271286 Ry Harris-Foulkes estimate = -523.69078732 Ry estimated scf accuracy < 3.73738750 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.7 total cpu time spent up to now is 20.5 secs total energy = -519.82852468 Ry Harris-Foulkes estimate = -525.58832919 Ry estimated scf accuracy < 16.14830961 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.0 secs total energy = -522.96271627 Ry Harris-Foulkes estimate = -523.14351989 Ry estimated scf accuracy < 0.53431400 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 4.5 total cpu time spent up to now is 34.2 secs total energy = -522.98736051 Ry Harris-Foulkes estimate = -523.01626424 Ry estimated scf accuracy < 0.10693995 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 5.3 total cpu time spent up to now is 40.7 secs total energy = -522.99129297 Ry Harris-Foulkes estimate = -523.00088219 Ry estimated scf accuracy < 0.02229359 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 6.2 total cpu time spent up to now is 49.0 secs total energy = -522.99736305 Ry Harris-Foulkes estimate = -522.99857231 Ry estimated scf accuracy < 0.00270720 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 4.9 total cpu time spent up to now is 55.5 secs total energy = -522.99791541 Ry Harris-Foulkes estimate = -522.99791849 Ry estimated scf accuracy < 0.00001604 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 4.6 total cpu time spent up to now is 65.0 secs total energy = -522.99793183 Ry Harris-Foulkes estimate = -522.99794086 Ry estimated scf accuracy < 0.00002571 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.2 total cpu time spent up to now is 70.2 secs total energy = -522.99793372 Ry Harris-Foulkes estimate = -522.99793442 Ry estimated scf accuracy < 0.00000163 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 4.0 total cpu time spent up to now is 77.2 secs total energy = -522.99793456 Ry Harris-Foulkes estimate = -522.99793461 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 2.3 total cpu time spent up to now is 81.9 secs total energy = -522.99793453 Ry Harris-Foulkes estimate = -522.99793457 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 87.4 secs total energy = -522.99793454 Ry Harris-Foulkes estimate = -522.99793455 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 4.5 total cpu time spent up to now is 94.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -44.3957 -44.3957 -29.8288 -29.8288 -22.0893 -22.0893 -20.0425 -20.0425 -20.0425 -20.0425 -15.7529 -15.7529 -15.6359 -15.6359 -11.1888 -11.1888 -9.9120 -9.9120 -9.9120 -9.9120 -6.7641 -6.7641 -6.4674 -6.4674 -6.4674 -6.4674 -5.5335 -5.5335 -5.2797 -5.2797 -5.2797 -5.2797 -2.6352 -2.6352 -2.2862 -2.2862 -0.8038 -0.8038 -0.8038 -0.8038 -0.2798 -0.2798 -0.2798 -0.2798 5.8046 5.8046 5.8046 5.8046 6.2720 6.2720 6.6279 6.6279 6.9079 6.9079 6.9079 6.9079 8.0127 8.0127 8.2993 