Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:12 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 53 22 6 4067 1060 166 Max 55 23 7 4073 1080 177 Sum 1925 793 233 146495 38609 6111 bravais-lattice index = 14 lattice parameter (alat) = 7.2741 a.u. unit-cell volume = 888.4182 (a.u.)^3 number of atoms/cell = 8 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 = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.274122 celldm(2)= 1.000000 celldm(3)= 2.308212 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.308212 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.433236 ) PseudoPot. # 1 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. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Bi 15.00 208.98040 Bi( 1.00) Y 11.00 88.90590 Y( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1444119), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1444119), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1444119), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1444119), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1444119), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1444119), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1444119), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1444119), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1444119), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1444119), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 146495 G-vectors FFT dimensions: ( 50, 50, 120) Smooth grid: 38609 G-vectors FFT dimensions: ( 32, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 274, 86) NL pseudopotentials 0.40 Mb ( 137, 192) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4073) G-vector shells 0.01 Mb ( 1853) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 274, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 71.99421, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs total energy = -556.04548208 Ry Harris-Foulkes estimate = -558.56548374 Ry estimated scf accuracy < 3.17459422 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 5.0 total cpu time spent up to now is 15.1 secs total energy = -552.99289828 Ry Harris-Foulkes estimate = -560.88966065 Ry estimated scf accuracy < 27.00135816 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 5.0 total cpu time spent up to now is 21.4 secs total energy = -557.58241182 Ry Harris-Foulkes estimate = -558.28526517 Ry estimated scf accuracy < 2.75435093 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs total energy = -557.86404106 Ry Harris-Foulkes estimate = -557.89592524 Ry estimated scf accuracy < 0.24087443 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 5.0 total cpu time spent up to now is 30.3 secs total energy = -557.86838069 Ry Harris-Foulkes estimate = -557.89629545 Ry estimated scf accuracy < 0.12686484 