Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:15 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 45 12 2742 1208 181 Max 80 46 13 2744 1226 187 Sum 2839 1639 463 98741 43799 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2400 a.u. unit-cell volume = 1004.1251 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.240034 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sb 5.00 121.76000 Sb( 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: 98741 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43799 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 324, 86) NL pseudopotentials 0.55 Mb ( 162, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2743) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 324, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 222, 2, 86) 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 71.96126, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 78.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 11.2 secs total energy = -422.64421675 Ry Harris-Foulkes estimate = -425.12031571 Ry estimated scf accuracy < 3.24531647 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.0 secs total energy = -423.32315050 Ry Harris-Foulkes estimate = -426.05714426 Ry estimated scf accuracy < 6.37246346 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 4.5 total cpu time spent up to now is 24.3 secs total energy = -424.49806203 Ry Harris-Foulkes estimate = -424.51399852 Ry estimated scf accuracy < 0.03736216 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 7.8 total cpu time spent up to now is 32.8 secs total energy = -424.53056170 Ry Harris-Foulkes estimate = -424.53218456 Ry estimated scf accuracy < 0.00722963 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 5.5 total cpu time spent up to now is 39.7 secs total energy = -424.53175956 Ry Harris-Foulkes estimate = -424.53201426 Ry estimated scf accuracy < 0.00041189 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 4.4 total cpu time spent up to now is 45.7 secs total energy = -424.53186452 Ry Harris-Foulkes estimate = -424.53187449 Ry estimated scf accuracy < 0.00001585 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 52.6 secs total energy = -424.53187737 Ry Harris-Foulkes estimate = -424.53187803 Ry estimated scf accuracy < 0.00000189 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.7 total cpu time spent up to now is 57.5 secs total energy = -424.53187773 Ry Harris-Foulkes estimate = -424.53187766 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 63.2 secs total energy = -424.53187767 Ry Harris-Foulkes estimate = -424.53187802 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 67.8 secs total energy = -424.53187733 Ry Harris-Foulkes estimate = -424.53187777 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.1 secs total energy = -424.53187757 Ry Harris-Foulkes estimate = -424.53187758 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 78.