8.2993 8.2993 8.2993 8.6905 8.6905 8.6905 8.6905 8.7054 8.7054 9.3727 9.3727 9.4989 9.4989 9.4989 9.4989 9.6980 9.6980 9.7157 9.7157 9.7157 9.7157 12.8725 12.8725 12.8725 12.8725 12.9252 12.9252 14.2633 14.2633 14.2633 14.2633 15.4313 15.4313 15.6225 15.6225 15.6225 15.6225 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 ( 5696 PWs) bands (ev): -44.3952 -44.3952 -29.8288 -29.8288 -22.0894 -22.0894 -20.0428 -20.0428 -20.0424 -20.0424 -15.7401 -15.7401 -15.6455 -15.6455 -11.1935 -11.1935 -9.9280 -9.9280 -9.9251 -9.9251 -6.6854 -6.6854 -6.3801 -6.3801 -6.3595 -6.3595 -5.6552 -5.6552 -5.4477 -5.4477 -5.4024 -5.4024 -2.5365 -2.5365 -2.2645 -2.2645 -0.7186 -0.7186 -0.6355 -0.6355 -0.2919 -0.2919 -0.2286 -0.2286 6.0000 6.0000 6.0126 6.0126 6.4476 6.4476 6.5940 6.5940 6.7749 6.7749 6.8728 6.8728 7.7777 7.7777 8.0665 8.0665 8.1926 8.1926 8.3832 8.3832 8.3899 8.3899 8.7714 8.7714 9.0373 9.0373 9.1867 9.1867 9.2442 9.2442 9.5142 9.5142 9.5342 9.5342 9.6164 9.6164 13.1810 13.1810 13.2130 13.2130 13.2688 13.2688 14.7415 14.7415 14.7428 14.7428 15.6421 15.6421 15.7956 15.7956 15.8467 15.8468 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 ( 5675 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0895 -22.0895 -20.0435 -20.0435 -20.0424 -20.0424 -15.7085 -15.7085 -15.6719 -15.6719 -11.2013 -11.2013 -9.9550 -9.9550 -9.9459 -9.9459 -6.4452 -6.4452 -6.1440 -6.1440 -6.0763 -6.0763 -5.9713 -5.9713 -5.7961 -5.7961 -5.7090 -5.7090 -2.3586 -2.3586 -2.2574 -2.2574 -0.5296 -0.5296 -0.3615 -0.3615 -0.3126 -0.3126 -0.1696 -0.1696 6.2605 6.2605 6.4421 6.4421 6.4808 6.4808 6.7093 6.7093 6.8066 6.8066 7.0492 7.0492 7.2376 7.2376 7.7192 7.7192 7.8380 7.8380 7.9383 7.9383 7.9921 7.9921 8.2664 8.2664 8.8679 8.8679 8.9278 8.9278 8.9524 8.9524 9.2140 9.2140 9.2519 9.2519 9.4062 9.4062 13.7556 13.7556 13.7782 13.7782 13.8613 13.8613 15.4500 15.4500 15.5252 15.5252 15.8232 15.8232 15.9233 15.9233 15.9291 15.9291 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 ( 5696 PWs) bands (ev): -44.3952 -44.3952 -29.8288 -29.8288 -22.0894 -22.0894 -20.0428 -20.0428 -20.0424 -20.0424 -15.7401 -15.7401 -15.6455 -15.6455 -11.1935 -11.1935 -9.9280 -9.9280 -9.9251 -9.9251 -6.6854 -6.6854 -6.3801 -6.3801 -6.3595 -6.3595 -5.6552 -5.6552 -5.4477 -5.4477 -5.4024 -5.4024 -2.5365 -2.5365 -2.2645 -2.2645 -0.7186 -0.7186 -0.6355 -0.6355 -0.2919 -0.2919 -0.2286 -0.2286 6.0000 6.0000 6.0126 6.0126 6.4476 6.4476 6.5940 6.5940 6.7749 6.7749 6.8728 6.8728 7.7777 7.7777 8.0665 8.0665 8.1926 8.1926 8.3832 8.3832 8.3899 8.3899 8.7714 8.7714 9.0373 9.0373 9.1867 9.1867 9.2442 9.2442 9.5142 9.5142 9.5342 9.5342 9.6164 9.6164 13.1810 13.1810 13.2130 13.2130 13.2688 13.2688 14.7415 14.7415 14.7428 14.7428 15.6421 15.6421 15.7956 15.7956 15.8467 15.8468 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 ( 5697 PWs) bands (ev): -44.3952 -44.3952 -29.8287 -29.8287 -22.0894 -22.0894 -20.0429 -20.0429 -20.0426 -20.0426 -15.7371 -15.7371 -15.6473 -15.6473 -11.1924 -11.1924 -9.9338 -9.9338 -9.9166 -9.9166 -6.7786 -6.7786 -6.4604 -6.4604 -6.1436 -6.1436 -5.8108 -5.8108 -5.4512 -5.4512 -5.3214 -5.3214 -2.5033 -2.5033 -2.2541 -2.2541 -0.6671 -0.6671 -0.6088 -0.6088 -0.2582 -0.2582 -0.2419 -0.2419 5.8024 5.8024 5.9925 5.9925 6.4418 6.4418 6.7638 6.7638 6.7997 6.7997 6.8563 6.8563 7.6910 7.6910 8.0362 8.0362 8.1530 8.1530 8.4458 8.4458 8.4762 8.4762 8.4829 8.4829 8.6761 8.6761 9.3219 9.3219 9.3686 9.3686 9.4075 9.4075 9.4544 9.4544 9.6872 9.6872 12.8955 12.8955 13.5134 13.5134 13.5646 13.5646 14.8203 14.8203 14.8694 14.8694 15.7738 15.7738 15.8336 15.8336 15.8371 15.8371 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 ( 5670 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0896 -22.0896 -20.0435 -20.0435 -20.0427 -20.0427 -15.7151 -15.7151 -15.6645 -15.6645 -11.1951 -11.1951 -9.9411 -9.9411 -9.9323 -9.9323 -6.7199 -6.7199 -6.3570 -6.3570 -6.2067 -6.2067 -5.7779 -5.7779 -5.6006 -5.6006 -5.4715 -5.4715 -2.3580 -2.3580 -2.2312 -2.2312 -0.5151 -0.5151 -0.3578 -0.3578 -0.2829 -0.2829 -0.1842 -0.1842 6.0037 6.0037 6.1085 6.1085 6.1991 6.1991 6.6709 6.6709 6.7661 6.7661 6.8948 6.8948 7.5141 7.5141 7.8902 7.8902 7.9733 7.9733 8.0238 8.0238 8.1371 8.1371 8.5550 8.5550 8.6835 8.6835 9.0072 9.0072 9.0807 9.0807 9.1128 9.1128 9.1506 9.1506 9.5591 9.5591 13.2399 13.2399 13.9814 13.9814 14.0514 14.0514 15.5805 15.5805 15.7129 15.7129 15.7648 15.7648 15.8001 15.8001 16.1440 16.1440 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 ( 5671 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0896 -22.0896 -20.0437 -20.0437 -20.0427 -20.0427 -15.6932 -15.6932 -15.6846 -15.6846 -11.1979 -11.1979 -9.9542 -9.9542 -9.9358 -9.9358 -6.5909 -6.5909 -6.3587 -6.3587 -6.0907 -6.0907 -5.8775 -5.8775 -5.7732 -5.7732 -5.5092 -5.5092 -2.2778 -2.2778 -2.2501 -2.2501 -0.3996 -0.3996 -0.3511 -0.3511 -0.2260 -0.2260 -0.1923 -0.1923 6.0248 6.0248 6.2490 6.2490 6.4574 6.4574 6.4910 6.4910 6.7355 6.7355 6.9717 6.9717 7.3169 7.3169 7.7204 7.7204 7.8072 7.8072 7.9626 7.9626 8.1319 8.1319 8.4149 8.4149 8.7816 8.7816 8.7973 8.7973 8.8944 8.8944 9.0868 9.0868 9.1562 9.1562 9.3451 9.3451 13.7897 13.7897 13.9840 13.9840 14.0631 14.0631 15.5541 15.5541 15.7665 15.7665 15.9605 15.9605 16.3839 16.3839 16.5750 16.5750 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 ( 5677 PWs) bands (ev): -44.3951 -44.3951 -29.8287 -29.8287 -22.0895 -22.0895 -20.0432 -20.0432 -20.0426 -20.0426 -15.7222 -15.7222 -15.6593 -15.6593 -11.1967 -11.1967 -9.9491 -9.9491 -9.9274 -9.9274 -6.6979 -6.6979 -6.2235 -6.2235 -6.1165 -6.1165 -5.9196 -5.9196 -5.7339 -5.7339 -5.3884 -5.3884 -2.4146 -2.4146 -2.2418 -2.2418 -0.5823 -0.5823 -0.4417 -0.4417 -0.2879 -0.2879 -0.1976 -0.1976 5.8738 5.8738 6.3619 6.3619 6.4603 