Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:28 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 23 7 2511 1101 167 Max 42 24 8 2524 1114 173 Sum 1507 859 253 90673 39855 6169 bravais-lattice index = 14 lattice parameter (alat) = 8.1935 a.u. unit-cell volume = 916.2544 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 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)= 8.193474 celldm(2)= 1.000000 celldm(3)= 1.923451 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.923451 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519899 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6411504 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6411504 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6411504 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6411504 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] 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 0.1732996), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1732996), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1732996), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1732996), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1732996), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1732996), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1732996), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1732996), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1732996), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1732996), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1732996), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1732996), wk = 0.0816327 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 = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 90673 G-vectors FFT dimensions: ( 48, 48, 96) Smooth grid: 39855 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 276, 86) NL pseudopotentials 0.44 Mb ( 138, 210) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2518) G-vector shells 0.01 Mb ( 1227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 276, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.55 Mb ( 210, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.99830, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.8 secs total energy = -329.79931668 Ry Harris-Foulkes estimate = -331.51814581 Ry estimated scf accuracy < 2.60579668 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -330.49213239 Ry Harris-Foulkes estimate = -331.39838941 Ry estimated scf accuracy < 1.79096746 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 1.0 negative rho (up, down): 9.444E-04 0.000E+00 total cpu time spent up to now is 19.2 secs total energy = -330.56991510 Ry Harris-Foulkes estimate = -330.67570945 Ry estimated scf accuracy < 0.16831951 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 4.3 negative rho (up, down): 1.198E-03 0.000E+00 total cpu time spent up to now is 27.8 secs total energy = -330.84473016 Ry