Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 3 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 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 45 25 7 1801 784 129 Max 46 26 8 1804 802 134 Sum 1627 931 283 64867 28599 4751 bravais-lattice index = 14 lattice parameter (alat) = 8.5085 a.u. unit-cell volume = 658.4888 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.508490 celldm(2)= 1.000000 celldm(3)= 1.234870 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500555 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500555 0.865705 0.000000 ) a(3) = ( 0.000000 0.000000 1.234870 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.578205 -0.000000 ) b(2) = ( 0.000000 1.155128 -0.000000 ) b(3) = ( 0.000000 0.000000 0.809802 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.6174349 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1619604), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3239208), wk = 0.0081633 k( 4) = ( 0.0000000 0.1650183 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1650183 0.1619604), wk = 0.0163265 k( 6) = ( 0.0000000 0.1650183 0.3239208), wk = 0.0163265 k( 7) = ( 0.0000000 0.3300366 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.3300366 0.1619604), wk = 0.0163265 k( 9) = ( 0.0000000 0.3300366 0.3239208), wk = 0.0163265 k( 10) = ( 0.0000000 0.4950549 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4950549 0.1619604), wk = 0.0163265 k( 12) = ( 0.0000000 0.4950549 0.3239208), wk = 0.0163265 k( 13) = ( 0.1428571 0.0826007 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0826007 0.1619604), wk = 0.0163265 k( 15) = ( 0.1428571 0.0826007 0.3239208), wk = 0.0163265 k( 16) = ( 0.1428571 0.2476190 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.2476190 0.1619604), wk = 0.0163265 k( 18) = ( 0.1428571 0.2476190 0.3239208), wk = 0.0163265 k( 19) = ( 0.1428571 0.4126374 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.4126374 0.1619604), wk = 0.0163265 k( 21) = ( 0.1428571 0.4126374 0.3239208), wk = 0.0163265 k( 22) = ( 0.1428571 0.5776557 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.5776557 0.1619604), wk = 0.0163265 k( 24) = ( 0.1428571 0.5776557 0.3239208), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4124542 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4124542 0.1619604), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4124542 0.3239208), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2474359 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2474359 0.1619604), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2474359 0.3239208), wk = 0.0163265 k( 31) = ( 0.1428571 -0.0824176 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.0824176 0.1619604), wk = 0.0163265 k( 33) = ( 0.1428571 -0.0824176 0.3239208), wk = 0.0163265 k( 34) = ( 0.2857143 0.1652015 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.1652015 0.1619604), wk = 0.0163265 k( 36) = ( 0.2857143 0.1652015 0.3239208), wk = 0.0163265 k( 37) = ( 0.2857143 0.3302198 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.3302198 0.1619604), wk = 0.0163265 k( 39) = ( 0.2857143 0.3302198 0.3239208), wk = 0.0163265 k( 40) = ( 0.2857143 0.4952381 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.4952381 0.1619604), wk = 0.0163265 k( 42) = ( 0.2857143 0.4952381 0.3239208), wk = 0.0163265 k( 43) = ( 0.2857143 0.6602564 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.6602564 0.1619604), wk = 0.0163265 k( 45) = ( 0.2857143 0.6602564 0.3239208), wk = 0.0163265 k( 46) = ( 0.2857143 -0.3298535 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.3298535 0.1619604), wk = 0.0163265 k( 48) = ( 0.2857143 -0.3298535 0.3239208), wk = 0.0163265 k( 49) = ( 0.2857143 -0.1648352 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.1648352 0.1619604), wk = 0.0163265 k( 51) = ( 0.2857143 -0.1648352 0.3239208), wk = 0.0163265 k( 52) = ( 0.2857143 0.0001832 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 0.0001832 0.1619604), wk = 0.0163265 k( 54) = ( 0.2857143 0.0001832 0.3239208), wk = 0.0163265 k( 55) = ( 0.4285714 0.2478022 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.2478022 0.1619604), wk = 0.0163265 k( 57) = ( 0.4285714 0.2478022 0.3239208), wk = 0.0163265 k( 58) = ( 0.4285714 0.4128205 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.4128205 0.1619604), wk = 0.0163265 k( 60) = ( 0.4285714 0.4128205 0.3239208), wk = 0.0163265 k( 61) = ( 0.4285714 0.5778388 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.5778388 0.1619604), wk = 0.0163265 k( 63) = ( 0.4285714 0.5778388 0.3239208), wk = 0.0163265 k( 64) = ( 0.4285714 0.7428571 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.7428571 0.1619604), wk = 0.0163265 k( 66) = ( 0.4285714 0.7428571 0.3239208), wk = 0.0163265 k( 67) = ( 0.4285714 -0.2472527 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.2472527 0.1619604), wk = 0.0163265 k( 69) = ( 0.4285714 -0.2472527 0.3239208), wk = 0.0163265 k( 70) = ( 0.4285714 -0.0822344 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.0822344 0.1619604), wk = 0.0163265 k( 72) = ( 0.4285714 -0.0822344 0.3239208), wk = 0.0163265 k( 73) = ( 0.4285714 0.0827839 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 0.0827839 0.1619604), wk = 0.0163265 k( 75) = ( 