Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:14 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 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 75 62 17 2616 1961 290 Max 76 63 18 2623 1978 293 Sum 2725 2245 637 94305 70913 10489 bravais-lattice index = 14 lattice parameter (alat) = 11.0614 a.u. unit-cell volume = 957.0019 (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 = 67.0000 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)= 11.061379 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 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 1275 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Re 15.00 186.20700 Re( 1.00) Na 9.00 22.98980 Na( 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: 94305 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 70913 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 514, 96) NL pseudopotentials 0.79 Mb ( 257, 202) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2617) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 514, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 202, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.95931, renormalised to 80.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 14.3 secs total energy = -594.05562268 Ry Harris-Foulkes estimate = -597.49028417 Ry estimated scf accuracy < 4.32427606 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 4.1 total cpu time spent up to now is 23.9 secs total energy = -592.84572442 Ry Harris-Foulkes estimate = -600.62080304 Ry estimated scf accuracy < 22.39901143 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.3 secs total energy = -596.56325707 Ry Harris-Foulkes estimate = -596.73344826 Ry estimated scf accuracy < 0.51612568 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 3.6 total cpu time spent up to now is 38.9 secs total energy = -596.60876830 Ry Harris-Foulkes estimate = -596.64092421 Ry estimated scf accuracy < 0.08774214 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 6.2 total cpu time spent up to now is 49.2 secs total energy = -596.63862207 Ry Harris-Foulkes estimate = -596.64450774 Ry estimated scf accuracy < 0.01088255 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 6.9 total cpu time spent up to now is 59.6 secs total energy = -596.64137805 Ry Harris-Foulkes estimate = -596.64221715 Ry estimated scf accuracy < 0.00130532 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 5.9 total cpu time spent up to now is 69.1 secs total energy = -596.64177500 Ry Harris-Foulkes estimate = -596.64184233 Ry estimated scf accuracy < 0.00020043 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 2.1 total cpu time spent up to now is 75.0 secs total energy = -596.64178531 Ry Harris-Foulkes estimate = -596.64179529 Ry estimated scf accuracy < 0.00002521 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 3.9 total cpu time spent up to now is 83.5 secs