Harris-Foulkes estimate = -331.00895254 Ry estimated scf accuracy < 0.47514407 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.0 negative rho (up, down): 1.317E-03 0.000E+00 total cpu time spent up to now is 31.3 secs total energy = -330.78613646 Ry Harris-Foulkes estimate = -330.86262188 Ry estimated scf accuracy < 0.15171353 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.0 negative rho (up, down): 1.432E-03 0.000E+00 total cpu time spent up to now is 38.0 secs total energy = -330.86115942 Ry Harris-Foulkes estimate = -330.87000147 Ry estimated scf accuracy < 0.02421718 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 1.9 negative rho (up, down): 1.537E-03 0.000E+00 total cpu time spent up to now is 42.1 secs total energy = -330.85852181 Ry Harris-Foulkes estimate = -330.86225451 Ry estimated scf accuracy < 0.00664983 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 3.1 negative rho (up, down): 1.542E-03 0.000E+00 total cpu time spent up to now is 48.8 secs total energy = -330.86230312 Ry Harris-Foulkes estimate = -330.86350771 Ry estimated scf accuracy < 0.00259195 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 1.3 negative rho (up, down): 1.518E-03 0.000E+00 total cpu time spent up to now is 52.5 secs total energy = -330.86229036 Ry Harris-Foulkes estimate = -330.86250677 Ry estimated scf accuracy < 0.00034107 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 3.9 negative rho (up, down): 1.542E-03 0.000E+00 total cpu time spent up to now is 60.0 secs total energy = -330.86268814 Ry Harris-Foulkes estimate = -330.86288033 Ry estimated scf accuracy < 0.00053853 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 1.1 negative rho (up, down): 1.548E-03 0.000E+00 total cpu time spent up to now is 63.9 secs total energy = -330.86265975 Ry Harris-Foulkes estimate = -330.86271058 Ry estimated scf accuracy < 0.00015596 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 negative rho (up, down): 1.548E-03 0.000E+00 total cpu time spent up to now is 69.9 secs total energy = -330.86271579 Ry Harris-Foulkes estimate = -330.86271582 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.8 negative rho (up, down): 1.548E-03 0.000E+00 total cpu time spent up to now is 78.5 secs total energy = -330.86271720 Ry Harris-Foulkes estimate = -330.86271735 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.1 negative rho (up, down): 1.551E-03 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = -330.86271727 Ry Harris-Foulkes estimate = -330.86271734 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 1.0 negative rho (up, down): 1.551E-03 0.000E+00 total cpu time spent up to now is 89.3 secs total energy = -330.86271728 Ry Harris-Foulkes estimate = -330.86271728 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.2 negative rho (up, down): 1.551E-03 0.000E+00 total cpu time spent up to now is 94.7 secs total energy = -330.86271728 Ry Harris-Foulkes estimate = -330.86271729 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 3.9 negative rho (up, down): 1.550E-03 0.000E+00 total cpu time spent up to now is 100.