Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:11: 4 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 21 6 4285 1230 182 Max 50 22 7 4296 1258 191 Sum 3577 1565 437 308945 89545 13481 bravais-lattice index = 14 lattice parameter (alat) = 9.9173 a.u. unit-cell volume = 1871.6026 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 50.0000 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)= 9.917282 celldm(2)= 1.000000 celldm(3)= 1.918826 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 1.918826 ) 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 0.521152 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 F 7.00 18.99840 F( 1.00) Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1737173), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1737173), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1737173), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1737173), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1737173), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1737173), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 308945 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 89545 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 318, 158) NL pseudopotentials 0.74 Mb ( 159, 304) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4294) G-vector shells 0.02 Mb ( 2062) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.07 Mb ( 318, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.47 Mb ( 304, 2, 158) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 131.96062, renormalised to 132.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 22.4 secs total energy = -1010.44249364 Ry Harris-Foulkes estimate = -1012.94962978 Ry estimated scf accuracy < 3.19970929 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 2.5 total cpu time spent up to now is 35.3 secs total energy = -1010.99519125 Ry Harris-Foulkes estimate = -1013.33952372 Ry estimated scf accuracy < 5.07062503 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 2.1 total cpu time spent up to now is 47.0 secs total energy = -1012.03252364 Ry Harris-Foulkes estimate = -1012.04986016 Ry estimated scf accuracy < 0.03644709 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 9.4 total cpu time spent up to now is 71.3 secs total energy = -1012.02672961 Ry Harris-Foulkes estimate = -1012.06781114 Ry estimated scf accuracy < 0.14097041 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 83.5 secs total energy = -1012.04724161 Ry Harris-Foulkes estimate = -1012.04755750 Ry estimated scf accuracy < 0.00112329 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-07, avg # of iterations = 6.5 total cpu time spent up to now is 98.2 secs total energy = -1012.04742673 Ry Harris-Foulkes estimate = -1012.04742440 Ry estimated scf accuracy < 0.00002148 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 