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 1.4 total cpu time spent up to now is 33.5 secs total energy = -557.86371500 Ry Harris-Foulkes estimate = -557.87451449 Ry estimated scf accuracy < 0.03053088 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 4.8 total cpu time spent up to now is 39.2 secs total energy = -557.87223122 Ry Harris-Foulkes estimate = -557.87424056 Ry estimated scf accuracy < 0.00651628 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-06, avg # of iterations = 1.3 total cpu time spent up to now is 42.5 secs total energy = -557.87168858 Ry Harris-Foulkes estimate = -557.87253252 Ry estimated scf accuracy < 0.00204937 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 5.2 total cpu time spent up to now is 48.5 secs total energy = -557.87259733 Ry Harris-Foulkes estimate = -557.87269693 Ry estimated scf accuracy < 0.00028021 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 1.4 total cpu time spent up to now is 51.8 secs total energy = -557.87257891 Ry Harris-Foulkes estimate = -557.87261173 Ry estimated scf accuracy < 0.00008173 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 4.3 total cpu time spent up to now is 57.0 secs total energy = -557.87261783 Ry Harris-Foulkes estimate = -557.87262285 Ry estimated scf accuracy < 0.00001189 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.8 total cpu time spent up to now is 60.7 secs total energy = -557.87261791 Ry Harris-Foulkes estimate = -557.87261877 Ry estimated scf accuracy < 0.00000210 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 4.2 total cpu time spent up to now is 66.0 secs total energy = -557.87261946 Ry Harris-Foulkes estimate = -557.87261952 Ry estimated scf accuracy < 0.00000048 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 1.1 total cpu time spent up to now is 69.1 secs total energy = -557.87261934 Ry Harris-Foulkes estimate = -557.87261946 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 3.4 total cpu time spent up to now is 73.2 secs total energy = -557.87261938 Ry Harris-Foulkes estimate = -557.87261938 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 4.3 total cpu time spent up to now is 77.6 secs total energy = -557.87261938 Ry Harris-Foulkes estimate = -557.87261938 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.6 total cpu time spent up to now is 80.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4829 PWs) bands (ev): -31.0190 -31.0190 -14.3871 -14.3871 -14.3869 -14.3869 -14.3682 -14.3682 -14.3646 -14.3646 -12.2301 -12.2301 -11.5602 -11.5602 -11.5575 -11.5575 -11.4157 -11.4157 -11.3950 -11.3950 -11.3695 -11.3695 -11.3609 -11.3609 -11.0543 -11.0543 -10.5861 -10.5861 -9.1041 -9.1041 -7.9965 -7.9965 -6.9194 -6.9194 -6.5793 -6.5793 -4.9534 -4.9534 0.7890 0.7890 0.9962 0.9962 4.4868 4.4868 4.7296 4.7296 4.8461 4.8461 5.2075 5.2075 6.2867 6.2867 6.4876 6.4876 7.1391 7.1391 