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4973 PWs) bands (ev): -17.2799 -17.2799 -16.6041 -16.6041 -16.6040 -16.6040 -15.2792 -15.2792 -15.2791 -15.2791 -14.7775 -14.7775 -14.7486 -14.7486 -14.7485 -14.7485 -14.7385 -14.7385 -5.9663 -5.9663 -5.3808 -5.3808 -5.3807 -5.3807 -4.3084 -4.3084 -4.3038 -4.3038 -3.5513 -3.5513 -3.4597 -3.4597 -2.7994 -2.7994 -2.7961 -2.7961 -1.0636 -1.0636 -1.0621 -1.0621 -0.2137 -0.2137 -0.2044 -0.2044 -0.1761 -0.1761 0.7331 0.7331 1.3387 1.3387 1.3466 1.3466 1.6036 1.6036 1.6459 1.6459 1.6467 1.6467 1.9070 1.9070 1.9651 1.9651 1.9784 1.9784 2.2499 2.2499 2.2553 2.2553 2.3576 2.3576 2.4244 2.4244 9.3780 9.3780 9.6107 9.6107 9.6117 9.6117 10.2886 10.2886 12.7207 12.7207 12.7209 12.7209 13.2290 13.2290 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 0.1733 ( 4960 PWs) bands (ev): -17.1967 -17.1967 -16.9592 -16.9591 -16.2126 -16.2125 -15.6215 -15.6214 -15.0013 -15.0012 -14.8330 -14.8330 -14.7518 -14.7518 -14.7438 -14.7437 -14.7398 -14.7398 -5.9005 -5.9003 -5.7019 -5.7017 -4.9901 -4.9890 -4.5927 -4.5900 -4.0796 -4.0735 -3.8306 -3.8237 -3.1571 -3.1504 -2.8941 -2.8887 -2.8072 -2.8061 -1.4881 -1.4874 -0.4789 -0.4780 -0.2622 -0.2577 -0.1888 -0.1759 0.0415 0.0460 0.3926 0.4001 1.0054 1.0056 1.4612 1.4613 1.5763 1.5835 1.6225 1.6334 1.7871 1.8000 1.8823 1.8882 2.0076 2.0115 2.0373 2.0417 2.1087 2.1185 2.2811 2.2814 2.4369 2.4441 2.4492 2.4557 9.3000 9.3015 9.3021 9.3037 10.0000 10.0002 10.7392 10.7392 11.8188 11.8188 12.8176 12.8181 13.1890 13.1897 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 0.1650-0.0000 ( 4971 PWs) bands (ev): -17.2063 -17.2063 -16.5669 -16.5668 -16.5450 -16.5450 -15.3210 -15.3208 -15.3183 -15.3181 -14.8490 -14.8489 -14.8127 -14.8126 -14.7790 -14.7789 -14.7483 -14.7482 -5.9306 -5.9305 -5.4098 -5.4095 -5.3189 -5.3186 -4.3051 -4.3042 -4.2247 -4.2238 -3.4835 -3.4778 -3.4584 -3.4530 -2.7576 -2.7568 -2.7438 -2.7435 -1.2527 -1.2516 -1.0931 -1.0925 -0.4141 -0.4119 -0.2031 -0.1963 -0.0616 -0.0576 0.7611 0.7672 1.1978 1.2011 1.3233 1.3277 1.5418 1.5472 1.6449 1.6560 1.7500 1.7534 1.8364 1.8413 2.0128 2.0176 2.0554 2.0585 2.1484 2.1523 2.2200 2.2226 2.4175 2.4190 2.4959 2.4978 9.4391 9.4393 9.7477 9.7478 9.8608 9.8611 10.6492 10.6492 12.6104 12.6122 12.7461 12.7475 13.1471 13.1486 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 0.1650 0.1733 ( 4965 PWs) bands (ev): -17.1275 -17.1274 -16.8944 -16.8944 -16.1817 -16.1816 -15.6418 -15.6417 -15.0600 -15.0599 -14.8988 -14.8987 -14.7981 -14.7980 -14.7937 -14.7935 -14.7508 -14.7507 -5.8654 -5.8651 -5.6695 -5.6693 -4.9841 -4.9829 -4.5952 -4.5926 -3.9974 -3.9917 -3.7527 -3.7459 -3.1819 -3.1758 -2.9333 -2.9294 -2.6658 -2.6632 -1.5910 -1.5894 -0.5707 -0.5696 -0.3715 -0.3699 -0.2005 -0.1898 0.1361 0.1391 0.3643 0.3721 0.9867 