Program PWSCF v.5.4.0 starts on 11Feb2017 at 22: 1:40 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 74 20 5236 5236 744 Max 75 75 21 5247 5247 751 Sum 2689 2689 745 188685 188685 26923 bravais-lattice index = 14 lattice parameter (alat) = 9.7230 a.u. unit-cell volume = 1335.8534 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.723018 celldm(2)= 1.000000 celldm(3)= 1.678127 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 1.678127 ) 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 0.595902 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Li 3.00 6.94100 Li( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 ) ( -0.8390636 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8390636 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8390636 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1986341), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1986341), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1986341), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1986341), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1986341), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1986341), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1986341), wk = 0.0370370 k( 15) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.4811252 -0.1986341), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 188685 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.05 Mb ( 1344, 100) NL pseudopotentials 2.83 Mb ( 672, 276) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 5247) G-vector shells 0.02 Mb ( 2346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.20 Mb ( 1344, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.95304, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 23.2 secs total energy = -447.78390298 Ry Harris-Foulkes estimate = -450.02783720 Ry estimated scf accuracy < 3.07034433 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.1 total cpu time spent up to now is 37.9 secs total energy = -448.55960111 Ry Harris-Foulkes estimate = -449.98387705 Ry estimated scf accuracy < 2.87622969 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 48.1 secs total energy = -448.66907421 Ry Harris-Foulkes estimate = -448.85098257 Ry estimated scf accuracy < 0.29245868 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 6.2 total cpu time spent up to now is 66.8 secs total energy = -449.12186793 Ry Harris-Foulkes estimate = -449.36940420 Ry estimated scf accuracy < 0.70618165 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 77.4 secs total energy = -449.05615573 Ry Harris-Foulkes estimate = -449.15327195 Ry estimated scf accuracy < 0.20713792 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 3.6 total cpu time spent up to now is 90.8 secs total energy = -449.15459019 Ry Harris-Foulkes estimate = -449.16220087 Ry estimated scf accuracy < 0.02031560 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 6.7 total cpu time spent up to now is 103.1 secs total energy = -449.15249726 Ry Harris-Foulkes estimate = -449.15648841 Ry estimated scf accuracy < 0.00714647 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-06, avg # of iterations = 4.8 