0.4285714 0.0827839 0.3239208), wk = 0.0163265 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0163265 k( 13) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0163265 k( 15) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0163265 k( 16) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 18) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 19) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 34) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0163265 k( 36) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0163265 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0163265 k( 55) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 -0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 -0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0163265 Dense grid: 64867 G-vectors FFT dimensions: ( 50, 50, 64) Smooth grid: 28599 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 214, 40) NL pseudopotentials 0.12 Mb ( 107, 72) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1804) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 214, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 72, 2, 40) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.99992, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.3 secs total energy = -138.41277923 Ry Harris-Foulkes estimate = -139.03967773 Ry estimated scf accuracy < 0.89749672 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.9 total cpu time spent up to now is 22.8 secs total energy = -138.70891431 Ry Harris-Foulkes estimate = -139.16212794 Ry estimated scf accuracy < 0.97615806 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 1.1 total cpu time spent up to now is 29.0 secs total energy = -138.69434199 Ry Harris-Foulkes estimate = -138.78666892 Ry estimated scf accuracy < 0.14255422 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 4.0 total cpu time spent up to now is 41.7 secs total energy = -138.86586911 Ry Harris-Foulkes estimate = -139.00028475 Ry estimated scf accuracy < 0.39211486 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 47.6 secs total energy = -138.84688343 Ry Harris-Foulkes estimate = -138.88172971 Ry estimated scf accuracy < 0.12065253 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 3.3 total cpu time spent up to now is 57.2 secs total energy = -138.88940975 Ry Harris-Foulkes estimate = -138.88941797 Ry estimated scf accuracy < 0.00009393 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.94E-07, avg # of iterations = 9.5 total cpu time spent up to now is 71.7 secs total energy = -138.88957572 Ry Harris-Foulkes estimate = -138.88960381 Ry estimated scf accuracy < 0.00012842 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.94E-07, avg # of iterations = 3.5 total cpu time spent up to now is 78.9 secs total energy = -138.88955670 Ry Harris-Foulkes estimate = -138.88957824 Ry estimated scf accuracy < 0.00006595 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.4 total cpu time spent up to now is 86.6 secs total energy = -138.88956512 Ry Harris-Foulkes estimate = -138.88956618 Ry estimated scf accuracy < 0.00000546 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.2 total cpu time spent up to now is 95.9 secs total energy = -138.88956605 Ry Harris-Foulkes estimate = -138.88956651 Ry estimated scf accuracy < 0.00000113 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.5 total cpu time spent up to now is 105.0 secs total energy = -138.88956647 Ry Harris-Foulkes estimate = -138.88956649 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.1 total cpu time spent up to now is 113.5 secs total energy = -138.88956650 Ry Harris-Foulkes estimate = -138.88956660 Ry estimated scf accuracy < 0.00000057 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 119.6 secs total energy = -138.88956639 Ry Harris-Foulkes estimate = -138.88956651 Ry estimated scf accuracy < 0.00000035 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.4 total cpu time spent up to now is 126.9 secs total energy = -138.88956642 Ry Harris-Foulkes estimate = -138.88956643 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 4.0 total cpu time spent up to now is 137.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3575 PWs) bands (ev): -19.5242 -19.5242 -18.6171 -18.6171 -17.6923 -17.6923 -17.1020 -17.1020 -8.2907 -8.2907 -6.6889 -6.6889 -6.4908 -6.4908 -6.2278 -6.2278 -5.6492 -5.6492 -4.4858 -4.4858 -3.3307 -3.3307 -2.4184 -2.4184 -2.2385 -2.2385 -2.1718 -2.1718 -1.9877 -1.9877 -1.7798 -1.7798 2.3363 2.3363 5.9320 5.9320 7.7499 7.7500 8.5554 8.5554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1620 ( 3595 PWs) bands (ev): -19.4617 -19.4617 -18.7538 -18.7538 -17.5854 -17.5854 -17.1338 -17.1338 -8.2062 -8.2052 -7.0218 -7.0148 -6.4976 -6.4871 -6.2650 -6.2626 -5.2793 -5.2749 -4.4301 -4.4285 -3.2969 -3.2948 -2.3739 -2.3586 -2.2712 -2.2675 -2.2584 -2.2526 -2.0736 -2.0699 -1.9500 -1.9397 2.7159 2.7160 5.5254 5.5255 7.7827 7.7834 8.4167 8.