0.9915 1.3726 1.3771 1.4754 1.4789 1.6346 1.6428 1.6681 1.6812 1.8249 1.8346 2.0053 2.0132 2.1349 2.1391 2.2071 2.2102 2.3378 2.3401 2.4552 2.4607 2.5109 2.5197 9.3740 9.3745 9.4797 9.4803 10.1999 10.2004 11.0405 11.0406 12.0271 12.0272 12.6603 12.6619 13.0609 13.0626 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 0.3299-0.0000 ( 4970 PWs) bands (ev): -17.0081 -17.0080 -16.4769 -16.4768 -16.3798 -16.3798 -15.4659 -15.4658 -15.4602 -15.4601 -15.0441 -15.0440 -14.8983 -14.8982 -14.8294 -14.8292 -14.7741 -14.7739 -5.9251 -5.9250 -5.4351 -5.4346 -5.1426 -5.1423 -4.3414 -4.3404 -4.0183 -4.0170 -3.4334 -3.4299 -3.2419 -3.2391 -2.7033 -2.7011 -2.6136 -2.6100 -1.6222 -1.6204 -1.0742 -1.0729 -0.5952 -0.5931 -0.2729 -0.2643 0.0434 0.0468 0.5902 0.5947 0.8902 0.8944 1.0646 1.0694 1.4145 1.4188 1.4601 1.4631 1.7829 1.7865 1.8828 1.8870 2.1466 2.1524 2.1757 2.1855 2.2923 2.2986 2.3402 2.3438 2.5283 2.5325 2.6094 2.6121 9.5651 9.5657 10.1634 10.1639 10.4414 10.4419 11.5330 11.5334 12.2557 12.2578 12.5757 12.5780 13.1386 13.1397 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 0.3299 0.1733 ( 4979 PWs) bands (ev): -16.9520 -16.9520 -16.7012 -16.7011 -16.1211 -16.1209 -15.7141 -15.7140 -15.2774 -15.2774 -15.0535 -15.0534 -14.9018 -14.9017 -14.8383 -14.8382 -14.7778 -14.7776 -5.8725 -5.8722 -5.5615 -5.5610 -4.9965 -4.9960 -4.4973 -4.4958 -3.8604 -3.8561 -3.5942 -3.5894 -3.1336 -3.1313 -2.8545 -2.8539 -2.4890 -2.4858 -1.7765 -1.7745 -0.7841 -0.7817 -0.4807 -0.4792 -0.2632 -0.2545 0.0863 0.0933 0.3043 0.3105 0.6592 0.6614 1.1223 1.1275 1.4054 1.4066 1.5398 1.5425 1.8306 1.8314 1.8884 1.8942 2.0443 2.0475 2.1401 2.1407 2.3220 2.3252 2.4620 2.4688 2.5420 2.5443 2.6339 2.6422 9.5114 9.5120 9.9889 9.9893 10.7049 10.7057 11.8226 11.8230 12.2015 12.2038 12.4302 12.4313 12.9366 12.9383 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 0.4949-0.0000 ( 4974 PWs) bands (ev): -16.7860 -16.7860 -16.3955 -16.3954 -16.1655 -16.1654 -15.7022 -15.7022 -15.6622 -15.6622 -15.1584 -15.1583 -14.9566 -14.9566 -14.8503 -14.8502 -14.8084 -14.8083 -5.9591 -5.9590 -5.4299 -5.4297 -5.0079 -5.0077 -4.3907 -4.3902 -3.7820 -3.7809 -3.4243 -3.4226 -3.0752 -3.0735 -2.6003 -2.5980 -2.4134 -2.4094 -1.8756 -1.8746 -1.0051 -1.0027 -0.7201 -0.7167 -0.3902 -0.3816 0.0590 0.0645 0.2269 0.2275 0.6502 0.6510 0.8396 0.8437 1.2793 1.2822 1.3053 1.3084 1.7589 1.7620 2.0142 2.0155 2.2640 2.2669 2.4166 2.4201 2.4426 2.4480 2.4804 2.4828 2.5877 2.5884 2.6487 2.6494 9.6828 9.6832 10.6427 10.6432 11.0630 11.0633 11.7613 11.7623 12.0529 12.0535 12.6371 12.6387 13.3253 13.3265 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 0.4949 0.1733 ( 4991 PWs) bands (ev): -16.7779 -16.7779 -16.4078 -16.4077 -16.1644 -16.1643 -15.7742 -15.7742 -15.5747 -15.5747 -15.1612 -15.1612 -14.9580 -14.9580 -14.8571 -14.8570 -14.8100 -14.8099 -5.9264 -5.9263 -5.4535 -5.4532 -5.0664 -5.0661 -4.3374 -4.3369 -3.7359 -3.7343 -3.5030 -3.5013 -3.0502 -3.0487 -2.5978 -2.5967 -2.4034 -2.4016 -1.9044 -1.9018 -0.9989 -0.9980 -0.6320 -0.6279 -0.2831 -0.2796 -0.0517 -0.0443 0.0153 0.0195 0.7030 0.7058 0.8693 0.8761 1.2561 1.2645 1.4649 1.4680 1.8861 1.8946 1.9668 1.9747 2.0745 2.0807 2.3409 2.3440 2.4210 2.4264 2.5416 2.5456 2.6081 2.6104 2.6779 2.6858 9.6407 9.6412 10.6196 10.6200 11.2375 11.2384 11.6425 11.6437 12.0944 12.0950 12.8017 12.8026 13.1689 13.1695 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 0.2474-0.0000 ( 4983 PWs) bands (ev): -17.0688 -17.0688 -16.5016 -16.5016 -16.4351 -16.4351 -15.4334 -15.4334 -15.3867 -15.3866 -14.9950 -14.9949 -14.8561 -14.8560 -14.8315 -14.8314 -14.7769 -14.7767 -5.8965 -5.8965 -5.4583 -5.4580 -5.1868 -5.1866 -4.3140 -4.3130 -4.1050 -4.1044 -3.4404 -3.4400 -3.3080 -3.3065 -2.7200 -2.7191 -2.6514 -2.6508 -1.4262 -1.4255 -1.2707 -1.2690 -0.4257 -0.4245 -0.3248 -0.3247 0.0904 0.0924 0.6213 0.6270 0.9565 0.9566 1.1943 1.1946 1.4945 1.4980 1.6284 1.6357 1.7011 1.7030 1.8526 1.8570 2.0378 2.0462 2.1427 2.1449 2.2300 2.2344 2.2724 2.2753 2.5108 2.5120 2.5922 2.5938 9.5750 9.5750 9.9466 9.9468 10.3125 10.3127 11.2676 11.2676 12.3243 12.3261 12.7951 12.7961 13.0304 13.0313 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 0.2474 0.1733 ( 4973 PWs) bands (ev): -16.9977 -16.9977 -16.7776 -16.7775 -16.1187 -16.1186 -15.7008 -15.7007 -15.2049 -15.2048 -15.0060 -15.0059 -14.8608 -14.8607 -14.8374 -14.8373 -14.7814 -14.7813 -5.8556 -5.8554 -5.5890 -5.5887 -4.9876 -4.9867 -4.5506 -4.5487 -3.9249 -3.9213 -3.5970 -3.5926 -3.1755 -3.1708 -2.8770 -2.8736 -2.5330 -2.5306 -1.6754 -1.6738 -0.8923 -0.8904 -0.4017 -0.4007 -0.2657 -0.2595 0.1596 0.1637 0.3738 0.3780 0.7149 0.7169 1.3145 1.3193 1.5217 1.5258 1.5483 1.5538 1.7528 1.7632 1.8324 1.8359 1.9186 1.9220 2.1313 2.1351 2.2931 2.2974 2.4309 2.4376 2.5199 2.5233 2.6023 2.6104 9.5115 9.5121 9.7762 9.7773 10.5648 10.5654 11.5866 11.5867 12.2293 12.2308 12.5154 12.5163 12.9466 12.9488 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 0.4124-0.0000 ( 4990 PWs) bands (ev): -16.8408 -16.8408 -16.4177 -16.4176 -16.2485 -16.2485 -15.6655 -15.6655 -15.5132 -15.5132 -15.1538 -15.1537 -14.9269 -14.9268 -14.8702 -14.8700 -14.8187 -14.8185 -5.8779 -5.8778 -5.4835 -5.4832 -5.0401 -5.0399 -4.3401 -4.3392 -3.8991 -3.8980 -3.4451 -3.4437 -3.0969 -3.0940 -2.6779 -2.6761 -2.4630 -2.4603 -1.7090 -1.7082 -1.2402 -1.2380 -0.6624 -0.6604 -0.3431 -0.3383 0.2127 0.2160 0.3067 0.3123 0.6876 0.6893 0.9861 0.9903 1.2902 1.2935 1.5002 1.5049 1.7383 1.7432 1.9566 1.9575 2.1149 2.1205 2.2906 2.2942 2.3843 2.3891 2.4040 2.4082 2.6138 2.6147 2.6548 2.6593 9.7581 9.7586 10.3336 10.3341 10.9360 10.9363 11.8553 11.8567 12.1050 12.1060 12.6329 12.6351 13.0452 13.0465 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 0.4124 0.1733 ( 4994 PWs) bands (ev): -16.8053 -16.8053 -16.5473 -16.5473 -16.0932 -16.0931 -15.7880 -15.7878 -15.4417 -15.4416 -15.1566 -15.1566 -14.9287 -14.9286 -14.8723 -14.8721 -14.8224 -14.8223 -5.8491 -5.8489 -5.5073 -5.5069 -5.0520 -5.0518 -4.3677 -4.3671 -3.8362 -3.8344 -3.5145 -3.5127 -3.0697 -3.0677 -2.6873 -2.6853 -2.4186 -2.4162 -1.7805 -1.7786 -1.1217 -1.1190 -0.6539 -0.6475 -0.2827 -0.2787 0.0084 0.0120 0.2204 0.2269 0.6542 0.6576 1.1798 1.1865 1.3582 1.3638 1.4983 1.5040 1.7699 1.7728 1.9810 1.9837 2.0736 2.0789 2.1314 2.1370 2.3445 2.3501 2.4897 2.4957 2.5970 2.5994 2.6879 2.6959 9.6987 9.6993 10.2886 10.2893 11.1263 11.1272 11.7755 11.7772 12.3016 12.3022 12.6003 12.6011 12.9603 12.9608 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 0.5774-0.0000 ( 4999 PWs) bands (ev): -16.6906 -16.6906 -16.3896 -16.3896 -16.1155 -16.1155 -15.8210 -15.8210 -15.6159 -15.6159 -15.2214 -15.2214 -14.9576 -14.9576 -14.8659 -14.8658 -14.8524 -14.8524 -5.8799 -5.8798 -5.4789 -5.4788 -4.9876 -4.9875 -4.3569 -4.3567 -3.7424 -3.7414 -3.4913 -3.4904 -3.0334 -3.0318 -2.6219 -2.6215 -2.3187 -2.3164 -1.8728 -1.8717 -1.0357 -1.0307 -0.9688 -0.9676 -0.2469 -0.2460 -0.0038 -0.0032 0.3109 0.3178 0.5388 0.5430 0.9346 0.9368 1.2681 1.2713 1.3249 1.3275 1.7174 1.7192 2.1177 2.1180 2.1630 2.1637 2.4048 2.4083 2.4109 2.4152 2.5437 2.5479 2.5534 2.5544 2.6648 2.6696 9.8443 9.8446 10.6118 10.6119 11.3367 11.3374 11.5731 11.5742 12.0799 12.0802 12.6993 12.7005 13.6811 13.6818 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 0.5774 0.1733 ( 5003 PWs) bands (ev): -16.6904 -16.6903 -16.3554 -16.3554 -16.1876 -16.1876 -15.7480 -15.7479 -15.6526 -15.6525 -15.2196 -15.2196 -14.9547 -14.9546 -14.8683 -14.8682 -14.8532 -14.8532 -5.8742 -5.8741 -5.4378 -5.4375 -5.1036 -5.1032 -4.2685 -4.2677 -3.7653 -3.7641 -3.4790 -3.4782 -3.0293 -3.0278 -2.5585 -2.5563 -2.4168 -2.4136 -1.8050 -1.8027 -1.1229 -1.1180 -0.9022 -0.8960 -0.3354 -0.3292 -0.0937 -0.0891 0.1531 0.1568 0.8195 0.8227 1.0329 1.0382 1.2649 1.2689 1.4594 1.4652 1.7499 1.7538 1.9792 1.9856 2.0949 2.0979 2.3197 2.3325 2.4059 2.4137 2.5326 2.5381 2.5929 2.5951 2.6693 2.6761 9.7863 9.7866 10.7110 10.7113 11.3042 11.3050 11.6243 11.6252 12.0371 12.0376 12.7843 12.7850 13.5464 13.5469 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 0.4949-0.0000 ( 4999 PWs) bands (ev): -16.6206 -16.6206 -16.4200 -16.4200 -16.1260 -16.1260 -15.8487 -15.8487 -15.5018 -15.5018 -15.3168 -15.3168 -14.9286 -14.9286 -14.9140 -14.9140 -14.8759 -14.8758 -5.7461 -5.7460 -5.5745 -5.5743 -4.9863 -4.9863 -4.3014 -4.3010 -3.7532 -3.7519 -3.5598 -3.5590 -2.9740 -2.9708 -2.7489 -2.7460 -2.2636 -2.2623 -1.7870 -1.7870 -1.2198 -1.2166 -1.0019 -0.9975 -0.1715 -0.1685 0.0107 0.0146 0.4514 0.4526 0.4589 0.4630 1.0478 1.0500 1.1510 1.1515 1.5731 1.5749 1.7976 1.7996 1.8228 1.8230 2.2322 2.2332 2.2929 2.2941 2.3970 2.4018 2.5060 2.5066 2.6196 2.6253 2.6372 2.6382 10.0827 10.0828 10.3872 10.3873 11.4309 11.4315 11.5270 11.5279 12.2721 12.2725 12.5359 12.5364 13.5400 13.5400 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 0.4949 0.1733 ( 5004 