7.3755 7.3755 7.4481 7.4481 7.6746 7.6746 7.8455 7.8455 8.1518 8.1518 8.2622 8.2622 8.3402 8.3402 8.7523 8.7523 10.2469 10.2469 12.3911 12.3911 14.0419 14.0419 14.6363 14.6363 15.0946 15.0946 15.1505 15.1505 15.2866 15.2866 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 0.1444 ( 4788 PWs) bands (ev): -31.0190 -31.0190 -14.3875 -14.3875 -14.3865 -14.3865 -14.3686 -14.3686 -14.3642 -14.3642 -12.2302 -12.2302 -11.5611 -11.5611 -11.5565 -11.5565 -11.4108 -11.4108 -11.4001 -11.4001 -11.3675 -11.3675 -11.3631 -11.3631 -11.0550 -11.0550 -10.5860 -10.5860 -9.0946 -9.0946 -8.0111 -8.0111 -6.9194 -6.9194 -6.5793 -6.5793 -4.9415 -4.9415 0.6596 0.6596 1.1196 1.1196 4.4396 4.4396 4.7904 4.7904 4.8083 4.8083 5.2610 5.2610 6.2889 6.2889 6.4846 6.4846 7.2351 7.2351 7.3500 7.3500 7.4089 7.4089 7.7189 7.7189 7.8653 7.8653 8.1460 8.1460 8.2490 8.2490 8.3393 8.3393 8.4777 8.4777 10.5828 10.5828 12.1210 12.1210 14.1154 14.1154 14.6636 14.6636 14.9427 14.9427 15.1517 15.1517 15.3862 15.3862 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 0.1429-0.0000 ( 4824 PWs) bands (ev): -31.0163 -31.0163 -14.3981 -14.3981 -14.3792 -14.3792 -14.3705 -14.3705 -14.3569 -14.3569 -12.2397 -12.2397 -11.5840 -11.5840 -11.5190 -11.5190 -11.4308 -11.4308 -11.3962 -11.3962 -11.3834 -11.3834 -11.3686 -11.3686 -11.0404 -11.0404 -10.6701 -10.6701 -8.8786 -8.8786 -7.9794 -7.9794 -6.9192 -6.9192 -6.6729 -6.6729 -4.9065 -4.9065 0.6326 0.6326 0.9114 0.9114 4.4658 4.4658 4.7423 4.7423 4.9238 4.9238 5.1681 5.1681 6.3180 6.3180 6.4794 6.4794 7.0742 7.0742 7.2250 7.2250 7.4405 7.4405 7.5672 7.5672 7.7772 7.7772 8.0774 8.0774 8.0951 8.0951 8.1855 8.1855 8.8420 8.8420 10.9152 10.9152 12.4605 12.4605 14.0769 14.0769 14.5731 14.5731 14.8014 14.8014 15.0255 15.0255 15.3845 15.3845 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 0.1429 0.1444 ( 4800 PWs) bands (ev): -31.0163 -31.0163 -14.3982 -14.3982 -14.3791 -14.3791 -14.3704 -14.3704 -14.3570 -14.3570 -12.2397 -12.2397 -11.5838 -11.5838 -11.5187 -11.5187 -11.4293 -11.4293 -11.4000 -11.4000 -11.3832 -11.3832 -11.3673 -11.3673 -11.0410 -11.0410 -10.6700 -10.6700 -8.8691 -8.8691 -7.9927 -7.9927 -6.9191 -6.9191 -6.6733 -6.6733 -4.8975 -4.8975 0.6026 0.6026 0.9258 0.9258 4.4684 4.4684 4.7246 4.7246 4.9439 4.9439 5.1900 5.1900 6.3342 6.3342 6.5265 6.5265 6.9835 6.9835 7.3358 7.3358 7.4048 7.4048 7.5887 7.5887 7.7024 7.7024 8.1083 8.1083 8.1429 8.1429 8.2140 8.2140 8.6321 8.6321 11.1593 11.1593 12.2311 12.2311 14.0837 14.0837 14.4744 14.4744 14.9067 14.9067 15.0842 15.0842 15.4509 15.4509 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 0.2857-0.0000 ( 4820 PWs) bands (ev): -31.0101 -31.0101 -14.3990 -14.3990 -14.3794 -14.3794 -14.3714 -14.3714 -14.3516 -14.3516 -12.2827 -12.2827 -11.5746 -11.5746 -11.5131 -11.5131 -11.4641 -11.4641 -11.4328 -11.4328 -11.3727 -11.3727 -11.3678 -11.3678 -11.0438 -11.0438 -10.7219 -10.7219 -8.3837 -8.3837 -7.9542 -7.9542 -6.9896 -6.9896 -6.8759 -6.8759 -4.7984 -4.7984 0.2871 0.2871 0.6721 0.6721 4.4897 4.4897 4.8717 4.8717 5.1759 5.1759 5.2899 5.2899 5.7900 5.7900 6.5447 6.5447 7.0424 7.0424 7.0848 7.0848 7.1423 7.1423 7.4881 7.4881 7.6732 7.6732 7.7622 7.7622 7.8824 7.8824 8.2500 8.2500 8.8110 8.8110 11.9942 11.9942 12.6560 12.6560 13.7940 13.7940 14.3980 14.3980 14.8824 14.8824 15.0391 15.0391 15.6093 15.6093 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 0.2857 0.1444 ( 4819 PWs) bands (ev): -31.0101 -31.0101 -14.3990 -14.3990 -14.3791 -14.3791 -14.3716 -14.3716 -14.3517 -14.3517 -12.2825 -12.2825 -11.5739 -11.5739 -11.5102 -11.5102 -11.4670 -11.4670 -11.4359 -11.4359 -11.3725 -11.3725 -11.3657 -11.3657 -11.0439 -11.0439 -10.7222 -10.7222 -8.3745 -8.3745 -7.9634 -7.9634 -6.9887 -6.9887 -6.8792 -6.8792 -4.7937 -4.7937 0.3740 0.3740 0.5662 0.5662 4.3594 4.3594 4.9792 4.9792 5.1969 5.1969 5.3482 5.3482 6.0158 6.0158 6.4455 6.4455 6.7803 6.7803 7.1047 7.1047 7.2642 7.2642 7.5022 7.5022 7.5453 7.5453 7.8386 7.8386 7.8678 7.8678 8.2241 8.2241 8.7944 8.7944 12.0283 12.0283 12.7596 12.7596 13.7569 13.7569 14.3552 14.3552 14.8502 14.8502 15.0847 15.0847 15.4360 15.4360 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 0.4286-0.0000 ( 4830 PWs) bands (ev): -31.0052 -31.0052 -14.3910 -14.3910 -14.3817 -14.3817 -14.3687 -14.3687 -14.3586 -14.3586 -12.3386 -12.3386 -11.5559 -11.5559 -11.5324 -11.5324 -11.4680 -11.4680 -11.4648 -11.4648 -11.3639 -11.3639 -11.3598 -11.3598 -11.0651 -11.0651 -10.6814 -10.6814 -7.9577 -7.9577 -7.8520 -7.8520 -7.2317 -7.2317 -7.0211 -7.0211 -4.7087 -4.7087 0.0245 0.0245 0.4417 0.4417 4.6791 4.6791 5.0022 5.0022 5.3167 5.3167 5.4411 5.4411 5.7312 5.7312 6.5509 6.5509 6.6379 6.6379 6.6834 6.6834 6.7990 6.7990 7.4536 7.4536 7.6323 7.6323 7.7039 7.7039 7.7727 7.7727 8.5933 8.5933 8.6806 8.6806 11.9973 11.9973 13.1862 13.1862 13.9153 13.9153 14.6188 14.6188 14.9532 14.9532 15.0653 15.0653 15.7795 15.7798 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 0.4286 0.1444 ( 4844 PWs) bands (ev): -31.0052 -31.0052 -14.3904 -14.3904 -14.3823 -14.3823 -14.3688 -14.3688 -14.3585 -14.3585 -12.3384 -12.3384 -11.5542 -11.5542 -11.5297 -11.5297 -11.4713 -11.4713 -11.4678 -11.4678 -11.3650 -11.3650 -11.3569 -11.3569 -11.0650 -11.0650 -10.6819 -10.6819 -7.9618 -7.9618 -7.8444 -7.8444 -7.2287 -7.2287 -7.0290 -7.0290 -4.7054 -4.7054 0.0725 0.0725 0.3787 0.3787 4.4515 4.4515 5.1597 5.1597 5.3827 5.3827 5.5893 5.5893 5.9309 5.9309 6.2908 6.2908 6.5532 6.5532 6.6754 6.6754 7.1608 7.1608 7.3573 7.3573 7.5268 7.5268 7.6518 7.6518 7.7175 7.7175 8.1976 8.1976 8.9201 8.9201 12.3933 12.3933 13.0610 13.0610 14.0693 14.0693 14.4335 14.4335 14.8267 14.8267 15.0799 15.0799 15.3257 15.3257 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 = 0.1429 