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3239 ( 3635 PWs) bands (ev): -19.2844 -19.2844 -19.0256 -19.0255 -17.3922 -17.3922 -17.2312 -17.2312 -7.9519 -7.9500 -7.5386 -7.5351 -6.4364 -6.4299 -6.3485 -6.3442 -4.7439 -4.7393 -4.4338 -4.4301 -3.0910 -3.0884 -2.6182 -2.6164 -2.4037 -2.3845 -2.3837 -2.3653 -2.1554 -2.1400 -2.0127 -1.9981 3.6002 3.6002 4.6269 4.6270 7.9016 7.9037 8.1376 8.1416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3578 PWs) bands (ev): -19.4494 -19.4494 -18.5643 -18.5643 -17.7832 -17.7832 -17.1908 -17.1908 -8.2068 -8.2060 -6.7732 -6.7692 -6.4762 -6.4759 -6.3509 -6.3484 -5.5931 -5.5836 -4.2810 -4.2774 -3.3245 -3.3225 -2.5961 -2.5941 -2.3224 -2.3214 -2.1119 -2.1089 -1.9119 -1.9055 -1.8294 -1.8265 2.8048 2.8049 5.9492 5.9503 7.6251 7.6263 8.2915 8.2935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1620 ( 3580 PWs) bands (ev): -19.3890 -19.3890 -18.7017 -18.7017 -17.6739 -17.6739 -17.2234 -17.2234 -8.1286 -8.1275 -7.0703 -7.0651 -6.4732 -6.4636 -6.3256 -6.3209 -5.3063 -5.2990 -4.2628 -4.2599 -3.3142 -3.3117 -2.6709 -2.6663 -2.3493 -2.3448 -2.1247 -2.1162 -2.0022 -1.9951 -1.8299 -1.8234 3.0971 3.0972 5.5576 5.5584 7.6485 7.6495 8.2039 8.2072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3239 ( 3572 PWs) bands (ev): -19.2179 -19.2179 -18.9675 -18.9675 -17.4816 -17.4816 -17.3216 -17.3216 -7.8967 -7.8949 -7.5257 -7.5227 -6.4269 -6.4204 -6.3652 -6.3602 -4.7916 -4.7869 -4.3858 -4.3835 -3.1781 -3.1741 -2.9053 -2.8986 -2.3687 -2.3579 -2.2735 -2.2616 -1.9773 -1.9651 -1.8698 -1.8589 3.8251 3.8253 4.7267 4.7270 7.7443 7.7460 7.9610 7.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3300-0.0000 ( 3598 PWs) bands (ev): -19.2382 -19.2382 -18.4261 -18.4260 -18.0252 -18.0252 -17.4125 -17.4125 -8.0015 -7.9997 -7.0759 -7.0708 -6.5502 -6.5492 -6.2304 -6.2300 -5.5592 -5.5507 -3.9435 -3.9388 -3.3937 -3.3877 -2.8836 -2.8794 -2.2143 -2.2094 -2.0625 -2.0602 -2.0057 -2.0006 -1.7473 -1.7440 3.8874 3.8875 5.9345 5.9362 7.2019 7.2054 7.7642 7.7655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3300 0.1620 ( 3589 PWs) bands (ev): -19.1850 -19.1850 -18.5709 -18.5709 -17.9011 -17.9011 -17.4481 -17.4481 -7.9435 -7.9419 -7.2376 -7.2341 -6.4884 -6.4853 -6.2657 -6.2640 -5.3642 -5.3573 -4.0686 -4.0663 -3.3586 -3.3551 -2.9134 -2.9101 -2.2493 -2.2446 -2.0764 -2.0697 -1.9519 -1.9453 -1.7437 -1.7399 4.0317 4.0320 5.6107 5.6118 7.3249 7.3276 7.7298 7.7316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3300 0.3239 ( 3571 PWs) bands (ev): -19.0347 -19.0347 -18.8143 -18.8143 -17.7103 -17.7103 -17.5511 -17.5511 -7.7768 -7.7756 -7.5239 -7.5224 -6.4046 -6.4014 -6.3315 -6.3288 -4.9272 -4.9229 -4.4428 -4.4413 -3.2020 -3.1990 -3.0219 -3.0181 -2.2574 -2.2497 -2.1799 -2.1711 -1.8304 -1.8228 -1.7545 -1.7480 4.4322 4.4328 5.0047 5.0054 7.4603 7.4624 7.6279 7.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4951-0.0000 ( 3598 PWs) bands (ev): -18.9521 -18.9521 -18.4266 -18.4266 -18.1607 -18.1607 -17.6515 -17.6515 -7.7438 -7.7410 -7.4172 -7.4130 -6.6552 -6.6550 -5.9265 -5.9261 -5.5515 -5.5482 -4.2290 -4.2286 -3.1140 -3.1081 -2.7963 -2.7912 -2.2825 -2.2775 -2.0895 -2.0841 -2.0272 -2.0244 -1.6636 -1.6614 5.0402 5.0409 5.7751 5.7761 6.6626 6.6651 7.5113 7.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4951 0.1620 ( 3580 PWs) bands (ev): -18.9140 -18.9140 -18.5108 -18.5108 -18.0809 -18.0809 -17.6909 -17.6909 -7.7245 -7.7221 -7.4687 -7.4657 -6.5767 -6.5753 -6.0280 -6.0264 -5.3869 -5.3842 -4.3571 -4.3562 -3.0822 -3.0773 -2.8140 -2.8103 -2.2656 -2.2608 -2.1347 -2.1303 -1.9534 -1.9517 -1.6766 -1.6753 5.0558 5.0566 5.5866 5.5879 6.8820 6.8844 7.4611 7.4634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4951 0.3239 ( 3593 PWs) bands (ev): -18.8089 -18.8089 -18.6622 -18.6622 -17.9382 -17.9382 -17.7965 -17.7965 -7.6649 -7.6639 -7.5712 -7.5702 -6.4018 -6.3998 -6.2071 -6.2052 -5.0493 -5.0469 -4.6711 -4.6692 -2.9930 -2.9902 -2.8840 -2.8827 -2.2317 -2.2265 -2.1870 -2.1816 -1.8338 -1.8331 -1.7299 -1.7296 5.1309 5.1320 5.3120 5.3134 7.1758 7.1775 7.3355 7.3368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0826-0.0000 ( 3578 PWs) bands (ev): -19.4494 -19.4494 -18.5643 -18.5643 -17.7832 -17.7832 -17.1908 -17.1908 -8.2068 -8.2060 -6.7732 -6.7693 -6.4762 -6.4759 -6.3509 -6.3484 -5.5931 -5.5836 -4.2810 -4.2774 -3.3246 -3.3225 -2.5961 -2.5941 -2.3224 -2.3214 -2.1119 -2.1089 -1.9120 -1.9055 -1.8294 -1.8264 2.8048 2.8048 5.9492 5.9503 7.6251 7.6263 8.2916 8.2935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0826 0.1620 ( 3580 PWs) bands (ev): -19.3890 -19.3890 -18.7017 -18.7017 -17.6739 -17.6739 -17.2234 -17.2234 -8.1286 -8.1275 -7.0703 -7.0651 -6.4732 -6.4636 -6.3256 -6.3209 -5.3063 -5.2990 -4.2628 -4.2599 -3.3142 -3.3117 -2.6709 -2.6663 -2.3493 -2.3448 -2.1247 -2.1162 -2.0022 -1.9952 -1.8299 -1.8234 3.0971 3.0972 5.5576 5.5584 7.6485 7.6495 8.2039 8.2072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0826 0.3239 ( 3572 PWs) bands (ev): -19.2179 -19.2179 -18.9675 -18.9675 -17.4816 -17.4816 -17.3216 -17.3216 -7.8967 -7.8949 -7.5257 -7.5227 -6.4269 -6.4204 -6.3652 -6.3602 -4.7916 -4.7869 -4.3858 -4.3835 -3.1781 -3.1741 -2.9053 -2.8986 -2.3687 -2.3579 -2.2735 -2.2616 -1.9773 -1.9651 -1.8698 -1.8589 3.8251 3.8253 4.7267 4.7270 7.7443 7.7460 7.9610 7.