112.4 secs total energy = -1012.04743465 Ry Harris-Foulkes estimate = -1012.04743460 Ry estimated scf accuracy < 0.00000164 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 124.8 secs total energy = -1012.04743489 Ry Harris-Foulkes estimate = -1012.04743495 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 138.2 secs total energy = -1012.04743488 Ry Harris-Foulkes estimate = -1012.04743500 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 150.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11147 PWs) bands (ev): -24.5079 -24.5079 -24.5051 -24.5051 -22.4746 -22.4746 -22.4737 -22.4737 -22.4526 -22.4526 -22.4518 -22.4518 -20.2177 -20.2177 -20.2135 -20.2135 -20.1867 -20.1867 -20.1829 -20.1829 -20.0189 -20.0189 -19.9889 -19.9889 -19.7388 -19.7388 -19.7248 -19.7248 -19.3382 -19.3382 -19.3220 -19.3220 -19.3077 -19.3077 -19.3042 -19.3042 -18.9588 -18.9588 -18.9473 -18.9473 -18.1938 -18.1938 -18.1915 -18.1915 -18.0612 -18.0612 -18.0564 -18.0564 -8.2781 -8.2781 -8.2180 -8.2180 -8.0675 -8.0675 -7.9788 -7.9788 -7.9684 -7.9684 -7.9340 -7.9340 -7.5870 -7.5870 -7.3846 -7.3846 -2.8715 -2.8715 -2.8275 -2.8275 -2.3324 -2.3324 -2.3152 -2.3152 -2.2756 -2.2756 -2.1727 -2.1727 -1.3720 -1.3720 -1.3375 -1.3375 -1.2154 -1.2154 -1.1871 -1.1871 -0.9729 -0.9729 -0.9710 -0.9710 -0.8773 -0.8773 -0.7696 -0.7696 -0.7659 -0.7659 -0.7071 -0.7071 -0.5787 -0.5787 -0.4559 -0.4559 -0.3955 -0.3955 -0.3934 -0.3934 -0.3867 -0.3867 -0.2892 -0.2892 -0.2831 -0.2831 -0.2042 -0.2042 -0.1918 -0.1918 -0.1874 -0.1874 0.0325 0.0325 0.0458 0.0458 0.1165 0.1165 0.1198 0.1198 0.3790 0.3790 0.4107 0.4107 0.4186 0.4186 0.4984 0.4984 1.6347 1.6347 1.8511 1.8511 6.6108 6.6108 6.8282 6.8282 8.5355 8.5355 8.9595 8.9595 9.4196 9.4196 9.5017 9.5017 9.7062 9.7062 10.8949 10.8949 11.7206 11.7206 11.9503 11.9503 12.5521 12.5521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1737 ( 11107 PWs) bands (ev): -24.5072 -24.5072 -24.5058 -24.5058 -22.4743 -22.4743 -22.4739 -22.4739 -22.4524 -22.4524 -22.4519 -22.4519 -20.2167 -20.2167 -20.2146 -20.2146 -20.1857 -20.1857 -20.1838 -20.1838 -20.0118 -20.0118 -19.9968 -19.9968 -19.7349 -19.7349 -19.7279 -19.7279 -19.3330 -19.3330 -19.3245 -19.3245 -19.3079 -19.3079 -19.3065 -19.3065 -18.9559 -18.9559 -18.9501 -18.9501 -18.1932 -18.1932 -18.1921 -18.1921 -18.0600 -18.0600 -18.0575 -18.0575 -8.2597 -8.2597 -8.2295 -8.2295 -8.0487 -8.0487 -7.9877 -7.9877 -7.9747 -7.9747 -7.9695 -7.9695 -7.5219 -7.5219 -7.4249 -7.4249 -2.8592 -2.8592 -2.8371 -2.8371 -2.3281 -2.3281 -2.3176 -2.3176 -2.2551 -2.2551 -2.2017 -2.2017 -1.3795 -1.3795 -1.3616 -1.3616 -1.1581 -1.1581 -1.1448 -1.1448 -0.9765 -0.9765 -0.9763 -0.9763 -0.8916 -0.8916 -0.8272 -0.8272 -0.7689 -0.7689 -0.7661 -0.7661 -0.5167 -0.5167 -0.4826 -0.4826 -0.3720 -0.3720 -0.3540 -0.3540 -0.3506 -0.3506 -0.3083 -0.3083 -0.2421 -0.2421 -0.2228 -0.2228 -0.2142 -0.2142 -0.1978 -0.1978 -0.0014 -0.0014 0.0072 0.0072 0.1464 0.1464 0.1516 0.1516 0.3971 0.3971 0.4092 0.4092 0.4134 0.4134 0.4555 0.4555 1.6987 1.6987 1.8057 1.8057 6.6652 6.6652 6.7748 6.7748 8.5627 8.5627 8.7174 8.7174 9.4831 9.4831 9.6173 9.6173 9.9791 9.9791 10.6129 10.6129 11.7332 11.7332 11.8136 11.8136 12.7064 12.7064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 11174 PWs) bands (ev): -24.5070 -24.5070 -24.5047 -24.5047 -22.4759 -22.4755 -22.4742 -22.4740 -22.4537 -22.4534 -22.4525 -22.4520 -20.2389 -20.2367 -20.2220 -20.2213 -20.1933 -20.1898 -20.1835 -20.1784 -19.9859 -19.9851 -19.9397 -19.9395 -19.7606 -19.7484 -19.7142 -19.6985 -19.3895 -19.3827 -19.3273 -19.3253 -19.3128 -19.3033 -19.2865 -19.2848 -18.9679 -18.9598 -18.9426 -18.9370 -18.2076 -18.2025 -18.2004 -18.1973 -18.0706 -18.0687 -18.0630 -18.0607 -8.3150 -8.2848 -8.2379 -8.2321 -8.1122 -8.1067 -8.0129 -7.9803 -7.9776 -7.9736 -7.9391 -7.9371 -7.4195 -7.4145 -7.3764 -7.3656 -2.9481 -2.9152 -2.8829 -2.8536 -2.4201 -2.4023 -2.3717 -2.3284 -2.3100 -2.3088 -2.2995 -2.2770 -1.3279 -1.3267 -1.2775 -1.2753 -1.1982 -1.1884 -1.1526 -1.1351 -1.0660 -1.0642 -0.9450 -0.9434 -0.8134 -0.8089 -0.7891 -0.7832 -0.6987 -0.6916 -0.6822 -0.6772 -0.5717 -0.5655 -0.5052 -0.4956 -0.4584 -0.4528 -0.4002 -0.3928 -0.3249 -0.3226 -0.2985 -0.2928 -0.2909 -0.2831 -0.2183 -0.2150 -0.1759 -0.1715 -0.1407 -0.1306 -0.0148 -0.0114 0.0078 0.0100 0.0761 0.0783 0.0953 0.1004 0.3635 0.3638 0.4180 0.4203 0.4431 0.4446 0.4675 0.4685 1.8912 1.8921 1.9920 1.9928 6.6151 6.6532 6.7338 6.7504 8.5086 8.5090 8.6326 8.6660 9.1335 9.1633 9.4671 9.4857 10.2762 10.3426 11.1799 11.1939 11.6541 11.7601 11.8740 12.0383 12.6194 12.6320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1737 ( 11153 PWs) bands (ev): -24.5064 -24.5064 -24.5053 -24.5053 -22.4756 -22.4754 -22.4743 -22.4742 -22.4535 -22.4533 -22.4525 -22.4522 -20.2378 -20.2367 -20.2224 -20.2221 -20.1922 -20.1903 -20.1827 -20.1800 -19.9781 -19.9776 -19.9484 -19.9483 -19.7568 -19.7507 -19.7100 -19.7021 -19.3873 -19.3838 -19.3269 -19.3259 -19.3082 -19.3027 -19.2891 -19.2875 -18.9647 -18.9602 -18.9429 -18.9396 -18.2058 -18.2023 -18.2012 -18.1986 -18.0699 -18.0689 -18.0626 -18.0614 -8.3057 -8.2882 -8.2490 -8.2426 -8.0923 -8.0901 -8.0292 -8.0111 -7.9614 -7.9566 -7.9419 -7.9402 -7.4102 -7.4089 -7.3823 -7.3758 -2.9349 -2.9143 -2.8848 -2.8661 -2.4045 -2.3925 -2.3682 -2.3428 -2.3237 -2.3195 -2.2912 -2.2832 -1.3218 -1.3217 -1.2970 -1.2954 -1.1789 -1.1691 -1.1462 -1.1325 -1.0306 -1.0276 -0.9524 -0.9480 -0.8127 -0.8094 -0.7866 -0.7857 -0.7423 -0.7357 -0.7198 -0.7117 -0.5188 -0.5141 -0.4963 -0.4871 -0.4455 -0.4416 -0.4215 -0.4110 -0.3249 -0.3207 -0.3034 -0.2999 -0.2649 -0.2552 -0.2293 -0.2246 -0.1859 -0.1830 -0.1708 -0.1611 -0.0067 -0.0036 0.0069 0.0099 0.0918 0.0933 0.1003 0.1026 0.3667 0.3677 0.3926 0.3947 0.4563 0.4564 