total cpu time spent up to now is 118.4 secs total energy = -449.15730865 Ry Harris-Foulkes estimate = -449.15759224 Ry estimated scf accuracy < 0.00246270 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 3.1 total cpu time spent up to now is 128.3 secs total energy = -449.15654500 Ry Harris-Foulkes estimate = -449.15732063 Ry estimated scf accuracy < 0.00192625 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.9 total cpu time spent up to now is 138.9 secs total energy = -449.15675424 Ry Harris-Foulkes estimate = -449.15675449 Ry estimated scf accuracy < 0.00021439 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 4.1 total cpu time spent up to now is 152.7 secs total energy = -449.15687448 Ry Harris-Foulkes estimate = -449.15687593 Ry estimated scf accuracy < 0.00003106 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 161.7 secs total energy = -449.15686407 Ry Harris-Foulkes estimate = -449.15687479 Ry estimated scf accuracy < 0.00002770 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 172.1 secs total energy = -449.15686583 Ry Harris-Foulkes estimate = -449.15686709 Ry estimated scf accuracy < 0.00000457 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 184.5 secs total energy = -449.15686715 Ry Harris-Foulkes estimate = -449.15686754 Ry estimated scf accuracy < 0.00000082 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 4.0 total cpu time spent up to now is 198.6 secs total energy = -449.15686735 Ry Harris-Foulkes estimate = -449.15686769 Ry estimated scf accuracy < 0.00000098 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 207.6 secs total energy = -449.15686737 Ry Harris-Foulkes estimate = -449.15686740 Ry estimated scf accuracy < 0.00000039 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.5 total cpu time spent up to now is 220.2 secs total energy = -449.15686750 Ry Harris-Foulkes estimate = -449.15686749 Ry estimated scf accuracy < 0.00000030 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 229.3 secs total energy = -449.15686750 Ry Harris-Foulkes estimate = -449.15686750 Ry estimated scf accuracy < 0.00000032 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 238.3 secs total energy = -449.15686738 Ry Harris-Foulkes estimate = -449.15686750 Ry estimated scf accuracy < 0.00000032 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 1.2 total cpu time spent up to now is 247.4 secs total energy = -449.15686736 Ry Harris-Foulkes estimate = -449.15686740 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 3.6 total cpu time spent up to now is 260.6 secs total energy = -449.15686741 Ry Harris-Foulkes estimate = -449.15686741 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 1.0 total cpu time spent up to now is 269.7 secs total energy = -449.15686740 Ry Harris-Foulkes estimate = -449.15686741 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 279.