0.1429-0.0000 ( 4827 PWs) bands (ev): -31.0135 -31.0135 -14.3998 -14.3998 -14.3894 -14.3894 -14.3597 -14.3597 -14.3536 -14.3536 -12.2508 -12.2508 -11.5920 -11.5920 -11.5060 -11.5060 -11.4447 -11.4447 -11.3972 -11.3972 -11.3940 -11.3940 -11.3687 -11.3687 -11.0086 -11.0086 -10.7584 -10.7584 -8.6733 -8.6733 -7.9513 -7.9513 -6.9111 -6.9111 -6.7615 -6.7615 -4.8631 -4.8631 0.4682 0.4682 0.7876 0.7876 4.2862 4.2862 4.6756 4.6756 5.1563 5.1563 5.2691 5.2691 6.3839 6.3839 6.5058 6.5058 6.9800 6.9800 7.0722 7.0722 7.2118 7.2118 7.5147 7.5147 7.6237 7.6237 8.0447 8.0447 8.1916 8.1916 8.3221 8.3221 8.8009 8.8009 11.2695 11.2695 12.6188 12.6188 13.8890 13.8890 14.3978 14.3978 14.8935 14.8935 15.0191 15.0191 15.3898 15.3898 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 = 0.1429 0.1429 0.1444 ( 4824 PWs) bands (ev): -31.0135 -31.0135 -14.4000 -14.4000 -14.3891 -14.3891 -14.3597 -14.3597 -14.3536 -14.3536 -12.2508 -12.2508 -11.5913 -11.5913 -11.5065 -11.5065 -11.4438 -11.4438 -11.4050 -11.4050 -11.3882 -11.3882 -11.3679 -11.3679 -11.0091 -11.0091 -10.7583 -10.7583 -8.6639 -8.6639 -7.9636 -7.9636 -6.9108 -6.9108 -6.7618 -6.7618 -4.8565 -4.8565 0.4976 0.4976 0.7411 0.7411 4.2824 4.2824 4.6895 4.6895 5.1633 5.1633 5.2764 5.2764 6.5038 6.5038 6.5197 6.5197 6.8307 6.8307 7.0296 7.0296 7.2813 7.2813 7.5110 7.5110 7.6977 7.6977 7.9889 7.9889 8.2038 8.2038 8.3212 8.3212 8.6910 8.6910 11.4599 11.4599 12.4854 12.4854 13.8602 13.8602 14.2433 14.2433 14.8854 14.8854 15.0791 15.0791 15.2811 15.2811 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 = 0.1429 0.2857-0.0000 ( 4821 PWs) bands (ev): -31.0074 -31.0074 -14.3992 -14.3992 -14.3942 -14.3942 -14.3619 -14.3619 -14.3435 -14.3435 -12.2955 -12.2955 -11.5826 -11.5826 -11.5264 -11.5264 -11.4670 -11.4670 -11.4071 -11.4071 -11.3899 -11.3899 -11.3631 -11.3631 -11.0066 -11.0066 -10.8092 -10.8092 -8.2099 -8.2099 -7.8975 -7.8975 -6.9835 -6.9835 -6.9291 -6.9291 -4.7631 -4.7631 0.0997 0.0997 0.4659 0.4659 4.2493 4.2493 4.6997 4.6997 5.1495 5.1495 5.7410 5.7410 6.2209 6.2209 6.5460 6.5460 6.7902 6.7902 6.8817 6.8817 7.1261 7.1261 7.1913 7.1913 7.5968 7.5968 8.0661 8.0661 8.1013 8.1013 8.2843 8.2843 8.6573 8.6573 11.9027 11.9027 12.8580 12.8580 13.8215 13.8215 14.3696 14.3696 14.7644 14.7644 15.1281 15.1281 15.3464 15.3464 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 = 0.1429 0.2857 0.1444 ( 4840 PWs) bands (ev): -31.0074 -31.0074 -14.3997 -14.3997 -14.3935 -14.3935 -14.3620 -14.3620 -14.3436 -14.3436 -12.2954 -12.2954 -11.5811 -11.5811 -11.5276 -11.5276 -11.4686 -11.4686 -11.4106 -11.4106 -11.3855 -11.3855 -11.3625 -11.3625 -11.0068 -11.0068 -10.8094 -10.8094 -8.2014 -8.2014 -7.9062 -7.9062 -6.9847 -6.9847 -6.9292 -6.9292 -4.7604 -4.7604 0.1834 0.1834 0.3667 0.3667 4.2011 4.2011 4.7315 4.7315 5.3029 5.3029 5.6801 5.6801 6.2075 6.2075 6.4915 6.4915 6.6970 6.6970 7.0233 7.0233 