0.4668 0.4679 1.9190 1.9198 1.9693 1.9701 6.6478 6.6800 6.7135 6.7351 8.5080 8.5124 8.5885 8.6089 9.1757 9.2001 9.3561 9.3753 10.5403 10.6140 10.9941 11.0513 11.6560 11.7914 11.8374 11.9766 12.7514 12.7635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 11178 PWs) bands (ev): -24.5061 -24.5061 -24.5043 -24.5043 -22.4765 -22.4765 -22.4747 -22.4747 -22.4541 -22.4541 -22.4532 -22.4532 -20.2441 -20.2441 -20.2349 -20.2349 -20.1931 -20.1931 -20.1863 -20.1863 -19.9503 -19.9503 -19.8963 -19.8963 -19.7365 -19.7365 -19.7162 -19.7162 -19.3977 -19.3977 -19.3815 -19.3815 -19.2944 -19.2944 -19.2745 -19.2745 -18.9590 -18.9590 -18.9401 -18.9401 -18.2167 -18.2167 -18.2048 -18.2048 -18.0739 -18.0739 -18.0723 -18.0723 -8.3388 -8.3388 -8.2237 -8.2237 -8.1665 -8.1665 -7.9856 -7.9856 -7.9744 -7.9744 -7.9365 -7.9365 -7.3670 -7.3670 -7.2741 -7.2741 -2.9920 -2.9920 -2.9381 -2.9381 -2.4980 -2.4980 -2.4418 -2.4418 -2.3046 -2.3046 -2.2755 -2.2755 -1.3216 -1.3216 -1.2827 -1.2827 -1.2365 -1.2365 -1.1370 -1.1370 -0.9091 -0.9091 -0.8935 -0.8935 -0.8556 -0.8556 -0.8535 -0.8535 -0.6946 -0.6946 -0.6064 -0.6064 -0.5975 -0.5975 -0.5607 -0.5607 -0.4583 -0.4583 -0.3898 -0.3898 -0.3358 -0.3358 -0.2762 -0.2762 -0.2426 -0.2426 -0.1782 -0.1782 -0.1703 -0.1703 -0.1602 -0.1602 -0.0130 -0.0130 -0.0002 -0.0002 0.0793 0.0793 0.0837 0.0837 0.3647 0.3647 0.3995 0.3995 0.4524 0.4524 0.4705 0.4705 2.1103 2.1103 2.1264 2.1264 6.6343 6.6343 6.6593 6.6593 8.3896 8.3896 8.5596 8.5596 9.1200 9.1200 9.3634 9.3634 10.8710 10.8710 11.1798 11.1798 11.6095 11.6095 12.1087 12.1087 12.5881 12.5881 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1737 ( 11182 PWs) bands (ev): -24.5057 -24.5057 -24.5048 -24.5048 -22.4761 -22.4761 -22.4751 -22.4751 -22.4539 -22.4539 -22.4534 -22.4534 -20.2419 -20.2419 -20.2372 -20.2372 -20.1915 -20.1915 -20.1881 -20.1881 -19.9378 -19.9378 -19.9110 -19.9110 -19.7306 -19.7306 -19.7207 -19.7206 -19.3930 -19.3930 -19.3849 -19.3849 -19.2895 -19.2895 -19.2796 -19.2796 -18.9544 -18.9544 -18.9449 -18.9449 -18.2137 -18.2137 -18.2077 -18.2077 -18.0735 -18.0735 -18.0727 -18.0727 -8.3232 -8.3232 -8.2763 -8.2763 -8.1048 -8.1047 -8.0329 -8.0329 -7.9498 -7.9497 -7.9386 -7.9386 -7.3439 -7.3439 -7.2974 -7.2974 -2.9789 -2.9789 -2.9520 -2.9520 -2.4855 -2.4855 -2.4572 -2.4572 -2.2984 -2.2984 -2.2838 -2.2838 -1.2929 -1.2929 -1.2522 -1.2522 -1.2472 -1.2472 -1.1777 -1.1777 -0.9006 -0.9006 -0.8915 -0.8914 -0.8735 -0.8735 -0.8662 -0.8662 -0.6819 -0.6819 -0.6304 -0.6304 -0.5484 -0.5484 -0.5343 -0.5343 -0.4611 -0.4611 -0.3988 -0.3988 -0.3087 -0.3086 -0.2820 -0.2820 -0.2356 -0.2356 -0.2308 -0.2308 -0.2133 -0.2133 -0.1896 -0.1896 0.0190 0.0191 0.0227 0.0228 0.0843 0.0843 0.0859 0.0859 0.3867 0.3867 0.4139 0.4139 0.4331 0.4331 0.4524 0.4524 2.1143 2.1143 2.1224 2.1224 6.6516 6.6516 6.6640 6.6640 8.4232 8.4232 8.5063 8.5063 9.1208 9.1208 9.2434 9.2434 11.0825 