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23561 PWs) bands (ev): -39.7600 -39.7600 -39.7599 -39.7599 -24.8708 -24.8708 -24.8631 -24.8631 -20.5221 -20.5221 -20.5099 -20.5099 -16.1665 -16.1665 -16.0973 -16.0973 -15.9844 -15.9844 -15.9822 -15.9822 -15.9722 -15.9722 -15.9703 -15.9703 -8.5883 -8.5883 -8.5556 -8.5556 -8.3400 -8.3400 -8.3144 -8.3144 -8.3137 -8.3137 -8.2581 -8.2581 -5.7250 -5.7250 -5.2610 -5.2610 -3.3400 -3.3400 -3.3209 -3.3209 -3.2990 -3.2990 -3.2915 -3.2915 -3.2822 -3.2822 -3.2382 -3.2382 -0.3911 -0.3911 -0.3901 -0.3901 -0.3541 -0.3541 -0.1156 -0.1156 -0.1117 -0.1117 0.3539 0.3539 0.3733 0.3733 0.5606 0.5606 0.5921 0.5921 0.6014 0.6014 1.9749 1.9749 2.0869 2.0869 2.3233 2.3233 2.3356 2.3356 2.5347 2.5347 2.5466 2.5466 8.1974 8.1974 9.9029 9.9029 11.1847 11.1847 11.3687 11.3687 11.4788 11.4789 11.4928 11.4930 11.7274 11.7298 11.8988 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1986 ( 23627 PWs) bands (ev): -39.7600 -39.7600 -39.7600 -39.7600 -24.8689 -24.8689 -24.8650 -24.8650 -20.5191 -20.5191 -20.5130 -20.5130 -16.1493 -16.1493 -16.1147 -16.1147 -15.9851 -15.9841 -15.9825 -15.9815 -15.9730 -15.9721 -15.9704 -15.9695 -8.5819 -8.5750 -8.5661 -8.5583 -8.3241 -8.3201 -8.3201 -8.3197 -8.3084 -8.3081 -8.2825 -8.2795 -5.6166 -5.6166 -5.3855 -5.3854 -3.3716 -3.3528 -3.3514 -3.3336 -3.2922 -3.2814 -3.2714 -3.2695 -3.2656 -3.2554 -3.2473 -3.2459 -0.3722 -0.3690 -0.3158 -0.3155 -0.2392 -0.2340 -0.1896 -0.1880 -0.1187 -0.1186 0.3419 0.3420 0.4243 0.4434 0.4489 0.4693 0.5354 0.5494 0.5553 0.5699 2.0022 2.0023 2.0583 2.0584 2.2488 2.2610 2.3497 2.3617 2.5129 2.5251 2.6236 2.6356 8.5212 8.5213 9.3092 9.3094 11.1813 11.1990 11.2858 11.3043 11.4406 11.4410 11.4530 11.4531 11.9033 11.9117 12.1682 12.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 23577 PWs) bands (ev): -39.7600 -39.7600 -39.7599 -39.7599 -24.8700 -24.8700 -24.8626 -24.8626 -20.5193 -20.5193 -20.5071 -20.5071 -16.1657 -16.1625 -16.1001 -16.0987 -15.9960 -15.9922 -15.9917 -15.9907 -15.9804 -15.9799 -15.9762 -15.9758 -8.5885 -8.5825 -8.5641 -8.5509 -8.3379 -8.3325 -8.3189 -8.3171 -8.3150 -8.3143 -8.2629 -8.2489 -5.6623 -5.6597 -5.2711 -5.2703 -3.3737 -3.3646 -3.3270 -3.3178 -3.2949 -3.2868 -3.2407 -3.2355 -3.2172 -3.2070 -3.1660 -3.1549 -0.4083 -0.4072 -0.3972 -0.3958 -0.3471 -0.3466 -0.1340 -0.1333 -0.0212 -0.0187 0.2637 0.2680 0.3173 0.3174 0.3975 0.3982 0.5261 0.5353 0.5462 0.5550 2.0625 2.0647 2.1186 2.1254 2.2911 2.2987 2.3075 2.3091 2.4904 2.4915 2.5497 2.5500 8.5284 8.5293 10.1136 10.1146 11.2300 11.2370 11.2494 11.2519 11.4168 11.4201 11.5824 11.5846 11.6300 11.6324 11.8517 11.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1986 ( 23578 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8681 -24.8681 -24.8644 -24.8644 -20.5163 -20.5163 -20.5102 -20.5102 -16.1495 -16.1468 -16.1166 -16.1151 -15.9949 -15.9926 -15.9914 -15.9907 -15.9797 -15.9789 -15.9774 -15.9767 -8.5797 -8.5744 -8.5684 -8.5579 -8.3238 -8.3230 -8.3195 -8.3162 -8.3123 -8.3069 -8.2813 -8.2718 -5.5713 -5.5696 -5.3763 -5.3756 -3.3805 -3.3718 -3.3570 -3.3475 -3.2705 -3.2639 -3.2425 -3.2284 -3.1921 -3.1865 -3.1670 -3.1623 -0.3793 -0.3773 -0.2998 -0.2989 -0.2831 -0.2813 -0.1988 -0.1981 -0.0656 -0.0645 0.2352 0.2377 0.3558 0.3592 0.4009 0.4019 0.4637 0.4665 0.5041 0.5052 2.0789 2.0794 2.1039 2.1084 2.2419 2.2520 2.3411 2.3510 2.4721 2.4825 2.5897 2.5999 8.8178 8.8183 9.5435 9.5437 11.2187 11.2320 11.2896 11.3021 11.5114 11.5169 11.5623 11.5664 11.7819 