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -30.4333 -30.4333 -16.2280 -16.2280 -16.0977 -16.0977 -11.8906 -11.8906 -10.6736 -10.6736 -10.6736 -10.6736 -8.6515 -8.6515 -7.0030 -7.0030 -6.7845 -6.7845 -6.7845 -6.7845 -6.7619 -6.7619 -6.7619 -6.7619 -3.1087 -3.1087 -2.7695 -2.7695 -1.2752 -1.2752 -1.2752 -1.2752 -0.7834 -0.7834 -0.7834 -0.7834 1.3290 1.3290 5.2469 5.2469 5.6456 5.6456 5.6456 5.6456 6.8191 6.8191 6.8503 6.8503 6.8503 6.8503 7.1331 7.1331 7.1331 7.1331 8.0252 8.0252 8.0252 8.0252 8.0406 8.0406 8.4076 8.4076 8.5460 8.5460 8.5460 8.5460 9.0133 9.0133 9.0311 9.0311 9.0311 9.0311 12.9374 12.9374 13.7438 13.7438 13.7438 13.7438 14.3874 14.3874 14.3874 14.3874 14.4572 14.4572 14.7444 14.7444 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 0.0000 0.0000 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 ( 5447 PWs) bands (ev): -30.4332 -30.4332 -16.2144 -16.2144 -16.1079 -16.1079 -11.8913 -11.8913 -10.6955 -10.6955 -10.6641 -10.6641 -8.5413 -8.5413 -7.2388 -7.2388 -7.1605 -7.1605 -7.0326 -7.0326 -6.4766 -6.4766 -6.3832 -6.3832 -3.0155 -3.0155 -2.7499 -2.7499 -1.1911 -1.1911 -1.1130 -1.1130 -0.7875 -0.7875 -0.7378 -0.7378 1.5745 1.5745 4.9538 4.9538 5.2629 5.2629 5.2739 5.2739 6.7415 6.7415 7.0004 7.0004 7.1143 7.1143 7.2291 7.2291 7.2875 7.2875 7.7533 7.7533 7.7573 7.7573 7.9675 7.9675 8.1095 8.1095 8.4344 8.4344 8.5100 8.5100 8.8146 8.8146 8.8362 8.8362 8.9287 8.9287 13.4391 13.4391 14.1173 14.1173 14.1512 14.1512 14.4993 14.4993 14.6695 14.6695 14.6750 14.6750 15.2332 15.2333 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 0.0000 0.0000 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 ( 5468 PWs) bands (ev): -30.4332 -30.4332 -16.1791 -16.1791 -16.1376 -16.1376 -11.8933 -11.8933 -10.7312 -10.7312 -10.6484 -10.6484 -8.2556 -8.2556 -7.4796 -7.4796 -7.4269 -7.4269 -7.4000 -7.4000 -6.2640 -6.2640 -6.1399 -6.1399 -2.8410 -2.8410 -2.7427 -2.7427 -1.0015 -1.0015 -0.8436 -0.8436 -0.8031 -0.8031 -0.6730 -0.6730 2.0298 2.0298 4.4959 4.4959 4.7460 4.7460 4.8487 4.8487 6.5819 6.5819 7.0095 7.0095 7.1156 7.1156 7.1220 7.1220 7.2871 7.2871 7.3267 7.3267 7.7710 7.7710 7.8512 7.8512 8.2592 8.2592 8.3056 8.3056 8.3173 8.3173 8.5898 8.5898 8.6336 8.6336 8.7033 8.7033 14.2343 14.2343 14.6373 14.6373 14.6803 14.6803 14.8628 14.8628 15.3042 15.3042 15.3255 15.3255 15.9285 15.9286 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 0.0000 0.0000 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 ( 5447 PWs) bands (ev): -30.4332 -30.4332 -16.2144 -16.2144 -16.1079 -16.1079 -11.8913 -11.8913 -10.6955 -10.6955 -10.6641 -10.6641 -8.5413 -8.5413 -7.2388 -7.2388 -7.1605 -7.1605 -7.0326 -7.0326 -6.4766 -6.4766 -6.3832 -6.3832 -3.0155 -3.0155 -2.7499 -2.7499 -1.1911 -1.1911 -1.1130 -1.1130 -0.7875 -0.7875 -0.7378 -0.7378 1.5745 1.5745 4.9538 4.9538 