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.0000 ( 3591 PWs) bands (ev): -19.2939 -19.2939 -18.4684 -18.4684 -17.9671 -17.9671 -17.3462 -17.3462 -7.8830 -7.8815 -7.1460 -7.1398 -6.5988 -6.5985 -6.3574 -6.3573 -5.5317 -5.5202 -3.8966 -3.8883 -3.4058 -3.4005 -2.7043 -2.6974 -2.2319 -2.2226 -2.1476 -2.1392 -1.9018 -1.8972 -1.8861 -1.8789 3.6017 3.6018 5.8545 5.8554 7.2351 7.2364 7.8289 7.8299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.1620 ( 3589 PWs) bands (ev): -19.2392 -19.2392 -18.6088 -18.6088 -17.8478 -17.8478 -17.3826 -17.3826 -7.8369 -7.8352 -7.2567 -7.2515 -6.5798 -6.5795 -6.3951 -6.3936 -5.3299 -5.3206 -4.0109 -4.0069 -3.3652 -3.3609 -2.7918 -2.7825 -2.2363 -2.2281 -2.0554 -2.0439 -1.9910 -1.9806 -1.8415 -1.8394 3.7659 3.7661 5.5012 5.5016 7.3492 7.3508 7.8071 7.8087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.3239 ( 3585 PWs) bands (ev): -19.0842 -19.0842 -18.8569 -18.8569 -17.6531 -17.6531 -17.4887 -17.4887 -7.6995 -7.6972 -7.4861 -7.4827 -6.5282 -6.5280 -6.4609 -6.4599 -4.8841 -4.8780 -4.3889 -4.3859 -3.1780 -3.1702 -2.9593 -2.9488 -2.2338 -2.2236 -2.1444 -2.1335 -1.9042 -1.8937 -1.8275 -1.8186 4.2142 4.2148 4.8423 4.8429 7.4661 7.4682 7.6702 7.6727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4126-0.0000 ( 3589 PWs) bands (ev): -19.0281 -19.0281 -18.3346 -18.3346 -18.2335 -18.2335 -17.5779 -17.5779 -7.5810 -7.5782 -7.5219 -7.5216 -6.7579 -6.7574 -5.9748 -5.9747 -5.5354 -5.5250 -3.9988 -3.9967 -3.4509 -3.4395 -2.5999 -2.5952 -2.2973 -2.2878 -2.0754 -2.0640 -1.9936 -1.9920 -1.7398 -1.7292 4.7524 4.7529 5.7669 5.7679 6.6393 6.6414 7.5149 7.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4126 0.1620 ( 3582 PWs) bands (ev): -18.9854 -18.9854 -18.4946 -18.4945 -18.0800 -18.0800 -17.6196 -17.6196 -7.5922 -7.5897 -7.5450 -7.5429 -6.6725 -6.6719 -6.0775 -6.0758 -5.3735 -5.3655 -4.2011 -4.1979 -3.3191 -3.3076 -2.6755 -2.6684 -2.2267 -2.2162 -2.0944 -2.0833 -1.9776 -1.9710 -1.7542 -1.7427 4.7941 4.7949 5.5337 5.5353 6.9002 6.9030 7.4144 7.4150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4126 0.3239 ( 3584 PWs) bands (ev): -18.8658 -18.8658 -18.6922 -18.6921 -17.8962 -17.8962 -17.7341 -17.7341 -7.6017 -7.5995 -7.5821 -7.5795 -6.4824 -6.4806 -6.2697 -6.2674 -5.0218 -5.0163 -4.5982 -4.5944 -3.0835 -3.0718 -2.8508 -2.8403 -2.1447 -2.1377 -2.1195 -2.1113 -1.9085 -1.9024 -1.8079 -1.7975 4.9310 4.9328 5.1877 5.1898 7.2236 7.2266 7.3424 7.3433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5777-0.0000 ( 3596 PWs) bands (ev): -18.8288 -18.8288 -18.5173 -18.5173 -18.1187 -18.1187 -17.7463 -17.7463 -7.9211 -7.9175 -7.2228 -7.2197 -6.7796 -6.7784 -5.6974 -5.6952 -5.4506 -5.4451 -4.4208 -4.4191 -3.2636 -3.2535 -2.7210 -2.7134 -2.3016 -2.3005 -2.0471 -2.0435 -2.0384 -2.0353 -1.6126 -1.6014 5.4607 5.4620 5.7720 5.7741 6.4401 6.4417 7.3771 7.3786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5777 0.1620 ( 3585 PWs) bands (ev): -18.7996 -18.7996 -18.5472 -18.5471 -18.0859 -18.0859 -17.7844 -17.7844 -7.8817 -7.8783 -7.3892 -7.3878 -6.5703 -6.5684 -5.7876 -5.7842 -5.3478 -5.3435 -4.5323 -4.5312 -3.2089 -3.1982 -2.7880 -2.7793 -2.2530 -2.2486 -2.1001 -2.0938 -1.9591 -1.9558 -1.6373 -1.6264 5.4280 5.4288 5.6559 5.6573 6.6479 6.6490 7.3320 7.3327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5777 0.3239 ( 3571 PWs) bands (ev): -18.7224 -18.7224 -18.6258 -18.6258 -17.9970 -17.9970 -17.8817 -17.8817 -7.7733 -7.7707 -7.6079 -7.6063 -6.2560 -6.2523 -5.9865 -5.9826 -5.1070 -5.1042 -4.8007 -4.7990 -3.0804 -3.0690 -2.9272 -2.9163 -2.1856 -2.1796 -2.1367 -2.1299 -1.8424 -1.8355 -1.7173 -1.7078 5.4117 5.4125 5.5016 5.5026 6.9418 6.9428 7.1532 7.1543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.0000 ( 3589 PWs) bands (ev): -19.0847 -19.0847 -18.3318 -18.3318 -18.1546 -18.1546 -17.5890 -17.5890 -8.2016 -8.1994 -6.9801 -6.9779 -6.5519 -6.5493 -5.8359 -5.8349 -5.4985 -5.4982 -4.2065 -4.2052 -3.3141 -3.3078 -3.2398 -3.2318 -2.2271 -2.2128 -2.0232 -2.0084 -1.9214 -1.9183 -1.6256 -1.6176 4.6038 4.6039 6.0608 6.0644 7.1091 7.1148 7.6003 7.6020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.1620 ( 3586 PWs) bands (ev): -19.0366 -19.0366 -18.4863 -18.4863 -18.0203 -18.0203 -17.6212 -17.6212 -8.1291 -8.1271 -7.2547 -7.2539 -6.3216 -6.3175 -5.8795 -5.8767 -5.3777 -5.3768 -4.3174 -4.3147 -3.3355 -3.3309 -3.2064 -3.1994 -2.2155 -2.2056 -2.0689 -2.0603 -1.8682 -1.8618 -1.6318 -1.6241 4.7043 4.7044 5.8532 5.8559 7.1513 7.1553 7.5137 7.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4125 0.3239 ( 3584 PWs) bands (ev): -18.9016 -18.9016 -18.7056 -18.7056 -17.8514 -17.8514 -17.7129 -17.7129 -7.9265 -7.9248 -7.6237 -7.6227 -6.1011 -6.0962 -5.9723 -5.9682 -5.0429 -5.0406 -4.6325 -4.6293 -3.2889 -3.2830 -3.2194 -3.2124 -2.1970 -2.1932 -2.1346 -2.1298 -1.7690 -1.7613 -1.6713 -1.6638 4.9937 4.9942 5.4196 5.4209 7.2480 7.2507 7.3727 7.3752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.0000 ( 3589 PWs) bands (ev): -19.3343 -19.3343 -18.4553 -18.4553 -17.9285 -17.9285 -17.3388 -17.3388 -8.3819 -8.3809 -6.7504 -6.7493 -6.2765 -6.2714 -6.1069 -6.1053 -5.6006 -5.5938 -4.1715 -4.1682 -3.6127 -3.6081 -3.0852 -3.0825 -2.3034 -2.2973 -1.9588 -1.9546 -1.8092 -1.8022 -1.7253 -1.7229 3.4966 3.4968 6.2701 6.2728 7.3882 7.3916 7.9123 7.9143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.1620 ( 3588 PWs) bands (ev): -19.2763 -19.2763 -18.6051 -18.6051 -17.8073 -17.8073 -17.3699 -17.3699 -8.2890 -8.2881 -7.1025 -7.1017 -6.2055 -6.1990 -6.0724 -6.0666 -5.3509 -5.3457 -4.2025 -4.1988 -3.5746 -3.5705 -3.1098 -3.1055 -2.3329 -2.3281 -2.0140 -2.0112 -1.8933 -1.8849 -1.6701 -1.6646 3.7322 3.7324 5.8993 5.9011 7.4353 7.4378 7.9160 7.9185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.3239 ( 3583 PWs) bands (ev): -19.1118 -19.1118 -18.8699 -18.8699 -17.6162 -17.6162 -17.4635 -17.4635 -8.0209 -8.0202 -7.6064 -7.6059 -6.1568 -6.1520 -6.1003 -6.0956 -4.8442 -4.8409 -4.4129 -4.4097 -3.4132 -3.4097 -3.2178 -3.2138 -2.3482 -2.3465 -2.2244 -2.2229 -1.8120 -1.8051 -1.7025 -1.6960 4.3433 4.3437 5.1369 5.1377 7.5918 7.5933 7.8019 7.8043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0824 0.0000 ( 3576 PWs) bands (ev): -19.4636 -19.4636 -18.5587 -18.5587 -17.7735 -17.7735 -17.1830 -17.1830 -8.3961 -8.3960 -6.5671 -6.5669 -6.4871 -6.4854 -6.0599 -6.0597 -5.6796 -5.6770 -4.4133 -4.4116 -3.5054 -3.5046 -2.7760 -2.7759 -2.3067 -2.3039 -2.0045 -2.0038 -1.8573 -1.8567 -1.7471 -1.7462 2.7563 2.7564 6.1567 6.1568 7.5483 7.5495 8.2793 8.2808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0824 0.1620 ( 3580 PWs) bands (ev): -19.4021 -19.4021 -18.7002 -18.7002 -17.6621 -17.6621 -17.2144 -17.2144 -8.3015 -8.3010 -7.0200 -7.0168 -6.3740 -6.3683 -6.1109 -6.1097 -5.2998 -5.2953 -4.3743 -4.3720 -3.4633 -3.4619 -2.7896 -2.7862 -2.3518 -2.3457 -2.0714 -2.0611 -1.9915 -1.9838 -1.7641 -1.7585 3.0889 3.0891 5.7444 5.7446 7.6142 7.6148 8.2466 8.2503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0824 0.3239 ( 3571 PWs) bands (ev): -19.2278 -19.2278 -18.9723 -18.9723 -17.4686 -17.4686 -17.3102 -17.3102 -8.0225 -8.0215 -7.5780 -7.5764 -6.2973 -6.2936 -6.2035 -6.2010 -4.7545 -4.7499 -4.4198 -4.4161 -3.2614 -3.2597 -2.9342 -2.9328 -2.4316 -2.4268 -2.3685 -2.3648 -1.9383 -1.9309 -1.8307 -1.8228 3.8946 3.8948 4.8654 4.8657 7.7951 7.7963 8.0502 8.0539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1652-0.0000 ( 3598 PWs) bands (ev): -19.2382 -19.2382 -18.4261 -18.4261 -18.0251 -18.0251 -17.4125 -17.4125 -8.0015 -7.9997 -7.0760 -7.0708 -6.5502 -6.5491 -6.2304 -6.2299 -5.5592 -5.5507 -3.9435 -3.9388 -3.3937 -3.3877 -2.8837 -2.8794 -2.2143 -2.2094 -2.0625 -2.0602 -2.0057 -2.0006 -1.7473 -1.7440 3.8873 3.8875 5.9345 5.9362 7.2019 7.2054 7.7642 7.7655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1652 0.1620 ( 3589 PWs) bands (ev): -19.1850 -19.1850 -18.5710 -18.5709 -17.9011 -17.9011 -17.4481 -17.4481 -7.9435 -7.9419 -7.2376 -7.2342 -6.4884 -6.4853 -6.2657 -6.2639 -5.3642 -5.3573 -4.0686 -4.0663 -3.3586 -3.3551 -2.9134 -2.9101 -2.2493 -2.2445 -2.0764 -2.0697 -1.9519 -1.9453 -1.7436 -1.7398 4.0317 4.0320 5.6107 5.6118 7.3249 7.3276 7.7298 7.7316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1652 0.3239 ( 3571 PWs) bands (ev): -19.0347 -19.0347 -18.8143 -18.8143 -17.7103 -17.7103 -17.5511 -17.5511 -7.7768 -7.7756 -7.5239 -7.5224 -6.4046 -6.4014 -6.3315 -6.3288 -4.9272 -4.9229 -4.4428 -4.4413 -3.2021 -3.1990 -3.0219 -3.0181 -2.2574 -2.2497 -2.1799 -2.1711 -1.8303 -1.8228 -1.7545 -1.7480 4.4322 4.4328 5.0047 5.0054 7.4603 7.4624 7.6279 7.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3302-0.0000 ( 3589 PWs) bands (ev): -19.0281 -19.0281 -18.3348 -18.3348 -18.2334 -18.2334 -17.5779 -17.5779 -7.5810 -7.5782 -7.5219 -7.5216 -6.7579 -6.7574 -5.9748 -5.9747 -5.5354 -5.5250 -3.9988 -3.9967 -3.4509 -3.4395 -2.5999 -2.5952 -2.2973 -2.2878 -2.0754 -2.0640 -1.9936 -1.9920 -1.7398 -1.7292 4.7524 4.7529 5.7669 5.7679 6.6393 6.6414 7.5149 7.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3302 0.1620 ( 3582 PWs) bands (ev): -18.9854 -18.9854 -18.4946 -18.4946 -18.0799 -18.0799 -17.6196 -17.6196 -7.5922 -7.5897 -7.5450 -7.5429 -6.6725 -6.6719 -6.0775 -6.0758 -5.3735 -5.3655 -4.2011 -4.1979 -3.3191 -3.3076 -2.6755 -2.6684 -2.2267 -2.2162 -2.0944 -2.0833 -1.9776 -1.9710 -1.7541 -1.7426 4.7941 4.7949 5.5337 5.5353 6.9002 6.9030 7.4144 7.4150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3302 0.3239 ( 3584 PWs) bands (ev): -18.8658 -18.8658 -18.6922 -18.6921 -17.8962 -17.8961 -17.7341 -17.7341 -7.6017 -7.5995 -7.5821 -7.5795 -6.4824 -6.4806 -6.2697 -6.2674 -5.0218 -5.0163 -4.5982 -4.5944 -3.0835 -3.0718 -2.8508 -2.8403 -2.1447 -2.1377 -2.1195 -2.1113 -1.9085 -1.9024 -1.8079 -1.7975 4.9310 4.9328 5.1877 5.1898 7.2236 7.2266 7.3424 7.3433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4952-0.0000 ( 3561 PWs) bands (ev): -18.7437 -18.7437 -18.5779 -18.5779 -18.1103 -18.1103 -17.7878 -17.7878 -7.9913 -7.9874 -7.0573 -7.0548 -6.9498 -6.9492 -5.5386 -5.5283 -5.3851 -5.3844 -4.4807 -4.4787 -3.4742 -3.4588 -2.6285 -2.6205 -2.3079 -2.3057 -2.0547 -2.0531 -2.0052 -2.0017 -1.5943 -1.5792 5.6979 5.7013 5.8522 5.8535 6.1113 6.1130 7.4538 7.4548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4952 0.1620 ( 3581 PWs) bands (ev): -18.7229 -18.7229 -18.5843 -18.5843 -18.0919 -18.0919 -17.8268 -17.8268 -7.9472 -7.9435 -7.3708 -7.3692 -6.5754 -6.5730 -5.6043 -5.5954 -5.3449 -5.3388 -4.6053 -4.6020 -3.3789 -3.3631 -2.7353 -2.7244 -2.2145 -2.2113 -2.0898 -2.0835 -1.9557 -1.9540 -1.6302 -1.6148 5.5886 5.5912 5.7426 5.7453 6.4290 6.4321 7.2790 7.