PWs) bands (ev): -16.6156 -16.6156 -16.4128 -16.4127 -16.1710 -16.1709 -15.7752 -15.7751 -15.5615 -15.5614 -15.3035 -15.3034 -14.9265 -14.9264 -14.9128 -14.9127 -14.8736 -14.8734 -5.7954 -5.7953 -5.4473 -5.4469 -5.1323 -5.1318 -4.1883 -4.1870 -3.8584 -3.8563 -3.4828 -3.4814 -3.0188 -3.0167 -2.6169 -2.6133 -2.3929 -2.3893 -1.6214 -1.6181 -1.3255 -1.3233 -1.0116 -1.0057 -0.3959 -0.3895 -0.0852 -0.0818 0.2640 0.2656 1.0004 1.0049 1.2075 1.2128 1.3062 1.3093 1.4808 1.4862 1.6654 1.6699 1.8003 1.8034 2.1880 2.1924 2.3008 2.3026 2.3388 2.3453 2.4409 2.4486 2.5828 2.5841 2.6759 2.6812 9.9501 9.9504 10.5949 10.5955 11.2591 11.2603 11.6968 11.6980 12.2394 12.2406 12.5698 12.5706 13.5078 13.5080 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 0.1650-0.1733 ( 4965 PWs) bands (ev): -17.1255 -17.1254 -16.8986 -16.8985 -16.1756 -16.1755 -15.6470 -15.6469 -15.0626 -15.0625 -14.8923 -14.8922 -14.8113 -14.8112 -14.7813 -14.7812 -14.7525 -14.7524 -5.8809 -5.8808 -5.6492 -5.6490 -4.9856 -4.9843 -4.6021 -4.5995 -4.0105 -4.0053 -3.7308 -3.7248 -3.2010 -3.1946 -2.9130 -2.9086 -2.6671 -2.6645 -1.5628 -1.5613 -0.6433 -0.6412 -0.3873 -0.3828 -0.1835 -0.1748 0.1153 0.1185 0.4117 0.4195 0.9847 0.9889 1.4171 1.4217 1.4642 1.4685 1.6310 1.6364 1.7476 1.7569 1.8050 1.8130 1.9776 1.9848 2.0650 2.0689 2.2055 2.2063 2.3544 2.3561 2.4647 2.4696 2.5155 2.5217 9.3579 9.3587 9.4944 9.4957 10.1965 10.1970 11.0529 11.0530 11.9993 11.9996 12.6973 12.6992 13.0067 13.0088 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 0.3299-0.1733 ( 4979 PWs) bands (ev): -16.9373 -16.9373 -16.7337 -16.7337 -16.0675 -16.0674 -15.7500 -15.7499 -15.3014 -15.3012 -15.0302 -15.0301 -14.9002 -14.9000 -14.8384 -14.8383 -14.7782 -14.7780 -5.9121 -5.9118 -5.5061 -5.5055 -5.0018 -5.0010 -4.5243 -4.5229 -3.8831 -3.8801 -3.5191 -3.5153 -3.1915 -3.1862 -2.7889 -2.7847 -2.5222 -2.5203 -1.6874 -1.6853 -1.0213 -1.0190 -0.5258 -0.5210 -0.1889 -0.1853 0.1893 0.1947 0.3965 0.4043 0.5353 0.5371 1.2128 1.2183 1.4740 1.4776 1.5497 1.5568 1.7356 1.7436 1.7864 1.7912 2.0367 2.0384 2.1867 2.1872 2.3764 2.3785 2.4765 2.4800 2.5039 2.5047 2.6297 2.6344 9.5062 9.5071 9.9823 9.9835 10.7068 10.7073 11.8218 11.8219 12.1943 12.1958 12.5123 12.5148 12.7794 12.7820 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 0.4949-0.1733 ( 4991 PWs) bands (ev): -16.7622 -16.7622 -16.4793 -16.4793 -16.0509 -16.0509 -15.8139 -15.8139 -15.6116 -15.6115 -15.1453 -15.1452 -14.9540 -14.9539 -14.8579 -14.8578 -14.8099 -14.8099 -5.9455 -5.9454 -5.4295 -5.4292 -5.0673 -5.0670 -4.3518 -4.3514 -3.7347 -3.7337 -3.4564 -3.4545 -3.0797 -3.0774 -2.5355 -2.5350 -2.4928 -2.4908 -1.8440 -1.8418 -1.0902 -1.0882 -0.6689 -0.6655 -0.2549 -0.2511 -0.0699 -0.0636 0.1368 0.1403 0.6162 0.6171 0.9369 0.9422 1.2829 1.2869 1.4679 1.4710 1.8059 1.8144 1.9496 1.9544 2.0587 2.0622 2.3951 2.3984 2.4866 2.4895 2.5414 2.5447 2.5853 2.5875 2.6525 2.6553 9.6414 9.6419 10.5952 10.5958 11.2757 11.2760 