total energy = -596.64179837 Ry Harris-Foulkes estimate = -596.64179849 Ry estimated scf accuracy < 0.00000067 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 4.2 total cpu time spent up to now is 91.3 secs total energy = -596.64179847 Ry Harris-Foulkes estimate = -596.64179853 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 2.8 total cpu time spent up to now is 97.7 secs total energy = -596.64179848 Ry Harris-Foulkes estimate = -596.64179850 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.3 total cpu time spent up to now is 104.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -72.2332 -72.2332 -42.1342 -42.1342 -39.6467 -39.6467 -31.2486 -31.2486 -31.2486 -31.2486 -16.5317 -16.5317 -16.3774 -16.3774 -11.7647 -11.7647 -11.5884 -11.5884 -11.5884 -11.5884 -8.6390 -8.6390 -7.9758 -7.9758 -7.9758 -7.9758 -7.3324 -7.3324 -6.9744 -6.9744 -6.9744 -6.9744 -3.4359 -3.4359 -3.0351 -3.0351 -1.6476 -1.6476 -1.6476 -1.6476 -1.0408 -1.0408 -1.0408 -1.0408 4.2673 4.2673 4.2673 4.2673 4.4068 4.4068 4.5236 4.5236 4.6816 4.6816 4.6816 4.6816 6.2586 6.2586 6.8640 6.8640 6.8640 6.8640 7.6832 7.6832 7.6832 7.6832 7.6988 7.6988 8.2619 8.2619 8.4332 8.4332 8.4332 8.4332 8.8344 8.8344 8.8527 8.8527 8.8527 8.8527 11.5610 11.5610 11.5610 11.5610 11.9018 11.9018 13.6437 13.6437 13.6437 13.6437 15.1940 15.1940 15.2732 15.2732 15.2732 15.3072 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 ( 8867 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2486 -31.2486 -31.2486 -31.2486 -16.5136 -16.5136 -16.3893 -16.3893 -11.7658 -11.7658 -11.5905 -11.5905 -11.5899 -11.5899 -8.6548 -8.6548 -7.9811 -7.9811 -7.9795 -7.9795 -7.3677 -7.3677 -7.0416 -7.0416 -6.9805 -6.9805 -3.3238 -3.3238 -3.0150 -3.0150 -1.5496 -1.5496 -1.4501 -1.4501 -1.0522 -1.0522 -0.9844 -0.9844 4.1754 4.1754 4.2012 4.2012 4.3992 4.3992 4.5226 4.5226 4.6062 4.6062 4.6387 4.6387 6.1995 6.1995 6.7443 6.7443 6.9459 6.9459 7.5153 7.5153 7.5255 7.5255 7.7482 7.7482 8.0018 8.0018 8.2641 8.2641 8.3534 8.3534 8.7139 8.7139 8.7499 8.7499 8.7722 8.7722 11.5295 11.5295 11.6066 11.6066 11.9514 11.9514 14.1029 14.1029 14.1146 14.1146 15.4724 15.4725 15.5495 15.5495 15.6037 15.6037 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 ( 8835 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4701 -16.4701 -16.4229 -16.4229 -11.7675 -11.7675 -11.5939 -11.5939 -11.5920 -11.5920 -8.6761 -8.6761 -7.9897 -7.9897 -7.9854 -7.9854 -7.4437 -7.4437 -7.1261 -7.1261 -6.9900 -6.9900 -3.1301 -3.1301 -3.0012 -3.0012 -1.3454 -1.3454 -1.1116 -1.1116 -1.0713 -1.0713 -0.9139 -0.9139 3.8714 3.8714 4.0735 4.0735 4.2322 4.2322 4.3880 4.3880 4.4969 4.4969 5.0923 5.0923 5.8893 5.8893 6.7569 6.7569 7.0464 7.0464 7.2705 7.2705 7.3472 7.3472 7.3898 7.3898 7.8687 7.8687 8.1902 8.1902 8.3100 8.3100 8.4662 8.4662 8.5105 8.5105 8.6256 8.6256 11.4915 11.4915 11.6479 11.6479 12.0039 12.0039 15.1421 15.1421 15.2121 15.2121 15.8814 15.8814 