5.2629 5.2629 5.2739 5.2739 6.7415 6.7415 7.0004 7.0004 7.1143 7.1143 7.2291 7.2291 7.2875 7.2875 7.7533 7.7533 7.7573 7.7573 7.9675 7.9675 8.1095 8.1095 8.4344 8.4344 8.5100 8.5100 8.8146 8.8146 8.8362 8.8362 8.9287 8.9287 13.4391 13.4391 14.1173 14.1173 14.1512 14.1512 14.4993 14.4993 14.6695 14.6695 14.6750 14.6750 15.2332 15.2332 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 0.0000 0.0000 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 ( 5437 PWs) bands (ev): -30.4332 -30.4332 -16.2115 -16.2115 -16.1095 -16.1095 -11.8912 -11.8912 -10.6804 -10.6804 -10.6800 -10.6800 -8.5714 -8.5714 -7.4048 -7.4048 -6.9525 -6.9525 -6.7902 -6.7902 -6.7769 -6.7769 -6.3743 -6.3743 -2.9851 -2.9851 -2.7387 -2.7387 -1.1466 -1.1466 -1.0818 -1.0818 -0.7496 -0.7496 -0.7491 -0.7491 1.5661 1.5661 4.7440 4.7440 5.3653 5.3653 5.5729 5.5729 6.5913 6.5913 6.8456 6.8456 7.0121 7.0121 7.1378 7.1378 7.4693 7.4693 7.7835 7.7835 7.8479 7.8479 7.8659 7.8659 8.0131 8.0131 8.3189 8.3189 8.3961 8.3961 8.6984 8.6984 8.7090 8.7090 9.0032 9.0032 13.4493 13.4493 14.3054 14.3054 14.3492 14.3492 14.6257 14.6257 14.7191 14.7191 14.7699 14.7699 14.9470 14.9470 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 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -30.4332 -30.4332 -16.1875 -16.1875 -16.1284 -16.1284 -11.8922 -11.8922 -10.7103 -10.7103 -10.6631 -10.6631 -8.5060 -8.5060 -7.4393 -7.4393 -7.2143 -7.2143 -7.0924 -7.0924 -6.4593 -6.4593 -6.2851 -6.2851 -2.8452 -2.8452 -2.7149 -2.7149 -0.9963 -0.9963 -0.8388 -0.8388 -0.7650 -0.7650 -0.6816 -0.6816 1.7539 1.7539 4.6799 4.6799 5.0492 5.0492 5.1979 5.1979 6.3246 6.3246 7.0378 7.0378 7.1134 7.1134 7.2234 7.2234 7.2856 7.2856 7.3504 7.3504 7.6019 7.6019 7.8027 7.8027 8.0396 8.0396 8.1957 8.1957 8.2872 8.2872 8.3973 8.3973 8.4383 8.4383 8.8732 8.8732 13.7326 13.7326 14.8251 14.8251 14.9020 14.9020 15.0306 15.0306 15.2555 15.2556 15.3004 15.3004 15.6679 15.6679 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 0.0000 0.0000 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 ( 5441 PWs) bands (ev): -30.4331 -30.4331 -16.1614 -16.1614 -16.1527 -16.1527 -11.8931 -11.8931 -10.7241 -10.7241 -10.6576 -10.6576 -8.3873 -8.3873 -7.5334 -7.5334 -7.4221 -7.4221 -7.1096 -7.1096 -6.3949 -6.3949 -6.1895 -6.1895 -2.7630 -2.7630 -2.7358 -2.7358 -0.8735 -0.8735 -0.8363 -0.8363 -0.7130 -0.7130 -0.6828 -0.6828 1.9051 1.9051 4.5346 4.5346 4.7668 4.7668 5.1529 5.1529 6.4871 6.4871 6.6255 6.6255 7.0605 7.0605 7.2993 7.2993 7.3349 7.3349 7.3645 7.3645 7.5471 7.5471 7.7292 7.7292 8.0670 8.0670 8.1449 8.1449 8.2708 8.2708 8.3927 8.3927 8.4876 8.4876 8.6588 8.6588 13.9716 13.9716 14.9622 14.9622 15.1598 15.1598 15.2300 15.2300 15.5123 15.5123 15.7967 15.7967 16.1943 16.1943 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 0.0000 0.0000 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 ( 5440 PWs) bands (ev): -30.4332 -30.4332 -16.1950 -16.1950 -16.1230 -16.1230 -11.8922 -11.8922 -10.7107 -10.7107 -10.6615 -10.6615 -8.4338 -8.4338 -7.4562 -7.4562 -7.4094 -7.4094 -6.8790 -6.8790 -6.5728 -6.5728 -6.1890 -6.1890 -2.8986 -2.8986 -2.7270 -2.7270 -1.0590 -1.0590 -0.9226 -0.9226 -0.7768 -0.7768 -0.6996 -0.6996 1.7974 1.7974 4.6034 4.6034 4.8205 4.8205 5.4394 5.4394 6.5445 6.5445 6.9813 6.9813 7.0857 7.0857 7.1363 7.1363 7.2960 7.2960 7.6645 7.6645 7.7099 7.7099 7.8027 7.8027 8.0932 8.0932 8.1714 8.1714 8.3030 8.3030 8.6404 8.6404 8.6562 8.6562 8.7865 8.7865 13.8663 13.8663 14.4437 14.4437 14.8820 14.8820 14.9450 14.9450 14.9478 14.9478 14.9895 14.9895 15.6402 15.6403 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 0.0000 0.0000 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 ( 5468 PWs) bands (ev): -30.4332 -30.4332 -16.1791 -16.1791 -16.1376 -16.1376 -11.8933 -11.8933 -10.7312 -10.7312 -10.6484 -10.6484 -8.2556 -8.2556 -7.4796 -7.4796 -7.4269 -7.4269 -7.4000 -7.4000 -6.2640 -6.2640 -6.1399 -6.1399 -2.8410 -2.8410 -2.7427 -2.7427 -1.0015 -1.0015 -0.8436 -0.8436 -0.8031 -0.8031 -0.6730 -0.6730 2.0298 2.0298 4.4959 4.4959 4.7460 4.7460 4.8487 4.8487 6.5819 6.5819 7.0095 7.0095 7.1156 7.1156 7.1220 7.1220 7.2871 7.2871 7.3267 7.3267 7.7710 7.7710 7.8512 7.8512 8.2592 8.2592 8.3056 8.3056 8.3173 8.3173 8.5898 8.5898 8.6336 8.6336 8.7033 8.7033 14.2343 14.2343 14.6373 14.6373 14.6803 14.6803 14.8628 14.8628 15.3042 15.3042 15.3255 15.3255 15.9286 15.9286 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 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -30.4332 -30.4332 -16.1875 -16.1875 -16.1284 -16.1284 -11.8922 -11.8922 -10.7103 -10.7103 -10.6631 -10.6631 -8.5060 -8.5060 -7.4393 -7.4393 -7.2143 -7.2143 -7.0924 -7.0924 -6.4593 -6.4593 -6.2851 -6.2851 -2.8452 -2.8452 -2.7149 -2.7149 -0.9963 -0.9963 -0.8388 -0.8388 -0.7650 -0.7650 -0.6816 -0.6816 1.7539 1.7539 4.6799 4.6799 5.0492 5.0492 5.1979 5.1979 6.3246 6.3246 7.0378 7.0378 7.1134 7.1134 7.2234 7.2234 7.2856 7.2856 7.3504 7.3504 7.6019 7.6019 7.8027 7.8027 8.0396 8.0396 8.1957 8.1957 8.2872 8.2872 8.3973 8.3973 8.4383 8.4383 8.8732 8.8732 13.7326 13.7326 14.8251 14.8251 14.9020 14.9020 15.0306 15.0306 15.2555 15.2556 15.3004 15.3004 15.6679 15.6679 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 0.0000 0.0000 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 ( 5478 PWs) bands (ev): -30.4331 -30.4331 -16.1843 -16.1843 -16.1285 -16.1285 -11.8912 -11.8912 -10.6915 -10.6915 -10.6751 -10.6751 -8.7336 -8.7336 -7.1887 -7.1887 -6.9899 -6.9899 -6.8332 -6.8332 -6.7646 -6.7646 -6.5769 -6.5769 -2.7820 -2.7820 -2.6846 -2.6846 -0.9312 -0.9312 -0.7311 -0.7311 -0.6915 -0.6915 -0.6735 -0.6735 1.5017 1.5017 5.1258 5.1258 5.3110 5.3110 5.4445 5.4445 5.9328 5.9328 6.8391 6.8391 7.0714 7.0714 7.0945 7.0945 7.1155 7.1155 7.4394 7.4394 7.5618 7.5618 7.7068 7.7068 7.7515 7.7515 7.9911 