11.0825 11.3847 11.3847 11.5056 11.5056 11.9012 11.9012 12.7275 12.7275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 11186 PWs) bands (ev): -24.5064 -24.5063 -24.5041 -24.5041 -22.4777 -22.4766 -22.4754 -22.4751 -22.4547 -22.4544 -22.4537 -22.4521 -20.2559 -20.2530 -20.2441 -20.2323 -20.2012 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8.5374 8.5380 8.6432 8.6501 8.8428 8.9746 9.3146 9.3476 10.8429 10.8788 11.4019 11.5063 11.7206 11.8571 12.0663 12.2568 12.5248 12.5380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1737 ( 11186 PWs) bands (ev): -24.5058 -24.5058 -24.5047 -24.5046 -22.4777 -22.4764 -22.4756 -22.4751 -22.4545 -22.4541 -22.4539 -22.4523 -20.2559 -20.2523 -20.2444 -20.2329 -20.1997 -20.1917 -20.1889 -20.1778 -19.9503 -19.9265 -19.9007 -19.8946 -19.7752 -19.7277 -19.7227 -19.6913 -19.3868 -19.3592 -19.3496 -19.3410 -19.3376 -19.2951 -19.2829 -19.2765 -18.9725 -18.9597 -18.9420 -18.9311 -18.2248 -18.2199 -18.2157 -18.2046 -18.0970 -18.0843 -18.0690 -18.0676 -8.3165 -8.3037 -8.2275 -8.2229 -8.0837 -8.0654 -7.9864 -7.9837 -7.9694 -7.9656 -7.9435 -7.9368 -7.4867 -7.4849 -7.3333 -7.3265 -2.9658 -2.9391 -2.8970 -2.8824 -2.4516 -2.4250 -2.3924 -2.3764 -2.3370 -2.3161 -2.2705 -2.2511 -1.3333 -1.3212 -1.2678 -1.2637 -1.2591 -1.2480 -1.0129 -1.0055 -0.9851 -0.9822 -0.9614 -0.9465 -0.8748 -0.8690 -0.8175 -0.8133 -0.6831 -0.6799 -0.6755 -0.6624 -0.5746 -0.5579 -0.5281 -0.5253 -0.4514 -0.4461 -0.4265 -0.4236 -0.3265 -0.3228 -0.2790 -0.2682 -0.2370 -0.2308 -0.2238 -0.2186 -0.1631 -0.1568 -0.1302 -0.1266 -0.0665 -0.0590 0.0221 0.0344 0.0385 0.0475 0.0559 0.0681 0.3511 0.3594 0.3980 0.4094 0.4420 0.4508 0.4585 0.4652 1.9862 1.9865 2.0607 2.0613 6.6274 6.6932 6.7159 6.7250 8.5190 8.5414 8.6197 8.6451 8.9019 8.9880 9.1687 9.2593 11.0481 11.0943 11.3358 11.4198 11.8004 11.9570 11.9998 12.1772 12.6540 12.6635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 11158 PWs) bands (ev): -24.5057 -24.5057 -24.5035 -24.5035 -22.4785 -22.4779 -22.4770 -22.4762 -22.4557 -22.4552 -22.4542 -22.4531 -20.2673 -20.2634 -20.2527 -20.2453 -20.2078 -20.2020 -20.1902 -20.1863 -19.9086 -19.8893 -19.8625 -19.8294 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11.4391 11.5226 11.5518 11.8556 11.9930 12.2611 12.2639 12.3862 12.4012 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1737 ( 11170 PWs) bands (ev): -24.5052 -24.5051 -24.5041 -24.5041 -22.4783 -22.4779 -22.4770 -22.4765 -22.4554 -22.4549 -22.4544 -22.4536 -20.2662 -20.2643 -20.2512 -20.2474 -20.2056 -20.2024 -20.1902 -20.1880 -19.8983 -19.8810 -19.8699 -19.8462 -19.7452 -19.7407 -19.7170 -19.7045 -19.3773 -19.3697 -19.3575 -19.3491 -19.3290 -19.3282 -19.2791 -19.2723 -18.9633 -18.9607 -18.9377 -18.9360 -18.2352 -18.2334 -18.2271 -18.2241 -18.0981 -18.0959 -18.0910 -18.0897 -8.2758 -8.2733 -8.2424 -8.2402 -8.0614 -8.0612 -8.0136 -8.0116 -7.9522 -7.9512 -7.9350 -7.9343 -7.4278 -7.4273 -7.3914 -7.3896 -2.9542 -2.9542 -2.9140 -2.9085 -2.4447 -2.4391 -2.4009 -2.4005 -2.3570 -2.3459 -2.3081 -2.3032 -1.2952 -1.2803 -1.2704 -1.2577 -1.1486 -1.1410 -1.1239 -1.1158 -0.9322 -0.9318 -0.9237 -0.9135 -0.8798 -0.8789 -0.8692 -0.8618 -0.6813 -0.6704 -0.6415 -0.6411 -0.6051 -0.5902 -0.5601 -0.5569 -0.4612 -0.4587 -0.4258 -0.4098 -0.2678 -0.2622 -0.2504 -0.2504 -0.2193 -0.2140 -0.2020 -0.1949 -0.1807 -0.1765 -0.1546 -0.1526 -0.0523 -0.0460 -0.0357 -0.0352 0.0457 0.0476 0.0579 0.0620 0.3864 0.3935 0.3989 0.4043 0.4242 0.4263 0.4356 0.4386 2.0853 2.0864 2.0968 2.0979 6.6551 6.6609 6.7127 6.7164 8.5126 8.5335 8.5986 8.6576 8.8669 8.9439 9.0760 9.1125 11.5102 11.5666 11.6833 11.7299 11.9319 11.9659 12.1817 12.2135 12.4955 12.4981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 11264 PWs) bands (ev): -24.5052 -24.5052 -24.5027 -24.5027 -22.4798 -22.4798 -22.4788 -22.4788 -22.4570 -22.4570 -22.4545 -22.4545 -20.2735 -20.2735 -20.2680 -20.2680 -20.2122 -20.2122 -20.1989 -20.1989 -19.8401 -19.8401 -19.7897 -19.7897 -19.7504 -19.7504 -19.7193 -19.7193 -19.3606 -19.3606 -19.3308 -19.3308 -19.3237 -19.3237 -19.3113 -19.3113 -18.9613 -18.9613 -18.9321 -18.9321 -18.2489 -18.2489 -18.2473 -18.2473 -18.1248 -18.1248 -18.1078 -18.1078 -8.2239 -8.2239 -8.2176 -8.2176 -7.9789 -7.9789 -7.9730 -7.9730 -7.9468 -7.9468 -7.9435 -7.9435 -7.5426 -7.5426 -7.4946 -7.4946 -2.9306 -2.9306 -2.9060 -2.9060 -2.4490 -2.4490 -2.3527 -2.3527 -2.3323 -2.3323 -2.2585 -2.2585 -1.2645 -1.2645 -1.2585 -1.2585 -1.0660 -1.0660 -1.0532 -1.0532 -1.0434 -1.0434 -1.0397 -1.0397 -0.8326 -0.8326 -0.8132 -0.8132 -0.7402 -0.7402 -0.6663 -0.6663 -0.5594 -0.5594 -0.4904 -0.4904 -0.4859 -0.4859 -0.4046 -0.4046 -0.3156 -0.3156 -0.2584 -0.2584 -0.2149 -0.2149 -0.1650 -0.1650 -0.1524 -0.1524 -0.0993 -0.0993 -0.0916 -0.0916 -0.0308 -0.0308 -0.0191 -0.0191 0.0097 0.0097 0.3668 0.3668 0.3899 0.3899 0.4345 0.4345 0.4372 0.4372 2.0484 2.0484 2.0805 2.0805 6.7031 6.7031 6.7090 6.7090 8.6042 8.6042 8.7213 8.7213 8.7617 8.7617 9.1514 9.1514 11.9221 11.9221 11.9371 11.9371 11.9930 11.9930 12.2969 12.2969 12.4406 12.4406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1737 ( 11200 PWs) bands (ev): -24.5046 -24.5046 -24.5034 -24.5034 -22.4794 -22.4794 -22.4789 -22.4789 -22.4563 -22.4563 -22.4550 -22.4550 -20.2721 -20.2721 -20.2694 -20.2694 -20.2088 -20.2088 -20.2021 -20.2021 -19.8292 -19.8292 -19.8050 -19.8050 -19.7408 -19.7408 -19.7264 -19.7264 -19.3489 -19.3489 -19.3329 -19.3329 -19.3237 -19.3237 -19.3187 -19.3187 -18.9542 -18.9542 -18.9396 -18.9396 -18.2485 -18.2485 -18.2477 -18.2477 -18.1204 -18.1204 -18.1119 -18.1119 -8.2225 -8.2225 -8.2193 -8.2193 -7.9777 -7.9777 -7.9748 -7.9748 -7.9453 -7.9453 -7.9437 -7.9437 -7.5308 -7.5308 -7.5068 -7.5068 -2.9209 -2.9209 -2.9082 -2.9082 -2.4273 -2.4273 -2.3791 -2.3791 -2.3175 -2.3175 -2.2802 -2.2802 -1.2627 -1.2627 -1.2596 -1.2596 -1.0615 -1.0615 -1.0573 -1.0573 -1.0503 -1.0503 -1.0473 -1.0473 -0.7960 -0.7960 -0.7845 -0.7845 -0.7312 -0.7312 -0.6982 -0.6982 -0.5431 -0.5431 -0.5246 -0.5246 -0.5077 -0.5077 -0.4607 -0.4607 -0.2512 -0.2512 -0.2483 -0.2483 -0.2041 -0.2041 -0.1404 -0.1404 -0.1303 -0.1303 -0.1119 -0.1119 -0.1033 -0.1033 -0.0931 -0.0931 0.0077 0.0077 0.0118 0.0118 0.3740 0.3740 0.3854 0.3854 0.4320 0.4320 0.4334 0.4334 2.0572 2.0572 2.0732 2.0732 6.7097 6.7097 6.7126 6.7126 8.6366 8.6366 8.7034 8.7034 8.7951 8.7951 9.0173 9.0173 12.0912 12.0912 12.1307 12.1307 12.1427 12.1427 12.4160 12.4160 12.4936 12.4936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1264 ev ! total energy = -1012.04743494 Ry Harris-Foulkes estimate = -1012.04743494 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -534.03452430 Ry hartree contribution = 333.44009030 Ry xc contribution = -201.57141334 Ry ewald contribution = -609.88158760 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KBiF6.save init_run : 9.61s CPU 5.42s WALL ( 1 calls) electrons : 199.60s CPU 142.62s WALL ( 1 calls) Called by init_run: wfcinit : 7.56s CPU 4.21s WALL ( 1 calls) potinit : 0.49s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 158.84s CPU 120.71s WALL ( 10 calls) sum_band : 34.91s CPU 18.42s WALL ( 10 calls) v_of_rho : 0.53s CPU 0.28s WALL ( 11 calls) v_h : 0.08s CPU 0.04s WALL ( 11 calls) v_xc : 0.46s CPU 0.24s WALL ( 11 calls) newd : 4.99s CPU 3.02s WALL ( 11 calls) mix_rho : 0.44s CPU 0.23s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.12s WALL ( 252 calls) cegterg : 155.94s CPU 119.12s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.66s CPU 1.33s WALL ( 120 calls) addusdens : 2.38s CPU 1.58s WALL ( 10 calls) Called by *egterg: h_psi : 104.83s CPU 69.96s WALL ( 582 calls) s_psi : 5.59s CPU 4.32s WALL ( 582 calls) g_psi : 0.05s CPU 0.06s WALL ( 450 calls) cdiaghg : 38.90s CPU 37.28s WALL ( 570 calls) cegterg:over : 4.40s CPU 4.41s WALL ( 450 calls) cegterg:upda : 3.48s CPU 2.86s WALL ( 450 calls) cegterg:last : 1.03s CPU 1.07s WALL ( 120 calls) cdiaghg:chol : 1.41s CPU 1.35s WALL ( 570 calls) cdiaghg:inve : 1.15s CPU 1.06s WALL ( 570 calls) cdiaghg:para : 2.62s CPU 2.57s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 93.64s CPU 61.80s WALL ( 582 calls) h_psi:vnl : 11.06s CPU 8.06s WALL ( 582 calls) add_vuspsi : 5.64s CPU 4.08s WALL ( 582 calls) General routines calbec : 8.74s CPU 5.68s WALL ( 702 calls) fft : 1.43s CPU 0.75s WALL ( 325 calls) ffts : 0.15s CPU 0.08s WALL ( 84 calls) fftw : 114.82s CPU 72.37s WALL ( 241100 calls) interpolate : 0.42s CPU 0.23s WALL ( 84 calls) Parallel routines fft_scatter : 84.40s CPU 55.68s WALL ( 241509 calls) PWSCF : 3m38.40s CPU 2m39.48s WALL This run was terminated on: 21:13:44 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=