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4952 0.3239 ( 3569 PWs) bands (ev): -18.6708 -18.6708 -18.6152 -18.6151 -18.0269 -18.0268 -17.9231 -17.9230 -7.8266 -7.8235 -7.6393 -7.6370 -6.1647 -6.1604 -5.8266 -5.8203 -5.1642 -5.1585 -4.8802 -4.8757 -3.1715 -3.1558 -2.9407 -2.9264 -2.1125 -2.1084 -2.0880 -2.0787 -1.8753 -1.8640 -1.7358 -1.7208 5.5255 5.5273 5.6284 5.6302 6.7992 6.8022 7.0419 7.0444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6603-0.0000 ( 3565 PWs) bands (ev): -18.8930 -18.8930 -18.4333 -18.4333 -18.0589 -18.0589 -17.8207 -17.8207 -8.3296 -8.3271 -6.9695 -6.9686 -6.5347 -6.5319 -5.5701 -5.5636 -5.1277 -5.1243 -4.6360 -4.6348 -3.5674 -3.5547 -3.2228 -3.2164 -2.2500 -2.2391 -1.9691 -1.9595 -1.8403 -1.8386 -1.5506 -1.5387 5.4096 5.4108 5.9682 5.9726 6.9156 6.9184 7.3600 7.3620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6603 0.1620 ( 3580 PWs) bands (ev): -18.8535 -18.8535 -18.4844 -18.4844 -18.0316 -18.0316 -17.8415 -17.8415 -8.2508 -8.2484 -7.3036 -7.3019 -6.1653 -6.1617 -5.5583 -5.5522 -5.1802 -5.1759 -4.7222 -4.7191 -3.5290 -3.5158 -3.2508 -3.2414 -2.1899 -2.1796 -2.0113 -2.0039 -1.8196 -1.8147 -1.5722 -1.5606 5.4527 5.4546 5.9550 5.9592 6.8586 6.8625 7.2697 7.2721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6603 0.3239 ( 3568 PWs) bands (ev): -18.7469 -18.7469 -18.6073 -18.6073 -17.9683 -17.9683 -17.8969 -17.8968 -8.0327 -8.0305 -7.7088 -7.7068 -5.7362 -5.7300 -5.5510 -5.5446 -5.2080 -5.2034 -4.9649 -4.9602 -3.4311 -3.4172 -3.3250 -3.3120 -2.1114 -2.1059 -2.0435 -2.0395 -1.7677 -1.7575 -1.6463 -1.6356 5.6087 5.6110 5.8322 5.8351 6.8749 6.8787 7.0235 7.0261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299 0.0000 ( 3589 PWs) bands (ev): -19.1465 -19.1465 -18.2666 -18.2666 -18.1484 -18.1484 -17.5800 -17.5800 -8.5457 -8.5446 -6.8131 -6.8124 -6.0530 -6.0485 -5.7577 -5.7561 -5.4333 -5.4324 -4.2349 -4.2290 -3.8512 -3.8420 -3.5789 -3.5739 -2.2751 -2.2672 -1.8771 -1.8696 -1.6826 -1.6792 -1.6203 -1.6157 4.5079 4.5080 6.4770 6.4827 7.2281 7.2335 7.5642 7.5666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299 0.1620 ( 3581 PWs) bands (ev): -19.0932 -19.0932 -18.4676 -18.4676 -17.9791 -17.9790 -17.6052 -17.6052 -8.4411 -8.4400 -7.1728 -7.1713 -5.8433 -5.8384 -5.7139 -5.7080 -5.3601 -5.3590 -4.3117 -4.3052 -3.7846 -3.7748 -3.5641 -3.5565 -2.2728 -2.2662 -1.9226 -1.9161 -1.7946 -1.7878 -1.5518 -1.5464 4.6787 4.6792 6.2665 6.2705 7.2000 7.2047 7.5458 7.5484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299 0.3239 ( 3584 PWs) bands (ev): -18.9425 -18.9424 -18.7209 -18.7209 -17.8064 -17.8064 -17.6808 -17.6808 -8.1450 -8.1438 -7.7004 -7.6990 -5.7790 -5.7756 -5.7159 -5.7119 -4.9479 -4.9448 -4.5447 -4.5389 -3.6558 -3.6456 -3.5699 -3.5600 -2.2480 -2.2445 -2.1129 -2.1099 -1.7239 -1.7182 -1.5939 -1.5886 5.1327 5.1335 5.7298 5.7316 7.3021 7.3058 7.4700 7.4733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1648-0.0000 ( 3598 PWs) bands (ev): -19.3018 -19.3018 -18.3961 -18.3961 -17.9812 -17.9812 -17.3954 -17.3954 -8.5768 -8.5767 -6.6687 -6.6686 -6.0620 -6.0597 -5.7233 -5.7220 -5.7076 -5.7064 -4.2657 -4.2652 -3.8972 -3.8963 -3.3762 -3.3757 -2.2837 -2.2798 -1.8649 -1.8607 -1.7234 -1.7229 -1.6448 -1.6436 3.7427 3.7428 6.7424 6.7427 7.1204 7.1225 7.8129 7.8148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1648 0.1620 ( 3585 PWs) bands (ev): -19.2435 -19.2435 -18.5613 -18.5613 -17.8476 -17.8475 -17.4240 -17.4240 -8.4665 -8.4663 -7.0722 -7.0715 -6.0283 -6.0270 -5.7801 -5.7783 -5.3159 -5.3134 -4.2835 -4.2808 -3.8162 -3.8149 -3.3827 -3.3797 -2.3123 -2.3065 -1.9587 -1.9546 -1.8456 -1.8417 -1.5778 -1.5733 3.9929 3.9932 6.2750 6.2758 7.2815 7.2836 7.8622 7.8651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1648 0.3239 ( 3567 PWs) bands (ev): -19.0782 -19.0782 -18.8339 -18.8338 -17.6566 -17.6566 -17.5110 -17.5110 -8.1492 -8.1488 -7.6614 -7.6609 -5.9746 -5.9737 -5.8820 -5.8809 -4.7677 -4.7641 -4.4128 -4.4089 -3.6151 -3.6129 -3.4409 -3.4375 -2.3595 -2.3528 -2.2505 -2.2449 -1.7554 -1.7517 -1.6300 -1.6259 4.6348 4.6353 5.4612 5.4619 7.5409 7.5424 7.8038 7.8066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0002-0.0000 ( 3589 PWs) bands (ev): -19.3343 -19.3343 -18.4553 -18.4553 -17.9285 -17.9285 -17.3388 -17.3388 -8.3819 -8.3810 -6.7504 -6.7494 -6.2764 -6.2713 -6.1069 -6.1053 -5.6006 -5.5938 -4.1715 -4.1682 -3.6127 -3.6082 -3.0853 -3.0826 -2.3034 -2.2973 -1.9588 -1.9546 -1.8093 -1.8023 -1.7253 -1.7228 3.4966 3.4968 6.2700 6.2728 7.3882 7.3916 7.9123 7.9143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0002 0.1620 ( 3588 PWs) bands (ev): -19.2763 -19.2763 -18.6051 -18.6051 -17.8073 -17.8073 -17.3699 -17.3699 -8.2890 -8.2881 -7.1026 -7.1018 -6.2055 -6.1990 -6.0724 -6.0666 -5.3509 -5.3457 -4.2024 -4.1988 -3.5746 -3.5705 -3.1098 -3.1055 -2.3329 -2.3281 -2.0140 -2.0112 -1.8933 -1.8849 -1.6701 -1.6646 3.7321 3.7324 5.8993 5.9011 7.4353 7.4378 7.9161 7.9185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0002 0.3239 ( 3583 PWs) bands (ev): -19.1118 -19.1118 -18.8699 -18.8699 -17.6162 -17.6162 -17.4635 -17.4635 -8.0209 -8.0202 -7.6064 -7.6059 -6.1568 -6.1520 -6.1003 -6.0956 -4.8442 -4.8409 -4.4129 -4.4097 -3.4133 -3.4098 -3.2178 -3.2138 -2.3482 -2.3465 -2.2244 -2.2229 -1.8120 -1.8051 -1.7025 -1.6960 4.3433 4.3437 5.1369 5.1377 7.5918 7.5934 7.8020 7.8044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2478-0.0000 ( 3598 PWs) bands (ev): -18.9521 -18.9521 -18.4267 -18.4267 -18.1606 -18.1606 -17.6516 -17.6516 -7.7438 -7.7410 -7.4172 -7.4130 -6.6552 -6.6550 -5.9265 -5.9261 -5.5514 -5.5482 -4.2290 -4.2286 -3.1139 -3.1080 -2.7964 -2.7913 -2.2826 -2.2776 -2.0895 -2.0841 -2.0271 -2.0244 -1.6636 -1.6614 5.0402 5.0409 5.7751 5.7761 6.6626 6.6651 7.5113 7.