15.9768 15.9769 16.0239 16.0239 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 ( 8867 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2486 -31.2486 -31.2486 -31.2486 -16.5136 -16.5136 -16.3893 -16.3893 -11.7658 -11.7658 -11.5905 -11.5905 -11.5899 -11.5899 -8.6548 -8.6548 -7.9811 -7.9811 -7.9795 -7.9795 -7.3677 -7.3677 -7.0416 -7.0416 -6.9805 -6.9805 -3.3238 -3.3238 -3.0150 -3.0150 -1.5496 -1.5496 -1.4501 -1.4501 -1.0522 -1.0522 -0.9844 -0.9844 4.1754 4.1754 4.2012 4.2012 4.3992 4.3992 4.5226 4.5226 4.6062 4.6062 4.6387 4.6387 6.1995 6.1995 6.7443 6.7443 6.9459 6.9459 7.5153 7.5153 7.5255 7.5255 7.7482 7.7482 8.0018 8.0018 8.2641 8.2641 8.3534 8.3534 8.7139 8.7139 8.7499 8.7499 8.7722 8.7722 11.5295 11.5295 11.6066 11.6066 11.9514 11.9514 14.1029 14.1029 14.1146 14.1146 15.4724 15.4725 15.5495 15.5495 15.6037 15.6038 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 ( 8896 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2486 -31.2486 -31.2486 -31.2486 -16.5092 -16.5092 -16.3915 -16.3915 -11.7656 -11.7656 -11.5911 -11.5911 -11.5892 -11.5892 -8.6725 -8.6725 -8.0035 -8.0035 -7.9693 -7.9693 -7.3664 -7.3664 -7.0257 -7.0257 -7.0109 -7.0109 -3.2847 -3.2847 -3.0060 -3.0060 -1.4857 -1.4857 -1.4198 -1.4198 -1.0080 -1.0080 -1.0080 -1.0080 4.0708 4.0708 4.1962 4.1962 4.3964 4.3964 4.5033 4.5033 4.5345 4.5345 4.7103 4.7103 6.2488 6.2488 6.7535 6.7535 6.8326 6.8326 7.4482 7.4482 7.6407 7.6407 7.6427 7.6427 7.9753 7.9753 8.2270 8.2270 8.2707 8.2707 8.6401 8.6401 8.6840 8.6840 8.8243 8.8243 11.3881 11.3881 11.7054 11.7054 12.0339 12.0339 14.1792 14.1792 14.2799 14.2799 15.2484 15.2484 15.8790 15.9197 15.9213 15.9719 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 ( 8890 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4788 -16.4788 -16.4130 -16.4130 -11.7662 -11.7662 -11.5921 -11.5921 -11.5908 -11.5908 -8.7056 -8.7056 -8.0427 -8.0427 -7.9722 -7.9722 -7.4021 -7.4021 -7.0975 -7.0975 -7.0058 -7.0058 -3.1199 -3.1199 -2.9821 -2.9821 -1.3117 -1.3117 -1.1220 -1.1220 -1.0370 -1.0370 -0.9345 -0.9345 3.8946 3.8946 3.9843 3.9843 4.2513 4.2513 4.3400 4.3400 4.4378 4.4378 5.0580 5.0580 6.1297 6.1297 6.6163 6.6163 6.9256 6.9256 7.2647 7.2647 7.4829 7.4829 7.6004 7.6004 7.7242 7.7242 8.0892 8.0892 8.1958 8.1958 8.4241 8.4241 8.4905 8.4905 8.7155 8.7155 11.3414 11.3414 11.7457 11.7457 12.1045 12.1045 14.9065 14.9065 15.1781 15.1781 15.5295 15.5295 16.2714 16.2714 16.4447 16.4447 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 ( 8858 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4493 -16.4493 -16.4391 -16.4391 -11.7667 -11.7667 -11.5937 -11.5937 -11.5912 -11.5912 -8.7058 -8.7058 -8.0513 -8.0513 -7.9852 -7.9852 -7.4218 -7.4218 -7.1174 -7.1174 -7.0100 -7.0100 -3.0412 -3.0412 -2.9907 -2.9907 -1.2020 -1.2020 -1.0966 -1.0966 -0.9723 -0.9723 -0.9274 -0.9274 3.8207 3.8207 3.9456 3.9456 4.1614 4.1614 4.2827 4.2827 4.3837 4.3837 5.2183 5.2183 