11.7856 11.9892 11.9923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 23557 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8682 -24.8682 -24.8616 -24.8616 -20.5131 -20.5131 -20.5020 -20.5020 -16.1571 -16.1520 -16.1084 -16.1059 -16.0196 -16.0165 -16.0126 -16.0116 -15.9938 -15.9931 -15.9840 -15.9834 -8.5853 -8.5802 -8.5656 -8.5537 -8.3349 -8.3331 -8.3210 -8.3182 -8.3125 -8.3082 -8.2594 -8.2468 -5.5187 -5.5159 -5.3024 -5.3014 -3.4140 -3.4122 -3.2971 -3.2945 -3.2254 -3.2138 -3.1626 -3.1528 -3.1122 -3.1115 -3.0149 -3.0125 -0.4218 -0.4211 -0.3951 -0.3919 -0.2601 -0.2586 -0.1948 -0.1921 -0.0435 -0.0426 0.0296 0.0386 0.1720 0.1854 0.2462 0.2517 0.4009 0.4103 0.4579 0.4658 2.1148 2.1202 2.2130 2.2147 2.2807 2.2855 2.3229 2.3317 2.4061 2.4097 2.5667 2.5669 9.3358 9.3374 10.4664 10.4701 10.9482 10.9507 11.1384 11.1418 11.4417 11.4462 11.6165 11.6220 11.8293 11.8318 12.0729 12.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1986 ( 23584 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8666 -24.8666 -24.8633 -24.8633 -20.5104 -20.5104 -20.5048 -20.5048 -16.1451 -16.1412 -16.1203 -16.1190 -16.0177 -16.0145 -16.0140 -16.0120 -15.9913 -15.9908 -15.9865 -15.9859 -8.5773 -8.5740 -8.5683 -8.5600 -8.3283 -8.3259 -8.3217 -8.3203 -8.3027 -8.2996 -8.2751 -8.2664 -5.4689 -5.4670 -5.3609 -5.3602 -3.3918 -3.3884 -3.3354 -3.3305 -3.2106 -3.2091 -3.1844 -3.1739 -3.0690 -3.0621 -3.0227 -3.0190 -0.3982 -0.3971 -0.3405 -0.3383 -0.2544 -0.2532 -0.1815 -0.1800 -0.1102 -0.1085 -0.0153 -0.0103 0.2201 0.2322 0.2970 0.3048 0.3620 0.3635 0.3885 0.3896 2.1451 2.1507 2.2244 2.2267 2.2828 2.2933 2.3338 2.3397 2.4138 2.4221 2.5285 2.5351 9.5317 9.5324 10.0541 10.0555 11.0261 11.0277 11.1499 11.1543 11.5371 11.5455 11.6533 11.6578 11.9424 11.9488 12.0636 12.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 23556 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8674 -24.8674 -24.8611 -24.8611 -20.5097 -20.5097 -20.4997 -20.4997 -16.1431 -16.1431 -16.1176 -16.1176 -16.0315 -16.0315 -16.0224 -16.0224 -15.9991 -15.9991 -15.9874 -15.9874 -8.5828 -8.5828 -8.5598 -8.5598 -8.3361 -8.3361 -8.3207 -8.3207 -8.3038 -8.3038 -8.2523 -8.2523 -5.4079 -5.4079 -5.3535 -5.3535 -3.4304 -3.4304 -3.2724 -3.2724 -3.1655 -3.1655 -3.1413 -3.1413 -3.0608 -3.0608 -2.9350 -2.9350 -0.4119 -0.4119 -0.3491 -0.3491 -0.3310 -0.3310 -0.1968 -0.1968 -0.1855 -0.1855 -0.0395 -0.0395 0.1848 0.1848 0.2560 0.2560 0.3287 0.3287 0.3803 0.3803 2.1001 2.1001 2.2102 2.2102 2.3321 2.3321 2.3640 2.3640 2.3916 2.3916 2.5760 2.5760 10.0379 10.0379 10.2990 10.2990 10.9754 10.9754 11.1350 11.1350 11.3013 11.3013 11.6764 11.6765 11.7833 11.7833 12.0912 12.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1986 ( 23560 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8658 -24.8658 -24.8627 -24.8627 -20.5072 -20.5072 -20.5022 -20.5022 -16.1372 -16.1371 -16.1245 -16.1244 -16.0291 -16.0284 -16.0243 -16.0241 -15.9963 -15.9960 -15.9905 -15.9902 -8.5770 -8.5744 -8.5656 -8.5628 -8.3308 -8.3279 -8.3244 -8.3196 -8.2962 -8.2959 -8.2694 -8.2682 -5.3969 -5.3964 -5.3698 -5.3692 -3.3922 -3.3922 -3.3122 -3.3102 -3.1773 -3.1685 -3.1681 -3.1624 -3.0090 -3.0009 -2.9497 -2.9448 -0.3760 -0.3742 -0.3391 -0.3359 -0.3313 -0.3286 -0.2744 -0.2709 -0.1209 -0.1190 -0.0444 -0.0433 0.2143 0.2175 0.2336 0.2342 0.3044 0.3045 0.3180 0.3199 2.1723 2.1740 2.2657 2.2708 2.2846 2.2863 2.3599 2.3624 2.4216 2.4284 2.4970 2.5022 10.0984 10.0987 10.2348 10.2350 10.9585 10.9620 11.0437 11.0488 11.4361 11.4385 11.6847 11.6886 11.8692 11.8736 12.0472 12.