6.4603 6.6530 6.6530 6.7776 6.7776 7.0296 7.0296 7.4391 7.4391 7.7930 7.7930 7.9826 7.9826 8.0110 8.0110 8.2615 8.2615 8.5261 8.5261 8.7058 8.7058 8.9376 8.9376 9.2547 9.2547 9.2870 9.2870 9.3459 9.3459 9.4702 9.4702 13.4731 13.4731 13.5987 13.5987 13.7459 13.7459 15.3672 15.3672 15.4656 15.4656 15.5535 15.5535 15.8780 15.8780 16.1559 16.1560 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 ( 5675 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0895 -22.0895 -20.0435 -20.0435 -20.0424 -20.0424 -15.7085 -15.7085 -15.6719 -15.6719 -11.2013 -11.2013 -9.9550 -9.9550 -9.9459 -9.9459 -6.4452 -6.4452 -6.1440 -6.1440 -6.0763 -6.0763 -5.9713 -5.9713 -5.7961 -5.7961 -5.7090 -5.7090 -2.3586 -2.3586 -2.2574 -2.2574 -0.5296 -0.5296 -0.3615 -0.3615 -0.3126 -0.3126 -0.1696 -0.1696 6.2605 6.2605 6.4421 6.4421 6.4808 6.4808 6.7093 6.7093 6.8066 6.8066 7.0492 7.0492 7.2376 7.2376 7.7192 7.7192 7.8380 7.8380 7.9383 7.9383 7.9921 7.9921 8.2664 8.2664 8.8679 8.8679 8.9278 8.9278 8.9524 8.9524 9.2140 9.2140 9.2519 9.2519 9.4062 9.4062 13.7556 13.7556 13.7782 13.7782 13.8613 13.8613 15.4500 15.4500 15.5252 15.5252 15.8232 15.8232 15.9233 15.9233 15.9291 15.9291 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 ( 5670 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0896 -22.0896 -20.0435 -20.0435 -20.0427 -20.0427 -15.7151 -15.7151 -15.6645 -15.6645 -11.1951 -11.1951 -9.9411 -9.9411 -9.9323 -9.9323 -6.7199 -6.7199 -6.3570 -6.3570 -6.2067 -6.2067 -5.7779 -5.7779 -5.6006 -5.6006 -5.4715 -5.4715 -2.3580 -2.3580 -2.2312 -2.2312 -0.5151 -0.5151 -0.3578 -0.3578 -0.2829 -0.2829 -0.1842 -0.1842 6.0037 6.0037 6.1085 6.1085 6.1991 6.1991 6.6709 6.6709 6.7661 6.7661 6.8948 6.8948 7.5141 7.5141 7.8902 7.8902 7.9733 7.9733 8.0238 8.0238 8.1371 8.1371 8.5550 8.5550 8.6835 8.6835 9.0072 9.0072 9.0807 9.0807 9.1128 9.1128 9.1506 9.1506 9.5591 9.5591 13.2399 13.2399 13.9814 13.9814 14.0514 14.0514 15.5805 15.5805 15.7129 15.7129 15.7648 15.7648 15.8001 15.8001 16.1440 16.1440 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 ( 5662 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0897 -22.0897 -20.0440 -20.0440 -20.0429 -20.0429 -15.7110 -15.7110 -15.6657 -15.6657 -11.1876 -11.1876 -9.9239 -9.9239 -9.9205 -9.9205 -6.9071 -6.9071 -6.4626 -6.4626 -6.4490 -6.4490 -5.5323 -5.5323 -5.4524 -5.4524 -5.3836 -5.3836 -2.2881 -2.2881 -2.2038 -2.2038 -0.4380 -0.4380 -0.2555 -0.2555 -0.2227 -0.2227 -0.1801 -0.1801 5.7952 5.7952 5.7990 5.7990 5.8727 5.8727 6.4669 6.4669 6.7213 6.7213 6.7354 6.7354 7.7815 7.7815 7.8609 7.8609 7.9301 7.9301 8.0998 8.0998 8.3586 8.3586 8.3859 8.3859 8.6772 8.6772 8.8369 8.8369 8.8717 8.8717 9.2552 9.2552 9.3426 9.3426 9.6508 9.6508 12.9215 12.9215 14.3318 14.3318 14.4062 14.4062 15.7586 15.7586 15.9099 15.9100 16.0010 16.0010 16.0394 16.0394 16.0578 16.0579 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 ( 5686 PWs) bands (ev): -44.3951 -44.3951 -29.8287 -29.8287 -22.0898 -22.0898 -20.0441 -20.0441 -20.0430 -20.0430 -15.6994 -15.6994 -15.6762 -15.6762 -11.1894 -11.1894 -9.9373 -9.9373 -9.9181 -9.9181 -6.8096 -6.8096 -6.5746 -6.5746 -6.3476 -6.3476 -5.6328 -5.6328 -5.5025 -5.5025 -5.3593 -5.3593 -2.2426 -2.2426 -2.2097 -2.2097 -0.3635 -0.3635 -0.2480 -0.2480 -0.1982 -0.1982 -0.1839 -0.1839 5.7519 5.7519 5.9238 5.9238 6.0053 6.0053 6.5046 6.5046 6.5860 6.5860 6.7185 6.7185 7.6409 7.6409 7.6803 7.6803 7.8236 7.8236 7.9555 7.9555 8.5314 8.5314 8.6815 8.6815 8.7118 8.7118 8.7226 8.7226 8.9591 8.9591 8.9970 8.9970 9.0548 9.0548 9.5528 9.5528 13.2462 13.2462 14.2952 14.2952 14.3718 14.3718 16.0206 16.0206 16.0417 16.0417 16.0933 16.0933 16.2040 16.2040 16.5006 16.5007 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 ( 5671 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0896 -22.0896 -20.0437 -20.0437 -20.0427 -20.0427 -15.6932 -15.6932 -15.6846 -15.6846 -11.1979 -11.1979 -9.9542 -9.9542 -9.9358 -9.9358 -6.5909 -6.5909 -6.3587 -6.3587 -6.0907 -6.0907 -5.8775 -5.8775 -5.7732 -5.7732 -5.5092 -5.5092 -2.2778 -2.2778 -2.2501 -2.2501 -0.3996 -0.3996 -0.3511 -0.3511 -0.2260 -0.2260 -0.1923 -0.1923 6.0248 6.0248 6.2490 6.2490 6.4574 6.4574 6.4910 6.4910 6.7355 6.7355 6.9717 6.9717 7.3169 7.3169 7.7204 7.7204 7.8072 7.8072 7.9626 7.9626 8.1319 8.1319 8.4149 8.4149 8.7816 8.7816 8.7973 8.7973 8.8944 8.8944 9.0868 9.0868 9.1562 9.1562 9.3451 9.3451 13.7897 13.7897 13.9840 13.9840 14.0631 14.0631 15.5541 15.5541 15.7665 15.7665 15.9605 15.9605 16.3839 16.3839 16.5750 16.5750 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 ( 5670 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0896 -22.0896 -20.0435 -20.0435 -20.0427 -20.0427 -15.7151 -15.7151 -15.6645 -15.6645 -11.1951 -11.1951 -9.9411 -9.9411 -9.9323 -9.9323 -6.7199 -6.7199 -6.3570 -6.3570 -6.2067 -6.2067 -5.7779 -5.7779 -5.6006 -5.6006 -5.4715 -5.4715 -2.3580 -2.3580 -2.2312 -2.2312 -0.5151 -0.5151 -0.3578 -0.3578 -0.2829 -0.2829 -0.1842 -0.1842 6.0037 6.0037 6.1085 6.1085 6.1991 6.1991 6.6709 6.6709 6.7661 6.7661 6.8948 6.8948 7.5141 7.5141 7.8902 7.8902 7.9733 7.9733 8.0238 8.0238 8.1371 8.1371 8.5550 8.5550 8.6835 8.6835 9.0072 9.0072 9.0807 9.0807 9.1128 9.1128 9.1506 9.1506 9.5591 9.5591 13.2399 13.2399 13.9814 13.9814 14.0514 14.0514 15.5805 15.5805 15.7129 15.7129 15.7648 15.7648 15.8001 15.8001 16.1440 16.1440 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 ( 5677 PWs) bands (ev): -44.3951 -44.3951 -29.8287 -29.8287 -22.0895 -22.0895 -20.0432 -20.0432 -20.0426 -20.0426 -15.7222 -15.7222 -15.6593 -15.6593 -11.1967 -11.1967 -9.9491 -9.9491 -9.9274 -9.9274 -6.6979 -6.6979 -6.2235 -6.2235 -6.1165 -6.1165 -5.9196 -5.9196 -5.7339 -5.7339 -5.3884 -5.3884 -2.4146 -2.4146 -2.2418 -2.2418 -0.5823 -0.5823 -0.4417 -0.4417 -0.2879 -0.2879 -0.1976 -0.1976 5.8738 5.8738 6.3619 6.3619 6.4603 6.4603 6.6530 6.6530 6.7776 6.7776 7.0296 7.0296 7.4391 7.4391 7.7930 7.7930 7.9826 7.9826 8.0110 8.0110 8.2615 8.2615 8.5261 8.5261 8.7058 8.7058 8.9376 8.9376 9.2547 9.2547 9.2870 9.2870 9.3459 9.3459 9.4702 9.4702 13.4731 13.4731 13.5987 13.5987 13.7459 13.7459 15.3672 15.3672 15.4656 15.4656 15.5535 15.5535 15.8780 15.8780 16.1559 16.1560 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 ( 5690 PWs) bands (ev): -44.3951 -44.3951 -29.8287 -29.8287 -22.0897 -22.0897 -20.0438 -20.0438 -20.0430 -20.0430 -15.6978 -15.6978 -15.6786 -15.6786 -11.1927 -11.1927 -9.9472 -9.9472 -9.9215 -9.9215 -6.7516 -6.7516 -6.5067 -6.5067 -6.1907 -6.1907 -5.8586 -5.8586 -5.5011 -5.5011 -5.4077 -5.4077 -2.2601 -2.2601 -2.2191 -2.2191 -0.3718 -0.3718 -0.2719 -0.2719 -0.2297 -0.2297 -0.1921 -0.1921 5.7858 5.7858 6.1226 6.1226 6.1569 6.1569 6.4341 6.4341 6.7510 6.7510 6.8235 6.8235 7.4785 7.4785 7.6841 7.6841 7.7304 7.7304 8.1964 8.1964 8.2463 8.2463 8.6006 8.6006 8.6773 8.6773 8.7383 8.7383 8.8304 8.8304 9.1412 9.1412 9.1615 9.1615 9.4247 9.4247 13.5203 13.5203 13.9862 13.9862 14.3652 14.3652 15.8306 15.8306 15.9789 15.9789 16.2300 16.2300 16.2596 16.2596 16.4583 16.4583 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 ( 5671 PWs) bands (ev): -44.3950 -44.3950 -29.8287 -29.8287 -22.0896 -22.0896 -20.0437 -20.0437 -20.0427 -20.0427 -15.6932 -15.6932 -15.6846 -15.6846 -11.1979 -11.1979 -9.9542 -9.9542 -9.9358 -9.9358 -6.5909 -6.5909 -6.3587 -6.3587 -6.0907 -6.0907 -5.8775 -5.8775 -5.7732 -5.7732 -5.5092 -5.5092 -2.2778 -2.2778 -2.2501 -2.2501 -0.3996 -0.3996 -0.3511 -0.3511 -0.2260 -0.2260 -0.1923 -0.1923 6.0248 6.0248 6.2490 6.2490 6.4574 6.4574 6.4910 6.4910 6.7355 6.7355 6.9717 6.9717 7.3169 7.3169 7.7204 7.7204 7.8072 7.8072 7.9626 7.9626 8.1319 8.1319 8.4149 8.4149 8.7816 8.7816 8.7973 8.7973 8.8944 8.8944 9.0868 9.0868 9.1562 9.1562 9.3451 9.3451 13.7897 13.7897 13.9840 13.9840 14.0631 14.0631 15.5541 15.5541 15.7665 15.7665 15.9605 15.9605 16.3839 16.3839 16.5750 16.5750 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 ( 5690 PWs) bands (ev): -44.3951 -44.3951 -29.8287 -29.8287 -22.0897 -22.0897 -20.0438 -20.0438 -20.0430 -20.0430 -15.6978 -15.6978 -15.6786 -15.6786 -11.1927 -11.1927 -9.9472 -9.9472 -9.9215 -9.9215 -6.7516 -6.7516 -6.5067 -6.5067 -6.1907 -6.1907 -5.8586 -5.8586 -5.5011 -5.5011 -5.4077 -5.4077 -2.2601 -2.2601 -2.2191 -2.2191 -0.3718 -0.3718 -0.2719 -0.2719 -0.2297 -0.2297 -0.1921 -0.1921 5.7858 5.7858 6.1226 6.1226 6.1569 6.1569 6.4341 6.4341 6.7510 6.7510 6.8235 6.8235 7.4785 7.4785 7.6841 7.6841 7.7304 7.7304 8.1964 8.1964 8.2463 8.2463 8.6006 8.6006 8.6773 8.6773 8.7383 8.7383 8.8304 8.8304 9.1412 9.1412 9.1615 9.1615 9.4247 9.4247 13.5203 13.5203 13.9862 13.9862 14.3652 14.3652 15.8306 15.8306 15.9789 15.9789 16.2300 16.2300 