6.0556 6.0556 6.6751 6.6751 6.9390 6.9390 7.2690 7.2690 7.3079 7.3079 7.4425 7.4425 7.7462 7.7462 8.0003 8.0003 8.2390 8.2390 8.3834 8.3834 8.4354 8.4354 8.5613 8.5613 11.4768 11.4768 11.6628 11.6628 12.0587 12.0587 15.5070 15.5070 15.8227 15.8228 16.0617 16.0618 16.1083 16.1083 16.1658 16.1658 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 ( 8857 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4888 -16.4888 -16.4066 -16.4066 -11.7665 -11.7665 -11.5929 -11.5929 -11.5903 -11.5903 -8.6808 -8.6808 -8.0008 -8.0008 -7.9898 -7.9898 -7.3998 -7.3998 -7.0891 -7.0891 -6.9990 -6.9990 -3.1851 -3.1851 -2.9924 -2.9924 -1.3922 -1.3922 -1.2214 -1.2214 -1.0444 -1.0444 -0.9486 -0.9486 4.0254 4.0254 4.0774 4.0774 4.2818 4.2818 4.3631 4.3631 4.4830 4.4830 4.9303 4.9303 6.1612 6.1612 6.6218 6.6218 7.0113 7.0113 7.3001 7.3001 7.5115 7.5115 7.6882 7.6882 7.7360 7.7360 8.0905 8.0905 8.2445 8.2445 8.5628 8.5628 8.6105 8.6105 8.6592 8.6592 11.5133 11.5133 11.6341 11.6341 12.0034 12.0034 14.6691 14.6691 14.8851 14.8851 15.8176 15.8176 15.8760 15.8760 16.0536 16.0536 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 ( 8835 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4701 -16.4701 -16.4229 -16.4229 -11.7675 -11.7675 -11.5939 -11.5939 -11.5920 -11.5920 -8.6761 -8.6761 -7.9897 -7.9897 -7.9854 -7.9854 -7.4437 -7.4437 -7.1261 -7.1261 -6.9900 -6.9900 -3.1301 -3.1301 -3.0012 -3.0012 -1.3454 -1.3454 -1.1116 -1.1116 -1.0713 -1.0713 -0.9139 -0.9139 3.8714 3.8714 4.0735 4.0735 4.2322 4.2322 4.3880 4.3880 4.4969 4.4969 5.0923 5.0923 5.8893 5.8893 6.7569 6.7569 7.0464 7.0464 7.2705 7.2705 7.3472 7.3472 7.3898 7.3898 7.8687 7.8687 8.1902 8.1902 8.3100 8.3100 8.4662 8.4662 8.5105 8.5105 8.6256 8.6256 11.4915 11.4915 11.6479 11.6479 12.0039 12.0039 15.1421 15.1421 15.2121 15.2121 15.8814 15.8814 15.9769 15.9769 16.0239 16.0239 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 ( 8890 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4788 -16.4788 -16.4130 -16.4130 -11.7662 -11.7662 -11.5921 -11.5921 -11.5908 -11.5908 -8.7056 -8.7056 -8.0427 -8.0427 -7.9722 -7.9722 -7.4021 -7.4021 -7.0975 -7.0975 -7.0058 -7.0058 -3.1199 -3.1199 -2.9821 -2.9821 -1.3117 -1.3117 -1.1220 -1.1220 -1.0370 -1.0370 -0.9345 -0.9345 3.8946 3.8946 3.9843 3.9843 4.2513 4.2513 4.3400 4.3400 4.4378 4.4378 5.0580 5.0580 6.1297 6.1297 6.6163 6.6163 6.9256 6.9256 7.2647 7.2647 7.4829 7.4829 7.6004 7.6004 7.7242 7.7242 8.0892 8.0892 8.1958 8.1958 8.4241 8.4241 8.4905 8.4905 8.7155 8.7155 11.3414 11.3414 11.7457 11.7457 12.1045 12.1045 14.9065 14.9065 15.1781 15.1781 15.5295 15.5295 16.2714 16.2714 16.4447 16.4447 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 ( 8888 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4723 -16.4723 -16.4142 -16.4142 -11.7645 -11.7645 -11.5901 -11.5901 -11.5896 -11.5896 -8.7614 -8.7614 -8.1026 -8.1026 -7.9589 -7.9589 -7.3939 -7.3939 -7.1036 -7.1036 -6.9947 -6.9947 -3.0342 -3.0342 -2.9580 -2.9580 -1.2071 -1.2071 -0.9987 -0.9987 -0.9579 -0.9579 -0.9509 -0.9509 3.7110 3.7110 3.7849 3.7849 4.2254 4.2254 4.2790 4.2790 4.4269 4.4269 5.2094 5.2094 6.1681 6.1681 6.4944 6.4944 6.7761 6.7761 7.1084 7.1084 7.5019 7.5019 7.6823 7.6823 7.7230 7.7230 8.0834 8.0834 8.1136 8.1136 8.2510 8.2510 8.3312 8.3312 8.7881 8.7881 11.0626 11.0626 11.9151 11.9151 12.2896 12.2896 15.0754 15.0754 15.1518 15.1518 15.5236 15.5236 16.4355 16.4355 16.5235 16.5235 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 ( 8836 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4570 -16.4570 -16.4275 -16.4275 -11.7648 -11.7648 -11.5915 -11.5915 -11.5893 -11.5893 -8.7560 -8.7560 -8.1202 -8.1202 -7.9676 -7.9676 -7.3994 -7.3994 -7.1088 -7.1088 -7.0026 -7.0026 -2.9847 -2.9847 -2.9617 -2.9617 -1.1241 -1.1241 -1.0103 -1.0103 -0.9495 -0.9495 -0.9046 -0.9046 3.7102 3.7102 3.7599 3.7599 4.1346 4.1346 4.2421 4.2421 4.3658 4.3658 5.2927 5.2927 6.1949 6.1949 6.5448 6.5448 6.7174 6.7174 7.1374 7.1374 7.5229 7.5229 7.5606 7.5606 7.7141 7.7141 7.9346 7.9346 8.1780 8.1780 8.2088 8.2088 8.2367 8.2367 8.7022 8.7022 11.1847 11.1847 11.8486 11.8486 12.2340 12.2340 15.3828 15.3828 15.4676 15.4676 15.9983 15.9983 16.1996 16.1996 16.5977 16.5978 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 ( 8858 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4493 -16.4493 -16.4391 -16.4391 -11.7667 -11.7667 -11.5937 -11.5937 -11.5912 -11.5912 -8.7058 -8.7058 -8.0513 -8.0513 -7.9852 -7.9852 -7.4218 -7.4218 -7.1174 -7.1174 -7.0100 -7.0100 -3.0412 -3.0412 -2.9907 -2.9907 -1.2020 -1.2020 -1.0966 -1.0966 -0.9723 -0.9723 -0.9274 -0.9274 3.8207 3.8207 3.9456 3.9456 4.1614 4.1614 4.2827 4.2827 4.3837 4.3837 5.2183 5.2183 6.0556 6.0556 6.6751 6.6751 6.9390 6.9390 7.2690 7.2690 7.3079 7.3079 7.4425 7.4425 7.7462 7.7462 8.0003 8.0003 8.2390 8.2390 8.3834 8.3834 8.4354 8.4354 8.5613 8.5613 11.4768 11.4768 11.6628 11.6628 12.0587 12.0587 15.5070 15.5070 15.8228 15.8228 16.0617 16.0618 16.1083 16.1083 16.1658 16.1658 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 ( 8890 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4788 -16.4788 -16.4130 -16.4130 -11.7662 -11.7662 -11.5921 -11.5921 -11.5908 -11.5908 -8.7056 -8.7056 -8.0427 -8.0427 -7.9722 -7.9722 -7.4021 -7.4021 -7.0975 -7.0975 -7.0058 -7.0058 -3.1199 -3.1199 -2.9821 -2.9821 -1.3117 -1.3117 -1.1220 -1.1220 -1.0370 -1.0370 -0.9345 -0.9345 3.8946 3.8946 3.9843 3.9843 4.2513 4.2513 4.3400 4.3400 4.4378 4.4378 5.0580 5.0580 6.1297 6.1297 6.6163 6.6163 6.9256 6.9256 7.2647 7.2647 7.4829 7.4829 7.6004 7.6004 7.7242 7.7242 8.0892 8.0892 8.1958 8.1958 8.4241 8.4241 8.4905 8.4905 8.7155 8.7155 11.3414 11.3414 11.7457 11.7457 12.1045 12.1045 14.9065 14.9065 15.1781 15.1781 15.5295 15.5295 16.2714 16.2714 16.4447 16.4447 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 ( 8857 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4888 -16.4888 -16.4066 -16.4066 -11.7665 -11.7665 -11.5929 -11.5929 -11.5903 -11.5903 -8.6808 -8.6808 -8.0008 -8.0008 -7.9898 -7.9898 -7.3998 -7.3998 -7.0891 -7.0891 -6.9990 -6.9990 -3.1851 -3.1851 -2.9924 -2.9924 -1.3922 -1.3922 -1.2214 -1.2214 -1.0444 -1.0444 -0.9486 -0.9486 4.0254 4.0254 4.0774 4.0774 4.2818 4.2818 4.3631 4.3631 4.4830 4.4830 4.9303 4.9303 6.1612 6.1612 6.6218 6.6218 7.0113 7.0113 7.3001 7.3001 7.5115 7.5115 7.6882 7.6882 7.7360 7.7360 8.0905 8.0905 8.2445 8.2445 8.5628 8.5628 8.6105 8.6105 8.6592 8.6592 11.5133 11.5133 11.6341 11.6341 12.0034 12.0034 14.6691 14.6691 14.8851 14.8851 15.8176 15.8176 15.8760 15.8760 16.0536 16.0536 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 ( 8845 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4553 -16.4553 -16.4307 -16.4307 -11.7656 -11.7656 -11.5927 -11.5927 -11.5897 -11.5897 -8.7344 -8.7344 -8.1022 -8.1022 -7.9742 -7.9742 -7.4016 -7.4016 -7.0998 -7.0998 -7.0185 -7.0185 -3.0091 -3.0091 -2.9680 -2.9680 -1.1456 -1.1456 -1.0314 -1.0314 -0.9732 -0.9732 -0.9246 -0.9246 3.7746 3.7746 3.8607 3.8607 4.1036 4.1036 4.2717 4.2717 4.3365 4.3365 5.2492 5.2492 6.2220 6.2220 6.5524 6.5524 6.7748 6.7748 7.2701 7.2701 7.4634 7.4634 7.5731 7.5731 7.6477 7.6477 7.8996 7.8996 8.1303 8.1303 8.2161 8.2161 8.4429 8.4429 8.6132 8.6132 11.3763 11.3763 11.6881 11.6881 12.1797 12.1797 15.4660 15.4660 15.6902 15.6902 16.0960 16.0960 16.1387 16.1387 16.3817 16.3818 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 ( 8858 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4493 -16.4493 -16.4391 -16.4391 -11.7667 -11.7667 -11.5937 -11.5937 -11.5912 -11.5912 -8.7058 -8.7058 -8.0513 -8.0513 -7.9852 -7.9852 -7.4218 -7.4218 -7.1174 -7.1174 -7.0100 -7.0100 -3.0412 -3.0412 -2.9907 -2.9907 -1.2020 -1.2020 -1.0966 -1.0966 -0.9723 -0.9723 -0.9274 -0.9274 3.8207 3.8207 3.9456 3.9456 4.1614 4.1614 4.2827 4.2827 4.3837 4.3837 5.2183 5.2183 6.0556 6.0556 6.6751 6.6751 6.9390 6.9390 7.2690 7.2690 7.3079 7.3079 7.4425 7.4425 7.7462 7.7462 8.0003 8.0003 8.2390 8.2390 8.3834 8.3834 8.4354 8.4354 8.5613 8.5613 11.4768 11.4768 11.6628 11.6628 12.0587 12.0587 15.5070 15.5070 15.8227 15.8228 16.0617 16.0618 16.1083 16.1083 16.1658 16.1658 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 ( 8845 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4553 -16.4553 -16.4307 -16.4307 -11.7656 -11.7656 -11.5927 -11.5927 -11.5897 -11.5897 -8.7344 -8.7344 -8.1022 -8.1022 -7.9742 -7.9742 -7.4016 -7.4016 -7.0998 -7.0998 -7.0185 -7.0185 -3.0091 -3.0091 -2.9680 -2.9680 -1.1456 -1.1456 -1.0314 -1.0314 -0.9732 -0.9732 -0.9246 -0.9246 3.7746 3.7746 3.8607 3.8607 4.1036 4.1036 4.2717 4.2717 4.3365 4.3365 5.2492 5.2492 6.2220 6.2220 6.5524 6.5524 6.7748 6.7748 7.2701 7.2701 7.4634 7.4634 7.5731 7.5731 7.6477 7.6477 7.8996 7.8996 8.1303 8.1303 8.2161 8.2161 8.4429 8.4429 8.6132 8.6132 11.3763 11.3763 11.6881 11.6881 12.1797 