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 23610 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8687 -24.8687 -24.8619 -24.8619 -20.5145 -20.5145 -20.5034 -20.5034 -16.1604 -16.1555 -16.1053 -16.1032 -16.0126 -16.0076 -16.0065 -16.0049 -15.9900 -15.9888 -15.9864 -15.9850 -8.5853 -8.5791 -8.5684 -8.5513 -8.3341 -8.3294 -8.3235 -8.3190 -8.3155 -8.3093 -8.2613 -8.2462 -5.5591 -5.5561 -5.2894 -5.2884 -3.3758 -3.3711 -3.3466 -3.3464 -3.2399 -3.2296 -3.1802 -3.1750 -3.1148 -3.1095 -3.0725 -3.0669 -0.4433 -0.4415 -0.3819 -0.3763 -0.3044 -0.3033 -0.1402 -0.1391 -0.0107 -0.0044 0.0853 0.0904 0.1683 0.1817 0.2941 0.2951 0.4376 0.4441 0.4815 0.4870 2.1390 2.1468 2.1868 2.1909 2.2470 2.2510 2.3142 2.3241 2.4351 2.4374 2.5554 2.5560 9.0920 9.0932 10.3965 10.3990 10.9824 10.9842 11.2687 11.2747 11.4464 11.4496 11.4972 11.5037 11.7618 11.7689 11.8769 11.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1986 ( 23579 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8670 -24.8670 -24.8636 -24.8636 -20.5118 -20.5118 -20.5062 -20.5062 -16.1470 -16.1431 -16.1191 -16.1175 -16.0108 -16.0079 -16.0055 -16.0049 -15.9894 -15.9885 -15.9867 -15.9858 -8.5793 -8.5756 -8.5677 -8.5570 -8.3324 -8.3293 -8.3154 -8.3149 -8.3054 -8.3026 -8.2770 -8.2667 -5.4967 -5.4946 -5.3621 -5.3613 -3.3788 -3.3720 -3.3549 -3.3509 -3.2287 -3.2267 -3.1866 -3.1753 -3.0997 -3.0950 -3.0689 -3.0666 -0.4063 -0.4049 -0.3310 -0.3289 -0.2459 -0.2450 -0.1968 -0.1962 -0.0597 -0.0560 0.0192 0.0223 0.2456 0.2544 0.3258 0.3306 0.3908 0.3930 0.4268 0.4294 2.1451 2.1520 2.1901 2.1907 2.2669 2.2751 2.3343 2.3403 2.4218 2.4303 2.5412 2.5486 9.3183 9.3189 9.9118 9.9128 11.0790 11.0818 11.1900 11.1960 11.6110 11.6153 11.6660 11.6739 11.8161 11.8232 11.9266 11.9307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 23580 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8674 -24.8674 -24.8611 -24.8611 -20.5087 -20.5087 -20.5008 -20.5008 -16.1467 -16.1417 -16.1175 -16.1140 -16.0285 -16.0260 -16.0201 -16.0176 -16.0014 -16.0007 -15.9945 -15.9938 -8.5836 -8.5783 -8.5678 -8.5531 -8.3381 -8.3350 -8.3213 -8.3149 -8.3081 -8.3035 -8.2578 -8.2486 -5.4294 -5.4276 -5.3279 -5.3274 -3.3918 -3.3883 -3.3169 -3.3116 -3.1952 -3.1901 -3.1200 -3.1156 -3.0226 -3.0192 -2.9868 -2.9836 -0.4797 -0.4782 -0.3922 -0.3876 -0.2901 -0.2861 -0.2360 -0.2323 -0.0858 -0.0837 -0.0133 -0.0056 0.1884 0.1980 0.2362 0.2433 0.3148 0.3246 0.3827 0.3913 2.1406 2.1433 2.1844 2.1907 2.3090 2.3128 2.3685 2.3771 2.3973 2.3998 2.5634 2.5644 9.8650 9.8664 10.4334 10.4367 10.9318 10.9329 10.9990 11.0050 11.3957 11.4022 11.5827 11.5913 11.8382 11.8433 11.8830 11.