16.2596 16.2596 16.4583 16.4586 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 ( 5686 PWs) bands (ev): -44.3951 -44.3951 -29.8287 -29.8287 -22.0898 -22.0898 -20.0441 -20.0441 -20.0430 -20.0430 -15.6994 -15.6994 -15.6762 -15.6762 -11.1894 -11.1894 -9.9373 -9.9373 -9.9181 -9.9181 -6.8096 -6.8096 -6.5746 -6.5746 -6.3476 -6.3476 -5.6328 -5.6328 -5.5025 -5.5025 -5.3593 -5.3593 -2.2426 -2.2426 -2.2097 -2.2097 -0.3635 -0.3635 -0.2480 -0.2480 -0.1982 -0.1982 -0.1839 -0.1839 5.7519 5.7519 5.9238 5.9238 6.0053 6.0053 6.5046 6.5046 6.5860 6.5860 6.7185 6.7185 7.6409 7.6409 7.6803 7.6803 7.8236 7.8236 7.9555 7.9555 8.5314 8.5314 8.6815 8.6815 8.7118 8.7118 8.7226 8.7226 8.9591 8.9591 8.9970 8.9970 9.0548 9.0548 9.5528 9.5528 13.2462 13.2462 14.2952 14.2952 14.3718 14.3718 16.0206 16.0206 16.0417 16.0417 16.0933 16.0933 16.2040 16.2040 16.5007 16.5008 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 10.8811 ev ! total energy = -522.99793455 Ry Harris-Foulkes estimate = -522.99793455 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -119.44050851 Ry hartree contribution = 107.95090639 Ry xc contribution = -122.54947090 Ry ewald contribution = -388.95886153 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ba2YNbO6.save init_run : 2.32s CPU 2.40s WALL ( 1 calls) electrons : 87.35s CPU 88.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.86s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.61s CPU 75.52s WALL ( 13 calls) sum_band : 10.94s CPU 11.03s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 1.74s CPU 1.74s WALL ( 14 calls) mix_rho : 0.05s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.19s WALL ( 513 calls) cegterg : 72.32s CPU 73.30s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.40s WALL ( 247 calls) addusdens : 1.35s CPU 1.36s WALL ( 13 calls) Called by *egterg: h_psi : 42.36s CPU 43.01s WALL ( 1340 calls) s_psi : 3.17s CPU 3.12s WALL ( 1340 calls) g_psi : 0.10s CPU 0.08s WALL ( 1074 calls) cdiaghg : 21.21s CPU 21.08s WALL ( 1321 calls) cegterg:over : 2.85s CPU 2.75s WALL ( 1074 calls) cegterg:upda : 2.03s CPU 2.33s WALL ( 1074 calls) cegterg:last : 0.56s CPU 0.72s WALL ( 247 calls) cdiaghg:chol : 1.26s CPU 1.25s WALL ( 1321 calls) cdiaghg:inve : 0.93s CPU 0.94s WALL ( 1321 calls) cdiaghg:para : 1.58s CPU 1.65s WALL ( 2642 calls) Called by h_psi: h_psi:vloc : 35.91s CPU 36.57s WALL ( 1340 calls) h_psi:vnl : 6.30s CPU 6.30s WALL ( 1340 calls) add_vuspsi : 3.18s CPU 3.31s WALL ( 1340 calls) General routines calbec : 4.22s CPU 4.00s WALL ( 1587 calls) fft : 0.16s CPU 0.17s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 39.43s CPU 40.14s WALL ( 312604 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 12.30s CPU 12.42s WALL ( 313130 calls) PWSCF : 1m34.57s CPU 1m37.20s WALL This run was terminated on: 13:46:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=