7.9911 8.0439 8.0439 8.2501 8.2501 8.2871 8.2871 8.9676 8.9676 13.2011 13.2011 15.1861 15.1861 15.2632 15.2632 15.4772 15.4772 15.5461 15.5461 15.5808 15.5808 15.6013 15.6013 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 0.0000 0.0000 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 ( 5462 PWs) bands (ev): -30.4331 -30.4331 -16.1707 -16.1707 -16.1409 -16.1409 -11.8919 -11.8919 -10.7012 -10.7012 -10.6725 -10.6725 -8.6728 -8.6728 -7.2784 -7.2784 -7.1995 -7.1995 -6.8396 -6.8396 -6.6778 -6.6778 -6.4408 -6.4408 -2.7361 -2.7361 -2.6915 -2.6915 -0.8570 -0.8570 -0.7235 -0.7235 -0.6729 -0.6729 -0.6677 -0.6677 1.5808 1.5808 4.9404 4.9404 5.1162 5.1162 5.4734 5.4734 6.0001 6.0001 6.9371 6.9371 6.9881 6.9881 7.1276 7.1276 7.1699 7.1699 7.2498 7.2498 7.4044 7.4044 7.6995 7.6995 7.9654 7.9654 8.0205 8.0205 8.0471 8.0471 8.1116 8.1116 8.2052 8.2052 8.8657 8.8657 13.3439 13.3439 15.3544 15.3544 15.5356 15.5356 15.6080 15.6080 15.6909 15.6909 15.8564 15.8564 15.9618 15.9618 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 0.0000 0.0000 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 ( 5441 PWs) bands (ev): -30.4331 -30.4331 -16.1614 -16.1614 -16.1527 -16.1527 -11.8931 -11.8931 -10.7241 -10.7241 -10.6576 -10.6576 -8.3873 -8.3873 -7.5334 -7.5334 -7.4221 -7.4221 -7.1096 -7.1096 -6.3949 -6.3949 -6.1895 -6.1895 -2.7630 -2.7630 -2.7358 -2.7358 -0.8735 -0.8735 -0.8363 -0.8363 -0.7130 -0.7130 -0.6828 -0.6828 1.9051 1.9051 4.5346 4.5346 4.7668 4.7668 5.1529 5.1529 6.4871 6.4871 6.6255 6.6255 7.0605 7.0605 7.2993 7.2993 7.3349 7.3349 7.3645 7.3645 7.5471 7.5471 7.7292 7.7292 8.0670 8.0670 8.1449 8.1449 8.2708 8.2708 8.3927 8.3927 8.4876 8.4876 8.6588 8.6588 13.9716 13.9716 14.9622 14.9622 15.1598 15.1598 15.2300 15.2300 15.5123 15.5123 15.7967 15.7968 16.1945 16.1948 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 0.0000 0.0000 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 ( 5465 PWs) bands (ev): -30.4332 -30.4332 -16.1875 -16.1875 -16.1284 -16.1284 -11.8922 -11.8922 -10.7103 -10.7103 -10.6631 -10.6631 -8.5060 -8.5060 -7.4393 -7.4393 -7.2143 -7.2143 -7.0924 -7.0924 -6.4593 -6.4593 -6.2851 -6.2851 -2.8452 -2.8452 -2.7149 -2.7149 -0.9963 -0.9963 -0.8388 -0.8388 -0.7650 -0.7650 -0.6816 -0.6816 1.7539 1.7539 4.6799 4.6799 5.0492 5.0492 5.1979 5.1979 6.3246 6.3246 7.0378 7.0378 7.1134 7.1134 7.2234 7.2234 7.2856 7.2856 7.3504 7.3504 7.6019 7.6019 7.8027 7.8027 8.0396 8.0396 8.1957 8.1957 8.2872 8.2872 8.3973 8.3973 8.4383 8.4383 8.8732 8.8732 13.7326 13.7326 14.8251 14.8251 14.9020 14.9020 15.0306 15.0306 15.2555 15.2556 15.3004 15.3004 15.6679 15.6679 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 0.0000 0.0000 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 ( 5440 PWs) bands (ev): -30.4332 -30.4332 -16.1950 -16.1950 -16.1230 -16.1230 -11.8922 -11.8922 -10.7107 -10.7107 -10.6615 -10.6615 -8.4338 -8.4338 -7.4562 -7.4562 -7.4094 -7.4094 -6.8790 -6.8790 -6.5728 -6.5728 -6.1890 -6.1890 -2.8986 -2.8986 -2.7270 -2.7270 -1.0590 -1.0590 -0.9226 -0.9226 -0.7768 -0.7768 -0.6996 -0.6996 1.7974 1.7974 4.6034 4.6034 4.8205 4.8205 5.4394 5.4394 6.5445 6.5445 6.9813 6.9813 7.0857 7.0857 7.1363 7.1363 7.2960 7.2960 7.6645 7.6645 7.7099 7.7099 7.8027 7.8027 8.0932 8.0932 8.1714 8.1714 8.3030 8.3030 8.6404 8.6404 8.6562 8.6562 8.7865 8.7865 13.8663 13.8663 14.4437 14.4437 14.8820 14.8820 14.9450 14.9450 14.9478 14.9478 14.9895 14.9895 15.6403 15.6405 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 0.0000 0.0000 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 ( 5486 PWs) bands (ev): -30.4331 -30.4331 -16.1679 -16.1679 -16.1447 -16.1447 -11.8924 -11.8924 -10.7075 -10.7075 -10.6706 -10.6706 -8.5627 -8.5627 -7.5192 -7.5192 -7.1691 -7.1691 -6.8849 -6.8849 -6.6441 -6.6441 -6.3008 -6.3008 -2.7504 -2.7504 -2.7030 -2.7030 -0.8588 -0.8588 -0.7556 -0.7556 -0.7062 -0.7062 -0.6751 -0.6751 1.7032 1.7032 4.6138 4.6138 5.1271 5.1271 5.3815 5.3815 6.2572 6.2572 6.6291 6.6291 7.0124 7.0124 7.1721 7.1721 7.3302 7.3302 7.4876 7.4876 7.5040 7.5040 7.7621 7.7621 7.8050 7.8050 8.0128 8.0128 8.0736 8.0736 8.1125 8.1125 8.4895 8.4895 8.7468 8.7468 13.6040 13.6040 15.2475 15.2475 15.3581 15.3581 15.5078 15.5078 15.5718 15.5718 16.0387 16.0387 16.0990 16.0990 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 0.0000 0.0000 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 ( 5441 PWs) bands (ev): -30.4331 -30.4331 -16.1614 -16.1614 -16.1527 -16.1527 -11.8931 -11.8931 -10.7241 -10.7241 -10.6576 -10.6576 -8.3873 -8.3873 -7.5334 -7.5334 -7.4221 -7.4221 -7.1096 -7.1096 -6.3949 -6.3949 -6.1895 -6.1895 -2.7630 -2.7630 -2.7358 -2.7358 -0.8735 -0.8735 -0.8363 -0.8363 -0.7130 -0.7130 -0.6828 -0.6828 1.9051 1.9051 4.5346 4.5346 4.7668 4.7668 5.1529 5.1529 6.4871 6.4871 6.6255 6.6255 7.0605 7.0605 7.2993 7.2993 7.3349 7.3349 7.3645 7.3645 7.5471 7.5471 7.7292 7.7292 8.0670 8.0670 8.1449 8.1449 8.2708 8.2708 8.3927 8.3927 8.4876 8.4876 8.6588 8.6588 13.9716 13.9716 14.9622 14.9622 15.1598 15.1598 15.2300 15.2300 15.5123 15.5123 15.7967 15.7967 16.1947 16.1950 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 0.0000 0.0000 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 ( 5486 PWs) bands (ev): -30.4331 -30.4331 -16.1679 -16.1679 -16.1447 -16.1447 -11.8924 -11.8924 -10.7075 -10.7075 -10.6706 -10.6706 -8.5627 -8.5627 -7.5192 -7.5192 -7.1691 -7.1691 -6.8849 -6.8849 -6.6441 -6.6441 -6.3008 -6.3008 -2.7504 -2.7504 -2.7030 -2.7030 -0.8588 -0.8588 -0.7556 -0.7556 -0.7062 -0.7062 -0.6751 -0.6751 1.7032 1.7032 4.6138 4.6138 5.1271 5.1271 5.3815 5.3815 6.2572 6.2572 6.6291 6.6291 7.0124 7.0124 7.1721 7.1721 7.3302 7.3302 7.4876 7.4876 7.5040 7.5040 7.7621 7.7621 7.8050 7.8050 8.0128 8.0128 8.0736 8.0736 8.1125 8.1125 8.4895 8.4895 8.7468 8.7468 13.6040 13.6040 15.2475 