Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:18:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 23 6 1981 889 136 Max 40 24 7 1990 918 143 Sum 2853 1683 483 142955 64855 10033 bravais-lattice index = 14 lattice parameter (alat) = 11.6379 a.u. unit-cell volume = 1827.1255 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 11.637892 celldm(2)= 1.000000 celldm(3)= 1.213443 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.295737 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.295737 0.955269 0.000000 ) a(3) = ( 0.000000 0.000000 1.213443 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.309585 -0.000000 ) b(2) = ( 0.000000 1.046825 -0.000000 ) b(3) = ( 0.000000 0.000000 0.824101 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2747004), wk = 0.0416667 k( 3) = ( 0.0000000 0.2617063 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2617063 0.2747004), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5234125 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5234125 0.2747004), wk = 0.0416667 k( 7) = ( 0.2500000 0.0773962 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0773962 0.2747004), wk = 0.0416667 k( 9) = ( 0.2500000 0.3391025 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3391025 0.2747004), wk = 0.0416667 k( 11) = ( 0.2500000 -0.4460163 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4460163 0.2747004), wk = 0.0416667 k( 13) = ( 0.2500000 -0.1843101 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1843101 0.2747004), wk = 0.0416667 k( 15) = ( -0.5000000 -0.1547924 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.1547924 0.2747004), wk = 0.0416667 k( 17) = ( -0.5000000 0.1069139 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.1069139 0.2747004), wk = 0.0416667 k( 19) = ( -0.5000000 -0.6782050 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.6782050 0.2747004), wk = 0.0416667 k( 21) = ( 0.0000000 -0.2617063 0.2747004), wk = 0.0416667 k( 22) = ( -0.2500000 -0.0773962 0.2747004), wk = 0.0416667 k( 23) = ( -0.2500000 -0.3391025 0.2747004), wk = 0.0416667 k( 24) = ( -0.2500000 0.4460163 0.2747004), wk = 0.0416667 k( 25) = ( -0.2500000 0.1843101 0.2747004), wk = 0.0416667 k( 26) = ( 0.5000000 -0.1069139 0.2747004), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0416667 k( 22) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 23) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0416667 Dense grid: 142955 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 64855 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 228, 86) NL pseudopotentials 0.59 Mb ( 114, 340) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 1983) G-vector shells 0.01 Mb ( 1011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 228, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.89 Mb ( 340, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.92448, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 5.3 total cpu time spent up to now is 30.4 secs total energy = -361.18037962 Ry Harris-Foulkes estimate = -361.37595430 Ry estimated scf accuracy < 0.34051287 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 3.9 total cpu time spent up to now is 42.4 secs total energy = -361.24206780 Ry Harris-Foulkes estimate = -361.31916248 Ry estimated scf accuracy < 0.13925822 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.2 total cpu time spent up to now is 52.8 secs total energy = -361.27672919 Ry Harris-Foulkes estimate = -361.28236709 Ry estimated scf