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1986 ( 23578 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8658 -24.8658 -24.8627 -24.8627 -20.5067 -20.5067 -20.5028 -20.5028 -16.1395 -16.1362 -16.1243 -16.1232 -16.0260 -16.0242 -16.0204 -16.0186 -16.0002 -15.9994 -15.9955 -15.9947 -8.5826 -8.5796 -8.5622 -8.5548 -8.3413 -8.3394 -8.3110 -8.3091 -8.2980 -8.2964 -8.2718 -8.2655 -5.4059 -5.4047 -5.3551 -5.3547 -3.3708 -3.3679 -3.3294 -3.3267 -3.1862 -3.1814 -3.1342 -3.1312 -3.0175 -3.0107 -2.9879 -2.9831 -0.4358 -0.4334 -0.3648 -0.3624 -0.3022 -0.2985 -0.2638 -0.2613 -0.0893 -0.0861 -0.0179 -0.0125 0.1851 0.1916 0.2431 0.2483 0.2928 0.2972 0.3549 0.3599 2.1916 2.1968 2.2554 2.2591 2.2993 2.3033 2.3487 2.3515 2.4110 2.4181 2.4870 2.4920 9.9637 9.9645 10.2374 10.2396 10.9465 10.9470 11.0137 11.0155 11.5549 11.5587 11.6553 11.6607 11.8552 11.8589 11.9658 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 23556 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8669 -24.8669 -24.8609 -24.8609 -20.5033 -20.5033 -20.5033 -20.5033 -16.1332 -16.1290 -16.1290 -16.1255 -16.0288 -16.0288 -16.0190 -16.0116 -16.0116 -16.0110 -16.0035 -16.0035 -8.5818 -8.5818 -8.5584 -8.5584 -8.3404 -8.3404 -8.3095 -8.3094 -8.3084 -8.3084 -8.2542 -8.2542 -5.3617 -5.3617 -5.3589 -5.3584 -3.3450 -3.3290 -3.3290 -3.3243 -3.2347 -3.2347 -3.0258 -3.0164 -3.0164 -3.0042 -3.0033 -3.0033 -0.5517 -0.5517 -0.3897 -0.3841 -0.3841 -0.3822 -0.2427 -0.2427 -0.0250 -0.0250 0.1191 0.1191 0.1475 0.1692 0.1692 0.1696 0.3034 0.3138 0.3138 0.3201 2.1338 2.1338 2.2398 2.2552 2.2552 2.2556 2.3988 2.4105 2.4105 2.4150 2.5551 2.5551 10.2283 10.2283 10.2306 10.2338 10.9579 10.9603 10.9603 10.9631 11.2832 11.2832 11.7246 11.7406 11.7406 11.7442 11.9310 11.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1986 ( 23535 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8654 -24.8654 -24.8624 -24.8624 -20.5033 -20.5033 -20.5033 -20.5033 -16.1327 -16.1306 -16.1299 -16.1289 -16.0269 -16.0269 -16.0155 -16.0135 -16.0135 -16.0115 -16.0026 -16.0019 -8.5867 -8.5848 -8.5544 -8.5529 -8.3492 -8.3469 -8.3029 -8.3013 -8.2971 -8.2963 -8.2679 -8.2673 -5.3621 -5.3617 -5.3589 -5.3586 -3.3431 -3.3343 -3.3315 -3.3286 -3.1825 -3.1825 -3.0713 -3.0713 -3.0156 -3.0047 -3.0027 -3.0001 -0.4900 -0.4858 -0.3758 -0.3722 -0.3461 -0.3399 -0.3385 -0.3348 0.0336 0.0393 0.0716 0.0756 0.0983 0.1024 0.1492 0.1522 0.2814 0.2893 0.3515 0.3578 2.2353 2.2359 2.2640 2.2731 2.2852 2.2909 2.3875 2.3926 2.4050 2.4071 2.4471 2.4478 10.1792 10.1829 10.2002 10.2036 10.9406 10.9408 10.9913 10.9921 11.4958 11.4976 11.7377 11.7427 11.8556 11.8576 11.9738 11.9765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.0000 ( 23580 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8674 -24.8674 -24.8611 -24.8611 -20.5087 -20.5087 -20.5008 -20.5008 -16.1466 -16.1418 -16.1172 -16.1143 -16.0291 -16.0252 -16.0200 -16.0169 -16.0027 -16.0010 -15.9945 -15.9932 -8.5856 -8.5761 -8.5668 -8.5543 -8.3384 -8.3358 -8.3185 -8.3142 -8.3102 -8.3039 -8.2565 -8.2498 -5.4294 -5.4278 -5.3280 -5.3271 -3.3991 -3.3956 -3.2953 -3.2879 -3.2207 -3.2111 -3.0900 -3.0802 -3.0750 -3.0684 -2.9601 -2.9583 -0.4683 -0.4669 -0.3588 -0.3571 -0.3445 -0.3404 -0.2424 -0.2394 -0.0736 -0.0706 -0.0070 -0.0031 0.1722 0.1882 0.2648 0.2774 0.3001 0.3067 0.3827 0.3878 2.1259 2.1294 2.2080 2.2162 2.2970 2.3029 2.3676 2.3788 2.3961 2.4053 2.5619 2.5627 9.8656 9.8675 10.3954 10.3983 10.8910 10.8913 11.2006 11.2029 11.3777 11.3859 11.4756 11.4771 11.7939 11.8018 11.9271 11.