7.1015 7.1015 7.2993 7.2993 7.6065 7.6065 7.8751 7.8751 8.1257 8.1257 8.2370 8.2370 8.6966 8.6966 12.0199 12.0199 12.9715 12.9715 13.6590 13.6590 14.1941 14.1941 14.6622 14.6622 15.1775 15.1775 15.2964 15.2964 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 = 0.1429 0.4286-0.0000 ( 4841 PWs) bands (ev): -31.0025 -31.0025 -14.3974 -14.3974 -14.3902 -14.3902 -14.3664 -14.3664 -14.3431 -14.3431 -12.3512 -12.3512 -11.5659 -11.5659 -11.5348 -11.5348 -11.5011 -11.5011 -11.4094 -11.4094 -11.3847 -11.3847 -11.3536 -11.3536 -11.0517 -11.0517 -10.7483 -10.7483 -7.8841 -7.8841 -7.6934 -7.6934 -7.1675 -7.1675 -7.0984 -7.0984 -4.6806 -4.6806 -0.1845 -0.1845 0.1785 0.1785 4.3111 4.3111 4.9777 4.9777 5.1181 5.1181 5.8576 5.8576 6.2485 6.2485 6.2729 6.2729 6.5680 6.5680 6.8889 6.8889 7.1154 7.1154 7.2732 7.2732 7.6242 7.6242 7.8233 7.8233 7.9073 7.9073 8.2234 8.2234 8.5165 8.5165 12.2053 12.2053 13.0630 13.0630 13.8919 13.8919 14.4940 14.4940 14.9858 14.9858 15.1468 15.1468 15.3387 15.3387 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 = 0.1429 0.4286 0.1444 ( 4833 PWs) bands (ev): -31.0025 -31.0025 -14.3977 -14.3977 -14.3898 -14.3898 -14.3665 -14.3665 -14.3431 -14.3431 -12.3510 -12.3510 -11.5626 -11.5626 -11.5381 -11.5381 -11.5030 -11.5030 -11.4109 -11.4109 -11.3816 -11.3816 -11.3531 -11.3531 -11.0519 -11.0519 -10.7486 -10.7486 -7.8882 -7.8882 -7.6864 -7.6864 -7.1658 -7.1658 -7.1037 -7.1037 -4.6789 -4.6789 -0.1297 -0.1297 0.1090 0.1090 4.3762 4.3762 4.7920 4.7920 5.3045 5.3045 5.7810 5.7810 6.2404 6.2404 6.3199 6.3199 6.7008 6.7008 6.8717 6.8717 7.1932 7.1932 7.2412 7.2412 7.5673 7.5673 7.7809 7.7809 7.8801 7.8801 8.0371 8.0371 8.5862 8.5862 12.4635 12.4635 13.0125 13.0125 13.9261 13.9261 14.2952 14.2952 14.7433 14.7433 15.2032 15.2032 15.3458 15.3458 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 = 0.2857 0.2857-0.0000 ( 4853 PWs) bands (ev): -31.0013 -31.0013 -14.4037 -14.4037 -14.3980 -14.3980 -14.3609 -14.3609 -14.3317 -14.3317 -12.3400 -12.3400 -11.5773 -11.5773 -11.5575 -11.5575 -11.4771 -11.4771 -11.4090 -11.4090 -11.3734 -11.3734 -11.3606 -11.3606 -10.9917 -10.9917 -10.8758 -10.8758 -7.8405 -7.8405 -7.7417 -7.7417 -7.1621 -7.1621 -6.8989 -6.8989 -4.6826 -4.6826 -0.3423 -0.3423 -0.0148 -0.0148 4.1421 4.1421 4.7470 4.7470 5.2461 5.2461 6.0138 6.0138 6.2177 6.2177 6.4834 6.4834 6.7364 6.7364 6.8909 6.8909 7.2272 7.2272 7.2650 7.2650 7.3122 7.3122 7.8793 7.8793 8.2565 8.2565 8.3650 8.3650 8.4077 8.4077 12.0148 12.0148 12.9817 12.9817 13.9463 13.9463 14.2512 14.2512 14.6087 14.6087 15.0334 15.0334 15.4516 15.4516 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 = 0.2857 0.2857 0.1444 ( 4833 PWs) bands (ev): -31.0013 -31.0013 -14.4047 -14.4047 -14.3970 -14.3970 -14.3609 -14.3609 -14.3317 -14.3317 -12.3398 -12.3398 -11.5806 -11.5806 -11.5546 -11.5546 -11.4820 -11.4820 -11.4033 -11.4033 -11.3736 -11.3736 -11.3602 -11.3602 -10.9924 -10.9924 -10.8758 -10.8758 -7.8407 -7.8407 -7.7414 -7.7414 -7.1633 -7.1633 -6.8978 -6.8978 -4.6825 -4.6825 -0.2679 -0.2679 -0.1010 -0.1010 4.1967 4.1967 4.7156 4.7156 5.4194 5.4194 5.9249 5.9249 5.9865 5.9865 6.2362 6.2362 7.0241 7.0241 7.0781 7.0781 7.2468 7.2468 7.2889 7.2889 7.4196 7.4196 7.6712 7.6712 8.2267 8.2267 8.3375 8.3375 8.4125 8.4125 12.1490 12.1490 12.9740 12.9740 13.8841 13.8841 13.9887 13.9887 14.5860 14.5860 15.1501 15.1501 15.3895 15.3895 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 = 0.2857 0.4286-0.0000 ( 4862 PWs) bands (ev): -30.9964 -30.9964 -14.4066 -14.4066 -14.3956 -14.3956 -14.3602 -14.3602 -14.3299 -14.3299 -12.3913 -12.3913 -11.5808 -11.5808 -11.5441 -11.5441 -11.5097 -11.5097 -11.4152 -11.4152 -11.3619 -11.3619 -11.3512 -11.3512 -11.0532 -11.0532 -10.8094 -10.8094 -7.7070 -7.7070 -7.3646 -7.3646 -7.2871 -7.2871 -7.0038 -7.0038 -4.6170 -4.6170 -0.7009 -0.7009 -0.4073 -0.4073 4.2313 4.2313 5.1330 5.1330 5.2600 5.2600 5.6580 5.6580 6.0259 6.0259 6.5213 6.5213 6.7753 6.7753 6.8872 6.8872 7.2914 7.2914 7.3715 7.3715 7.5995 7.5995 7.6965 7.6965 8.0056 8.0056 8.1848 8.1848 8.3434 8.3434 12.4847 12.4847 12.8954 12.8954 13.8541 13.8541 14.0848 14.0848 14.2489 14.2489 15.2789 15.2789 15.5460 15.5460 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 = 0.2857 0.4286 0.1444 ( 4840 PWs) bands (ev): -30.9964 -30.9964 -14.4074 -14.4074 -14.3947 -14.3947 -14.3601 -14.3601 -14.3299 -14.3299 -12.3912 -12.3912 -11.5871 -11.5871 -11.5393 -11.5393 -11.5136 -11.5136 -11.4086 -11.4086 -11.3621 -11.3621 -11.3509 -11.3509 -11.0544 -11.0544 -10.8093 -10.8093 -7.7108 -7.7108 -7.3606 -7.3606 -7.2892 -7.2892 -7.0016 -7.0016 -4.6172 -4.6172 -0.6380 -0.6380 -0.4824 -0.4824 4.3832 4.3832 4.9966 4.9966 5.3795 5.3795 5.6081 5.6081 5.7943 5.7943 6.3642 6.3642 6.9288 6.9288 7.1868 7.1868 7.3038 7.3038 7.4527 7.4527 7.5711 7.5711 7.6863 7.6863 7.8129 7.8129 8.1839 8.1839 8.3353 8.3353 12.4423 12.4423 12.9408 12.9408 13.7046 13.7046 14.0467 14.0467 14.6691 14.6691 15.2221 15.2221 15.4479 15.4479 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 = 0.4286 0.4286-0.0000 ( 4856 PWs) bands (ev): -30.9915 -30.9915 -14.4081 -14.4081 -14.4007 -14.4007 -14.3499 -14.3499 -14.3312 -14.3312 -12.4360 -12.4360 -11.6041 -11.6041 -11.5390 -11.5390 -11.5005 -11.5005 -11.4406 -11.4406 -11.3461 -11.3461 -11.3412 -11.3412 -11.0817 -11.0817 -10.7870 -10.7870 -7.5704 -7.5704 -7.4301 -7.4301 -7.0545 -7.0545 -6.9178 -6.9178 -4.5656 -4.5656 -1.1404 -1.1404 -0.8726 -0.8726 4.6432 4.6432 5.2030 5.2030 5.2777 5.2777 5.6466 5.6466 6.0257 6.0257 6.3565 6.3565 6.5145 6.5145 6.8144 6.8144 6.8578 6.8578 7.2847 7.2847 7.3979 7.3979 8.1019 8.1019 8.2233 8.2233 8.2362 8.2362 8.7201 8.7201 12.3083 12.3083 13.1346 13.1346 13.4236 13.4236 13.6305 13.6305 14.4726 14.4726 15.3303 15.3303 