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2478 0.1620 ( 3580 PWs) bands (ev): -18.9140 -18.9140 -18.5109 -18.5108 -18.0808 -18.0808 -17.6909 -17.6909 -7.7245 -7.7221 -7.4687 -7.4657 -6.5767 -6.5753 -6.0280 -6.0264 -5.3868 -5.3842 -4.3571 -4.3563 -3.0822 -3.0773 -2.8140 -2.8104 -2.2656 -2.2608 -2.1347 -2.1303 -1.9534 -1.9517 -1.6766 -1.6753 5.0558 5.0566 5.5866 5.5879 6.8821 6.8844 7.4611 7.4634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2478 0.3239 ( 3593 PWs) bands (ev): -18.8089 -18.8089 -18.6622 -18.6622 -17.9382 -17.9381 -17.7965 -17.7965 -7.6649 -7.6639 -7.5712 -7.5702 -6.4018 -6.3998 -6.2071 -6.2052 -5.0492 -5.0469 -4.6711 -4.6692 -2.9931 -2.9903 -2.8841 -2.8827 -2.2318 -2.2265 -2.1870 -2.1816 -1.8337 -1.8331 -1.7298 -1.7296 5.1309 5.1320 5.3120 5.3134 7.1758 7.1775 7.3356 7.3368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4128-0.0000 ( 3596 PWs) bands (ev): -18.8288 -18.8288 -18.5174 -18.5174 -18.1186 -18.1186 -17.7463 -17.7463 -7.9212 -7.9175 -7.2229 -7.2197 -6.7796 -6.7784 -5.6975 -5.6953 -5.4505 -5.4451 -4.4208 -4.4192 -3.2636 -3.2535 -2.7211 -2.7135 -2.3016 -2.3005 -2.0471 -2.0435 -2.0384 -2.0353 -1.6126 -1.6014 5.4607 5.4620 5.7720 5.7741 6.4401 6.4418 7.3771 7.3786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4128 0.1620 ( 3585 PWs) bands (ev): -18.7996 -18.7996 -18.5472 -18.5472 -18.0859 -18.0858 -17.7844 -17.7844 -7.8817 -7.8783 -7.3892 -7.3878 -6.5703 -6.5684 -5.7876 -5.7842 -5.3478 -5.3435 -4.5323 -4.5312 -3.2089 -3.1982 -2.7881 -2.7794 -2.2530 -2.2486 -2.1001 -2.0938 -1.9591 -1.9558 -1.6373 -1.6264 5.4279 5.4288 5.6560 5.6573 6.6479 6.6491 7.3320 7.3327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4128 0.3239 ( 3571 PWs) bands (ev): -18.7224 -18.7224 -18.6258 -18.6258 -17.9969 -17.9969 -17.8817 -17.8817 -7.7733 -7.7707 -7.6079 -7.6063 -6.2560 -6.2523 -5.9865 -5.9826 -5.1070 -5.1041 -4.8007 -4.7990 -3.0804 -3.0690 -2.9273 -2.9164 -2.1856 -2.1796 -2.1367 -2.1299 -1.8424 -1.8355 -1.7172 -1.7078 5.4117 5.4125 5.5016 5.5026 6.9418 6.9429 7.1532 7.1544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5778-0.0000 ( 3565 PWs) bands (ev): -18.8930 -18.8930 -18.4333 -18.4333 -18.0588 -18.0588 -17.8207 -17.8207 -8.3296 -8.3271 -6.9695 -6.9686 -6.5346 -6.5318 -5.5701 -5.5636 -5.1276 -5.1242 -4.6361 -4.6348 -3.5674 -3.5547 -3.2228 -3.2164 -2.2500 -2.2391 -1.9691 -1.9595 -1.8403 -1.8386 -1.5505 -1.5387 5.4096 5.4108 5.9682 5.9726 6.9157 6.9185 7.3603 7.3623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5778 0.1620 ( 3580 PWs) bands (ev): -18.8535 -18.8535 -18.4845 -18.4844 -18.0316 -18.0316 -17.8415 -17.8415 -8.2508 -8.2484 -7.3036 -7.3019 -6.1653 -6.1617 -5.5583 -5.5522 -5.1802 -5.1759 -4.7223 -4.7191 -3.5290 -3.5158 -3.2508 -3.2414 -2.1899 -2.1796 -2.0113 -2.0039 -1.8196 -1.8147 -1.5722 -1.5606 5.4527 5.4546 5.9550 5.9592 6.8586 6.8625 7.2698 7.2721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5778 0.3239 ( 3568 PWs) bands (ev): -18.7469 -18.7469 -18.6073 -18.6073 -17.9683 -17.9683 -17.8969 -17.8969 -8.0327 -8.0305 -7.7088 -7.7068 -5.7362 -5.7300 -5.5510 -5.5446 -5.2080 -5.2034 -4.9649 -4.9602 -3.4311 -3.4172 -3.3250 -3.3120 -2.1114 -2.1059 -2.0435 -2.0395 -1.7677 -1.7575 -1.6463 -1.6356 5.6087 5.6110 5.8322 5.8351 6.8749 6.8787 7.0235 7.0261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7429-0.0000 ( 3594 PWs) bands (ev): -19.0282 -19.0282 -18.2955 -18.2955 -18.0976 -18.0976 -17.7575 -17.7575 -8.6072 -8.6061 -6.8454 -6.8445 -6.0043 -6.0021 -5.5470 -5.5438 -5.2608 -5.2568 -4.4368 -4.4324 -3.8340 -3.8280 -3.8213 -3.8206 -2.2623 -2.2550 -1.8449 -1.8384 -1.6265 -1.6262 -1.5814 -1.5742 5.1842 5.1848 6.1684 6.1715 7.4382 7.4402 7.4620 7.4631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7429 0.1620 ( 3584 PWs) bands (ev): -18.9785 -18.9785 -18.4284 -18.4283 -18.0046 -18.0046 -17.7715 -17.7715 -8.4987 -8.4975 -7.2059 -7.2039 -5.6750 -5.6698 -5.5164 -5.5137 -5.3244 -5.3191 -4.4898 -4.4838 -3.8264 -3.8164 -3.7481 -3.7395 -2.2454 -2.2390 -1.8784 -1.8734 -1.7606 -1.7556 -1.5097 -1.5043 5.3168 5.3184 6.1365 6.1399 7.2228 7.2251 7.5079 7.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7429 0.3239 ( 3575 PWs) bands (ev): -18.8396 -18.8395 -18.6411 -18.6410 -17.8933 -17.8933 -17.8156 -17.8156 -8.1934 -8.1920 -7.7395 -7.7378 -5.5598 -5.5567 -5.4683 -5.4655 -5.0640 -5.0588 -4.6807 -4.6740 -3.7478 -3.7368 -3.7002 -3.6897 -2.1981 -2.1943 -2.0561 -2.0533 -1.7033 -1.6979 -1.5619 -1.5566 5.6479 5.6506 5.9808 5.9841 7.1606 7.1629 7.3066 7.3083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2473-0.0000 ( 3600 PWs) bands (ev): -19.1239 -19.1239 -18.1954 -18.1954 -18.1892 -18.1892 -17.6413 -17.6413 -8.6898 -8.6898 -6.7321 -6.7320 -5.7421 -5.7396 -5.6999 -5.6970 -5.3493 -5.3492 -4.2759 -4.2752 -4.1420 -4.1402 -3.8551 -3.8531 -2.2449 -2.2431 -1.7934 -1.7909 -1.6404 -1.6402 -1.5606 -1.5596 4.7686 4.7687 6.5110 6.5121 7.4228 7.4228 7.5964 7.