11.6648 11.6654 12.0174 12.0177 12.7857 12.7868 13.2459 13.2463 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 0.4124-0.1733 ( 4994 PWs) bands (ev): -16.7911 -16.7910 -16.5837 -16.5837 -16.0285 -16.0284 -15.8244 -15.8243 -15.4655 -15.4654 -15.1407 -15.1406 -14.9249 -14.9248 -14.8756 -14.8755 -14.8210 -14.8209 -5.8720 -5.8719 -5.4779 -5.4775 -5.0547 -5.0543 -4.3794 -4.3790 -3.8383 -3.8369 -3.4781 -3.4762 -3.1017 -3.0989 -2.6411 -2.6386 -2.4648 -2.4629 -1.7296 -1.7280 -1.1920 -1.1896 -0.6752 -0.6714 -0.3207 -0.3181 0.0961 0.0998 0.2347 0.2375 0.6619 0.6634 1.1729 1.1785 1.3548 1.3576 1.5822 1.5883 1.6977 1.7023 1.8578 1.8624 2.0789 2.0812 2.2273 2.2347 2.3766 2.3820 2.4754 2.4831 2.5965 2.5981 2.6728 2.6789 9.7001 9.7007 10.2772 10.2780 11.1368 11.1374 11.7843 11.7857 12.2348 12.2354 12.6457 12.6479 12.9937 12.9945 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 5.9550 ev ! total energy = -330.86271728 Ry Harris-Foulkes estimate = -330.86271729 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.02806431 Ry hartree contribution = 103.15325819 Ry xc contribution = -85.87676553 Ry ewald contribution = -221.11114564 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file B2O3.save init_run : 4.48s CPU 2.35s WALL ( 1 calls) electrons : 180.74s CPU 97.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 2.04s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 160.35s CPU 86.63s WALL ( 17 calls) sum_band : 19.18s CPU 10.14s WALL ( 17 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.23s CPU 0.12s WALL ( 18 calls) newd : 0.75s CPU 0.38s WALL ( 18 calls) mix_rho : 0.14s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.21s WALL ( 700 calls) cegterg : 157.55s CPU 85.18s WALL ( 340 calls) Called by sum_band: sum_band:bec : 1.59s CPU 0.82s WALL ( 340 calls) addusdens : 0.48s CPU 0.25s WALL ( 17 calls) Called by *egterg: h_psi : 88.14s CPU 47.40s WALL ( 1271 calls) s_psi : 7.13s CPU 3.69s WALL ( 1271 calls) g_psi : 0.14s CPU 0.10s WALL ( 911 calls) cdiaghg : 44.27s CPU 24.53s WALL ( 1251 calls) cegterg:over : 8.66s CPU 4.51s WALL ( 911 calls) cegterg:upda : 5.41s CPU 2.83s WALL ( 911 calls) cegterg:last : 2.00s CPU 1.20s WALL ( 360 calls) cdiaghg:chol : 2.52s CPU 1.42s WALL ( 1251 calls) cdiaghg:inve : 1.63s CPU 0.92s WALL ( 1251 calls) cdiaghg:para : 3.10s CPU 1.74s WALL ( 2502 calls) Called by h_psi: h_psi:vloc : 70.45s CPU 38.26s WALL ( 1271 calls) h_psi:vnl : 17.36s CPU 8.97s WALL ( 1271 calls) add_vuspsi : 8.81s CPU 4.51s WALL ( 1271 calls) General routines calbec : 11.50s CPU 5.98s WALL ( 1611 calls) fft : 0.44s CPU 0.24s WALL ( 542 calls) ffts : 0.08s CPU 0.04s WALL ( 140 calls) fftw : 77.18s CPU 41.97s WALL ( 401804 calls) interpolate : 0.16s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 38.57s CPU 20.90s WALL ( 402486 calls) PWSCF : 3m 7.79s CPU 1m43.31s WALL This run was terminated on: 1:52:11 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=