15.4645 15.4645 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 = 0.4286 0.4286 0.1444 ( 4835 PWs) bands (ev): -30.9915 -30.9915 -14.4099 -14.4099 -14.3988 -14.3988 -14.3498 -14.3498 -14.3312 -14.3312 -12.4359 -12.4359 -11.6115 -11.6115 -11.5437 -11.5437 -11.4943 -11.4943 -11.4326 -11.4326 -11.3470 -11.3470 -11.3403 -11.3403 -11.0839 -11.0839 -10.7867 -10.7867 -7.5731 -7.5731 -7.4325 -7.4325 -7.0514 -7.0514 -6.9159 -6.9159 -4.5658 -4.5658 -1.0791 -1.0791 -0.9440 -0.9440 4.8012 4.8012 5.1827 5.1827 5.3533 5.3533 5.5492 5.5492 5.9231 5.9231 6.2350 6.2350 6.3851 6.3851 6.9603 6.9603 7.1625 7.1625 7.1960 7.1960 7.2470 7.2470 8.0994 8.0994 8.2196 8.2196 8.2404 8.2404 8.7243 8.7243 12.2978 12.2978 13.0770 13.0770 13.4392 13.4392 13.9845 13.9845 14.5256 14.5256 15.0200 15.0200 15.5357 15.5357 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 9.9503 ev ! total energy = -557.87261937 Ry Harris-Foulkes estimate = -557.87261938 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.44453410 Ry hartree contribution = 140.66289394 Ry xc contribution = -123.49668620 Ry ewald contribution = -383.59429301 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file YBi2ClO4.save init_run : 1.68s CPU 1.87s WALL ( 1 calls) electrons : 71.29s CPU 75.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.15s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 58.37s CPU 59.25s WALL ( 17 calls) sum_band : 9.95s CPU 11.67s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.12s WALL ( 18 calls) newd : 2.82s CPU 4.72s WALL ( 18 calls) mix_rho : 0.08s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 700 calls) cegterg : 56.11s CPU 56.85s WALL ( 340 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.75s WALL ( 340 calls) addusdens : 2.07s CPU 3.64s WALL ( 17 calls) Called by *egterg: h_psi : 27.86s CPU 28.32s WALL ( 1474 calls) s_psi : 4.82s CPU 4.83s WALL ( 1474 calls) g_psi : 0.08s CPU 0.08s WALL ( 1114 calls) cdiaghg : 17.40s CPU 17.58s WALL ( 1454 calls) cegterg:over : 2.24s CPU 2.34s WALL ( 1114 calls) cegterg:upda : 1.82s CPU 1.84s WALL ( 1114 calls) cegterg:last : 0.64s CPU 0.66s WALL ( 340 calls) cdiaghg:chol : 1.11s CPU 1.03s WALL ( 1454 calls) cdiaghg:inve : 0.67s CPU 0.70s WALL ( 1454 calls) cdiaghg:para : 1.28s CPU 1.31s WALL ( 2908 calls) Called by h_psi: h_psi:vloc : 21.92s CPU 22.25s WALL ( 1474 calls) h_psi:vnl : 5.82s CPU 5.95s WALL ( 1474 calls) add_vuspsi : 3.05s CPU 3.13s WALL ( 1474 calls) General routines calbec : 3.84s CPU 3.90s WALL ( 1814 calls) fft : 0.40s CPU 0.39s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 23.47s CPU 23.86s WALL ( 357320 calls) interpolate : 0.07s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 11.20s CPU 11.43s WALL ( 358002 calls) PWSCF : 1m17.41s CPU 1m23.23s WALL This run was terminated on: 14:24:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=