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.1986 ( 23578 PWs) bands (ev): -39.7599 -39.7599 -39.7599 -39.7599 -24.8658 -24.8658 -24.8627 -24.8627 -20.5067 -20.5067 -20.5028 -20.5028 -16.1395 -16.1363 -16.1242 -16.1234 -16.0265 -16.0237 -16.0202 -16.0186 -16.0007 -15.9993 -15.9955 -15.9943 -8.5834 -8.5788 -8.5615 -8.5555 -8.3414 -8.3393 -8.3110 -8.3089 -8.2991 -8.2959 -8.2710 -8.2659 -5.4059 -5.4047 -5.3552 -5.3545 -3.3754 -3.3712 -3.3215 -3.3211 -3.1913 -3.1884 -3.1319 -3.1235 -3.0298 -3.0226 -2.9767 -2.9735 -0.4290 -0.4267 -0.3627 -0.3606 -0.3145 -0.3112 -0.2645 -0.2630 -0.0759 -0.0752 -0.0160 -0.0123 0.1759 0.1862 0.2179 0.2214 0.3159 0.3256 0.3538 0.3591 2.1845 2.1878 2.2667 2.2721 2.2931 2.2959 2.3694 2.3749 2.3945 2.4005 2.4851 2.4899 9.9645 9.9654 10.2246 10.2261 10.9297 10.9313 11.0606 11.0636 11.5373 11.5403 11.6510 11.6543 11.8251 11.8293 11.9943 11.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 5.6978 ev ! total energy = -449.15686739 Ry Harris-Foulkes estimate = -449.15686740 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.56895089 Ry hartree contribution = 152.34465465 Ry xc contribution = -101.55566878 Ry ewald contribution = -267.37690238 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file KLiSO4.save init_run : 10.46s CPU 5.73s WALL ( 1 calls) electrons : 407.85s CPU 271.64s WALL ( 1 calls) Called by init_run: wfcinit : 8.47s CPU 4.51s WALL ( 1 calls) potinit : 0.36s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 327.42s CPU 227.14s WALL ( 23 calls) sum_band : 67.48s CPU 36.75s WALL ( 23 calls) v_of_rho : 0.45s CPU 0.25s WALL ( 24 calls) v_h : 0.02s CPU 0.01s WALL ( 24 calls) v_xc : 0.43s CPU 0.23s WALL ( 24 calls) newd : 12.00s CPU 7.27s WALL ( 24 calls) mix_rho : 0.68s CPU 0.35s WALL ( 23 calls) Called by c_bands: init_us_2 : 3.20s CPU 1.64s WALL ( 752 calls) cegterg : 298.54s CPU 212.04s WALL ( 368 calls) Called by sum_band: sum_band:bec : 7.12s CPU 3.62s WALL ( 368 calls) addusdens : 7.32s CPU 4.93s WALL ( 23 calls) Called by *egterg: h_psi : 190.77s CPU 123.97s WALL ( 1588 calls) s_psi : 21.23s CPU 14.40s WALL ( 1588 calls) g_psi : 0.67s CPU 0.51s WALL ( 1204 calls) cdiaghg : 31.13s CPU 29.17s WALL ( 1572 calls) cegterg:over : 13.70s CPU 13.64s WALL ( 1204 calls) cegterg:upda : 19.02s CPU 14.81s WALL ( 1204 calls) cegterg:last : 4.47s CPU 4.41s WALL ( 369 calls) cdiaghg:chol : 1.72s CPU 1.73s WALL ( 1572 calls) cdiaghg:inve : 1.26s CPU 1.25s WALL ( 1572 calls) cdiaghg:para : 2.32s CPU 2.21s WALL ( 3144 calls) Called by h_psi: h_psi:vloc : 138.31s CPU 89.43s WALL ( 1588 calls) h_psi:vnl : 49.74s CPU 32.87s WALL ( 1588 calls) add_vuspsi : 24.06s CPU 15.84s WALL ( 1588 calls) General routines calbec : 39.82s CPU 24.27s WALL ( 1956 calls) fft : 0.75s CPU 0.40s WALL ( 452 calls) fftw : 155.65s CPU 97.38s WALL ( 460716 calls) Parallel routines fft_scatter : 85.84s CPU 55.04s WALL ( 461168 calls) PWSCF : 7m 6.17s CPU 4m50.64s WALL This run was terminated on: 22: 6:31 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=