12.1797 15.4660 15.4660 15.6902 15.6902 16.0960 16.0960 16.1387 16.1387 16.3817 16.3818 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 ( 8836 PWs) bands (ev): -72.2332 -72.2332 -42.1343 -42.1343 -39.6468 -39.6468 -31.2487 -31.2487 -31.2486 -31.2486 -16.4570 -16.4570 -16.4275 -16.4275 -11.7648 -11.7648 -11.5915 -11.5915 -11.5893 -11.5893 -8.7560 -8.7560 -8.1202 -8.1202 -7.9676 -7.9676 -7.3994 -7.3994 -7.1088 -7.1088 -7.0026 -7.0026 -2.9847 -2.9847 -2.9617 -2.9617 -1.1241 -1.1241 -1.0103 -1.0103 -0.9495 -0.9495 -0.9046 -0.9046 3.7102 3.7102 3.7599 3.7599 4.1346 4.1346 4.2421 4.2421 4.3658 4.3658 5.2927 5.2927 6.1949 6.1949 6.5448 6.5448 6.7174 6.7174 7.1374 7.1374 7.5229 7.5229 7.5606 7.5606 7.7141 7.7141 7.9346 7.9346 8.1780 8.1780 8.2088 8.2088 8.2367 8.2367 8.7022 8.7022 11.1847 11.1847 11.8486 11.8486 12.2340 12.2340 15.3828 15.3828 15.4676 15.4676 15.9983 15.9983 16.1996 16.1996 16.5977 16.5978 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 9.6808 ev ! total energy = -596.64179849 Ry Harris-Foulkes estimate = -596.64179849 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.92151925 Ry hartree contribution = 158.27764338 Ry xc contribution = -140.43658388 Ry ewald contribution = -387.56133873 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba2NaReO6.save init_run : 2.35s CPU 2.45s WALL ( 1 calls) electrons : 98.14s CPU 99.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.96s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 84.99s CPU 85.88s WALL ( 12 calls) sum_band : 11.83s CPU 11.93s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.21s CPU 1.23s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 475 calls) cegterg : 82.30s CPU 83.09s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.05s WALL ( 228 calls) addusdens : 0.90s CPU 0.92s WALL ( 12 calls) Called by *egterg: h_psi : 49.98s CPU 50.41s WALL ( 1290 calls) s_psi : 2.95s CPU 2.99s WALL ( 1290 calls) g_psi : 0.10s CPU 0.12s WALL ( 1043 calls) cdiaghg : 19.98s CPU 20.33s WALL ( 1271 calls) cegterg:over : 3.46s CPU 3.45s WALL ( 1043 calls) cegterg:upda : 3.62s CPU 3.65s WALL ( 1043 calls) cegterg:last : 1.00s CPU 1.00s WALL ( 228 calls) cdiaghg:chol : 1.18s CPU 1.21s WALL ( 1271 calls) cdiaghg:inve : 0.88s CPU 0.91s WALL ( 1271 calls) cdiaghg:para : 1.63s CPU 1.61s WALL ( 2542 calls) Called by h_psi: h_psi:vloc : 43.49s CPU 43.90s WALL ( 1290 calls) h_psi:vnl : 6.34s CPU 6.36s WALL ( 1290 calls) add_vuspsi : 3.26s CPU 3.26s WALL ( 1290 calls) General routines calbec : 4.17s CPU 4.19s WALL ( 1518 calls) fft : 0.15s CPU 0.15s WALL ( 387 calls) ffts : 0.02s CPU 0.04s WALL ( 100 calls) fftw : 48.74s CPU 49.10s WALL ( 283344 calls) interpolate : 0.07s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 15.39s CPU 15.73s WALL ( 283831 calls) PWSCF : 1m45.56s CPU 1m47.99s WALL This run was terminated on: 14:20: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=