15.2475 15.3581 15.3581 15.5078 15.5078 15.5718 15.5718 16.0387 16.0389 16.0990 16.0998 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 0.0000 0.0000 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 ( 5462 PWs) bands (ev): -30.4331 -30.4331 -16.1707 -16.1707 -16.1409 -16.1409 -11.8919 -11.8919 -10.7012 -10.7012 -10.6725 -10.6725 -8.6728 -8.6728 -7.2784 -7.2784 -7.1995 -7.1995 -6.8396 -6.8396 -6.6778 -6.6778 -6.4408 -6.4408 -2.7361 -2.7361 -2.6915 -2.6915 -0.8570 -0.8570 -0.7235 -0.7235 -0.6729 -0.6729 -0.6677 -0.6677 1.5808 1.5808 4.9404 4.9404 5.1162 5.1162 5.4734 5.4734 6.0001 6.0001 6.9371 6.9371 6.9881 6.9881 7.1276 7.1276 7.1699 7.1699 7.2498 7.2498 7.4044 7.4044 7.6995 7.6995 7.9654 7.9654 8.0205 8.0205 8.0471 8.0471 8.1116 8.1116 8.2052 8.2052 8.8657 8.8657 13.3439 13.3439 15.3544 15.3544 15.5356 15.5356 15.6080 15.6080 15.6909 15.6909 15.8564 15.8564 15.9618 15.9618 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 0.0000 0.0000 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 10.3869 ev ! total energy = -424.53187758 Ry Harris-Foulkes estimate = -424.53187758 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.62799937 Ry hartree contribution = 77.11681839 Ry xc contribution = -116.49928520 Ry ewald contribution = -324.52141140 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba2YSbO6.save init_run : 2.02s CPU 2.10s WALL ( 1 calls) electrons : 71.80s CPU 72.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 60.97s CPU 61.70s WALL ( 12 calls) sum_band : 9.19s CPU 9.26s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.57s CPU 1.61s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 475 calls) cegterg : 59.13s CPU 59.73s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.26s WALL ( 228 calls) addusdens : 1.24s CPU 1.25s WALL ( 12 calls) Called by *egterg: h_psi : 35.99s CPU 36.38s WALL ( 1187 calls) s_psi : 2.55s CPU 2.56s WALL ( 1187 calls) g_psi : 0.08s CPU 0.07s WALL ( 940 calls) cdiaghg : 15.92s CPU 16.08s WALL ( 1168 calls) cegterg:over : 2.12s CPU 2.18s WALL ( 940 calls) cegterg:upda : 1.83s CPU 1.82s WALL ( 940 calls) cegterg:last : 0.55s CPU 0.54s WALL ( 228 calls) cdiaghg:chol : 0.94s CPU 0.94s WALL ( 1168 calls) cdiaghg:inve : 0.66s CPU 0.67s WALL ( 1168 calls) cdiaghg:para : 1.20s CPU 1.24s WALL ( 2336 calls) Called by h_psi: h_psi:vloc : 30.58s CPU 30.97s WALL ( 1187 calls) h_psi:vnl : 5.28s CPU 5.29s WALL ( 1187 calls) add_vuspsi : 2.90s CPU 2.81s WALL ( 1187 calls) General routines calbec : 3.18s CPU 3.30s WALL ( 1415 calls) fft : 0.18s CPU 0.16s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 33.37s CPU 33.78s WALL ( 268376 calls) interpolate : 0.07s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 9.86s CPU 10.07s WALL ( 268863 calls) PWSCF : 1m18.56s CPU 1m20.75s WALL This run was terminated on: 14:19:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=