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2473 0.1620 ( 3578 PWs) bands (ev): -19.0700 -19.0700 -18.4390 -18.4390 -17.9838 -17.9838 -17.6606 -17.6606 -8.5707 -8.5703 -7.1237 -7.1218 -5.7055 -5.7047 -5.5218 -5.5144 -5.2554 -5.2506 -4.3419 -4.3372 -4.0163 -4.0132 -3.8253 -3.8238 -2.2568 -2.2526 -1.8750 -1.8695 -1.7755 -1.7735 -1.4820 -1.4786 4.9543 4.9552 6.3923 6.3940 7.3663 7.3678 7.6320 7.6343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2473 0.3239 ( 3593 PWs) bands (ev): -18.9177 -18.9177 -18.6943 -18.6943 -17.8265 -17.8265 -17.7205 -17.7205 -8.2319 -8.2311 -7.7222 -7.7209 -5.6831 -5.6826 -5.5980 -5.5969 -4.7755 -4.7732 -4.4637 -4.4591 -3.8548 -3.8526 -3.7931 -3.7920 -2.2733 -2.2671 -2.1526 -2.1465 -1.6787 -1.6768 -1.5375 -1.5351 5.4281 5.4297 5.9903 5.9923 7.4005 7.4031 7.6071 7.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0822-0.0000 ( 3589 PWs) bands (ev): -19.1465 -19.1465 -18.2667 -18.2667 -18.1484 -18.1483 -17.5800 -17.5800 -8.5457 -8.5446 -6.8131 -6.8124 -6.0530 -6.0485 -5.7577 -5.7561 -5.4333 -5.4324 -4.2349 -4.2289 -3.8513 -3.8421 -3.5789 -3.5738 -2.2751 -2.2672 -1.8770 -1.8696 -1.6826 -1.6793 -1.6203 -1.6156 4.5079 4.5080 6.4770 6.4827 7.2281 7.2335 7.5642 7.5666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0822 0.1620 ( 3581 PWs) bands (ev): -19.0932 -19.0932 -18.4676 -18.4676 -17.9790 -17.9790 -17.6052 -17.6052 -8.4411 -8.4400 -7.1728 -7.1713 -5.8433 -5.8384 -5.7139 -5.7080 -5.3601 -5.3590 -4.3117 -4.3052 -3.7847 -3.7749 -3.5641 -3.5565 -2.2728 -2.2662 -1.9226 -1.9161 -1.7946 -1.7878 -1.5518 -1.5464 4.6787 4.6792 6.2665 6.2705 7.2000 7.2048 7.5458 7.5484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0822 0.3239 ( 3584 PWs) bands (ev): -18.9425 -18.9424 -18.7209 -18.7209 -17.8064 -17.8063 -17.6808 -17.6808 -8.1450 -8.1438 -7.7004 -7.6990 -5.7790 -5.7756 -5.7159 -5.7119 -4.9479 -4.9448 -4.5446 -4.5389 -3.6559 -3.6456 -3.5699 -3.5600 -2.2480 -2.2445 -2.1129 -2.1099 -1.7239 -1.7182 -1.5939 -1.5886 5.1327 5.1335 5.7298 5.7316 7.3021 7.3058 7.4701 7.4733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0828-0.0000 ( 3589 PWs) bands (ev): -19.0847 -19.0847 -18.3320 -18.3319 -18.1545 -18.1544 -17.5890 -17.5890 -8.2016 -8.1994 -6.9801 -6.9779 -6.5519 -6.5493 -5.8359 -5.8349 -5.4985 -5.4982 -4.2065 -4.2052 -3.3141 -3.3078 -3.2398 -3.2318 -2.2271 -2.2128 -2.0232 -2.0084 -1.9214 -1.9183 -1.6255 -1.6176 4.6038 4.6039 6.0608 6.0644 7.1091 7.1149 7.6003 7.6020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0828 0.1620 ( 3586 PWs) bands (ev): -19.0366 -19.0366 -18.4863 -18.4863 -18.0203 -18.0203 -17.6212 -17.6212 -8.1291 -8.1271 -7.2547 -7.2539 -6.3216 -6.3175 -5.8795 -5.8767 -5.3777 -5.3768 -4.3174 -4.3147 -3.3356 -3.3309 -3.2064 -3.1995 -2.2155 -2.2055 -2.0689 -2.0603 -1.8682 -1.8617 -1.6318 -1.6240 4.7043 4.7044 5.8532 5.8559 7.1513 7.1553 7.5136 7.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0828 0.3239 ( 3584 PWs) bands (ev): -18.9016 -18.9016 -18.7056 -18.7056 -17.8513 -17.8513 -17.7129 -17.7129 -7.9265 -7.9248 -7.6237 -7.6227 -6.1011 -6.0962 -5.9723 -5.9682 -5.0429 -5.0406 -4.6325 -4.6293 -3.2889 -3.2830 -3.2194 -3.2124 -2.1970 -2.1932 -2.1346 -2.1298 -1.7690 -1.7613 -1.6712 -1.6637 4.9937 4.9942 5.4196 5.4209 7.2480 7.2507 7.3727 7.3752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5491 ev ! total energy = -138.88956644 Ry Harris-Foulkes estimate = -138.88956644 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.61088040 Ry hartree contribution = 54.73221716 Ry xc contribution = -34.62665589 Ry ewald contribution = -74.38424730 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file H2O.save init_run : 5.73s CPU 3.02s WALL ( 1 calls) electrons : 255.46s CPU 134.07s WALL ( 1 calls) Called by init_run: wfcinit : 5.25s CPU 2.75s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 222.01s CPU 116.39s WALL ( 15 calls) sum_band : 32.70s CPU 17.27s WALL ( 15 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 16 calls) v_h : 0.08s CPU 0.04s WALL ( 16 calls) v_xc : 0.22s CPU 0.11s WALL ( 16 calls) newd : 0.22s CPU 0.12s WALL ( 16 calls) mix_rho : 0.08s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.18s WALL ( 2325 calls) cegterg : 219.73s CPU 115.18s WALL ( 1125 calls) Called by sum_band: sum_band:bec : 1.19s CPU 0.61s WALL ( 1125 calls) addusdens : 0.13s CPU 0.07s WALL ( 15 calls) Called by *egterg: h_psi : 145.89s CPU 77.46s WALL ( 4827 calls) s_psi : 2.68s CPU 1.43s WALL ( 4827 calls) g_psi : 0.16s CPU 0.11s WALL ( 3627 calls) cdiaghg : 59.78s CPU 30.45s WALL ( 4752 calls) cegterg:over : 5.56s CPU 2.83s WALL ( 3627 calls) cegterg:upda : 4.36s CPU 2.29s WALL ( 3627 calls) cegterg:last : 1.66s CPU 0.92s WALL ( 1187 calls) cdiaghg:chol : 3.14s CPU 1.63s WALL ( 4752 calls) cdiaghg:inve : 1.43s CPU 0.71s WALL ( 4752 calls) cdiaghg:para : 3.39s CPU 1.71s WALL ( 9504 calls) Called by h_psi: h_psi:vloc : 137.54s CPU 73.10s WALL ( 4827 calls) h_psi:vnl : 8.14s CPU 4.24s WALL ( 4827 calls) add_vuspsi : 3.76s CPU 1.91s WALL ( 4827 calls) General routines calbec : 5.68s CPU 3.01s WALL ( 5952 calls) fft : 0.28s CPU 0.16s WALL ( 480 calls) ffts : 0.08s CPU 0.04s WALL ( 124 calls) fftw : 158.28s CPU 84.09s WALL ( 595356 calls) interpolate : 0.14s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 78.70s CPU 41.79s WALL ( 595960 calls) PWSCF : 4m24.39s CPU 2m21.74s WALL This run was terminated on: 4: 2:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=