accuracy < 0.01193355 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 6.8 total cpu time spent up to now is 66.6 secs total energy = -361.27967509 Ry Harris-Foulkes estimate = -361.28059273 Ry estimated scf accuracy < 0.00208567 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 5.5 total cpu time spent up to now is 79.4 secs total energy = -361.28015481 Ry Harris-Foulkes estimate = -361.28019979 Ry estimated scf accuracy < 0.00012976 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.80E-07, avg # of iterations = 2.7 total cpu time spent up to now is 89.5 secs total energy = -361.28018974 Ry Harris-Foulkes estimate = -361.28018647 Ry estimated scf accuracy < 0.00000393 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 101.8 secs total energy = -361.28019174 Ry Harris-Foulkes estimate = -361.28019156 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 112.0 secs total energy = -361.28019191 Ry Harris-Foulkes estimate = -361.28019185 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 124.3 secs total energy = -361.28019192 Ry Harris-Foulkes estimate = -361.28019193 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 133.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8101 PWs) bands (ev): -25.6043 -25.6043 -25.5930 -25.5930 -25.0815 -25.0815 -25.0763 -25.0763 -11.0038 -11.0038 -10.9236 -10.9236 -9.3227 -9.3227 -9.2842 -9.2842 -9.0913 -9.0913 -9.0476 -9.0476 -9.0273 -9.0273 -8.9887 -8.9887 -8.8135 -8.8135 -8.7674 -8.7674 -8.5790 -8.5790 -8.5524 -8.5524 -8.5229 -8.5229 -8.4933 -8.4933 -7.8690 -7.8690 -7.7438 -7.7438 -5.4577 -5.4577 -5.0712 -5.0712 -0.7573 -0.7573 -0.5090 -0.5090 -0.1723 -0.1723 0.2079 0.2079 0.6893 0.6893 0.8055 0.8055 2.6327 2.6327 2.6405 2.6405 2.7248 2.7248 2.7468 2.7468 3.3427 3.3427 3.4873 3.4873 4.1037 4.1037 4.1932 4.1932 5.9850 5.9850 7.0399 7.0399 7.0915 7.0915 7.5337 7.5337 8.3702 8.3702 8.8522 8.8522 9.2037 9.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2747 ( 8083 PWs) bands (ev): -25.6014 -25.6014 -25.5958 -25.5958 -25.0802 -25.0802 -25.0776 -25.0776 -10.9887 -10.9887 -10.9489 -10.9489 -9.3140 -9.3140 -9.2945 -9.2945 -9.0772 -9.0772 -9.0526 -9.0526 -9.0209 -9.0208 -9.0015 -9.0015 -8.7957 -8.7957 -8.7741 -8.7741 -8.5486 -8.5486 -8.5460 -8.5460 -8.5305 -8.5305 -8.5040 -8.5040 -7.8403 -7.8403 -7.7779 -7.7779 -5.3831 -5.3831 -5.1909 -5.1909 -0.6153 -0.6153 -0.3241 -0.3241 -0.3108 -0.3108 0.0561 0.0561 0.6828 0.6828 0.7360 0.7360 2.6117 2.6117 2.6529 2.6529 2.6884 2.6884 2.7010 2.7010 3.4092 3.4092 3.4920 3.4920 4.1865 4.1865 4.2616 4.2616 6.2773 6.2773 6.8629 6.8629 7.2373 7.2373 7.8462 7.8462 7.8625 7.8625 8.4523 8.4523 9.4182 9.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2617-0.0000 ( 8106 PWs) bands (ev): -25.6041 -25.6041 -25.5930 -25.5930 -25.0815 -25.0815 -25.0763 -25.0763 -11.0050 -11.0042 -10.9438 -10.9429 -9.3503 -9.3307 -9.2897 -9.2792 -9.1165 -9.1060 -9.0591 -9.0450 -9.0304 -9.0146 -8.9927 -8.9919 -8.8100 -8.8007 -8.7740 -8.7666 -8.5829 -8.5691 -8.5570 -8.5501 -8.5260 -8.5216 -8.5003 -8.4945 -7.8046 -7.7983 -7.7423 -7.7416 -5.3774 -5.3763 -5.0755 -5.0748 -0.8806 -0.8747 -0.3757 -0.3734 -0.1799 -0.1715 0.2396 0.2448 0.6245 0.6313 0.7036 0.7180 2.4414 2.4586 2.5746 2.5774 2.6723 2.6924 2.8422 2.8504 3.1597 3.1807 3.3071 3.3278 4.1758 4.1775 4.3106 4.3134 6.3878 6.3946 7.1258 7.1349 7.3361 7.3451 7.7379 7.7485 8.2625 8.2713 8.9108 8.9123 9.2717 9.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2617 0.2747 ( 8089 PWs) bands (ev): -25.6013 -25.6013 -25.5957 -25.5957 -25.0802 -25.0802 -25.0775 -25.0775 -10.9944 -10.9939 -10.9640 -10.9635 -9.3336 -9.3197 -9.3045 -9.2923 -9.1014 -9.0916 -9.0635 -9.0536 -9.0303 -9.0148 -8.9970 -8.9936 -8.7960 -8.7896 -8.7741 -8.7692 -8.5613 -8.5543 -8.5480 -8.5396 -8.5299 -8.5261 -8.5079 -8.5037 -7.7942 -7.7886 -7.7630 -7.7604 -5.3158 -5.3149 -5.1648 -5.1641 -0.8077 -0.8039 -0.5551 -0.5548 -0.0168 -0.0112 0.1837 0.1868 0.6373 0.6385 0.6849 0.6935 2.5471 2.5635 2.6043 2.6085 2.7009 2.7073 2.7766 2.7817 3.1643 3.1707 3.2624 3.2731 4.2148 4.2168 4.2762 4.2794 6.5069 6.5117 6.9402 6.9419 7.4737 7.4813 7.8403 7.8418 8.3219 8.3286 8.6207 8.6232 9.4124 9.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5234 0.0000 ( 8142 PWs) bands (ev): -25.6040 -25.6040 -25.5930 -25.5930 -25.0815 -25.0815 -25.0763 -25.0763 -10.9886 -10.9886 -10.9802 -10.9802 -9.3595 -9.3595 -9.2841 -9.2841 -9.1257 -9.1257 -9.0445 -9.0445 -9.0337 -9.0337 -8.9902 -8.9902 -8.7873 -8.7873 -8.7862 -8.7862 -8.5744 -8.5744 -8.5505 -8.5505 -8.5280 -8.5280 -8.5011 -8.5011 -7.7482 -7.7482 -7.7299 -7.7299 -5.1925 -5.1925 -5.1831 -5.1831 -0.7345 -0.7345 -0.7203 -0.7203 0.1743 0.1743 0.1860 0.1860 0.5680 0.5680 0.5702 0.5702 2.3891 2.3891 2.5258 2.5258 2.5882 2.5882 2.7948 2.7948 3.1195 3.1195 3.1484 3.1484 4.2277 4.2277 4.4448 4.4448 7.1379 7.1379 7.1953 7.1953 7.3731 7.3731 7.4719 7.4719 8.8785 8.8785 8.9914 8.9914 9.2380 9.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5234 0.2747 ( 8094 PWs) bands (ev): -25.6012 -25.6012 -25.5957 -25.5957 -25.0802 -25.0802 -25.0775 -25.0775 -10.9916 -10.9906 -10.9874 -10.9865 -9.3447 -9.3372 -9.3121 -9.2947 -9.1102 -9.1081 -9.0733 -9.0627 -9.0303 -9.0055 -8.9969 -8.9871 -8.7877 -8.7828 -8.7780 -8.7738 -8.5615 -8.5598 -8.5436 -8.5386 -8.5340 -8.5301 -8.5073 -8.5068 -7.7524 -7.7477 -7.7433 -7.7386 -5.1947 -5.1946 -5.1895 -5.1895 -0.8172 -0.8133 -0.8092 -0.8053 0.2323 0.2381 0.2382 0.2410 0.5906 0.5923 0.5962 0.5988 2.5663 2.5799 2.6050 2.6079 2.7027 2.7097 2.7445 2.7460 2.9972 2.9992 3.0276 3.0330 4.2212 4.2256 4.3332 4.3374 6.7954 6.7989 6.8197 6.8235 7.8806 7.8937 7.9320 7.9458 8.8823 8.8826 9.0159 9.0169 9.2102 9.2138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0774-0.0000 ( 8106 PWs) bands (ev): -25.6041 -25.6041 -25.5930 -25.5930 -25.0815 -25.0815 -25.0763 -25.0763 -11.0050 -11.0042 -10.9438 -10.9429 -9.3503 -9.3307 -9.2897 -9.2792 -9.1165 -9.1060 -9.0591 -9.0450 -9.0304 -9.0146 -8.9927 -8.9919 -8.8100 -8.8007 -8.7740 -8.7666 -8.5829 -8.5691 -8.5570 -8.5501 -8.5260 -8.5216 -8.5003 -8.4945 -7.8046 -7.7983 -7.7423 -7.7416 -5.3774 -5.3763 -5.0755 -5.0748 -0.8806 -0.8747 -0.3757 -0.3734 -0.1799 -0.1715 0.2396 0.2448 0.6245 0.6313 0.7036 0.7180 2.4414 2.4586 2.5746 2.5774 2.6723 2.6924 2.8422 2.8504 3.1597 3.1807 3.3071 3.3278 4.1758 4.1775 4.3106 4.3134 6.3878 6.3946 7.1258 7.1349 7.3361 7.3451 7.7379 7.7485 8.2625 8.2713 8.9108 8.9123 9.2717 9.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0774 0.2747 ( 8089 PWs) bands (ev): -25.6013 -25.6013 -25.5957 -25.5957 -25.0802 -25.0802 -25.0775 -25.0775 -10.9944 -10.9939 -10.9640 -10.9635 -9.3336 -9.3197 -9.3045 -9.2923 -9.1014 -9.0916 -9.0635 -9.0536 -9.0303 -9.0148 -8.9970 -8.9936 -8.7960 -8.7896 -8.7741 -8.7692 -8.5613 -8.5543 -8.5480 -8.5396 -8.5299 -8.5261 -8.5079 -8.5037 -7.7942 -7.7886 -7.7630 -7.7604 -5.3158 -5.3149 -5.1648 -5.1641 -0.8077 -0.8039 -0.5551 -0.5548 -0.0168 -0.0112 0.1837 0.1868 0.6373 0.6386 0.6849 0.6934 2.5471 2.5635 2.6043 2.6085 2.7009 2.7073 2.7766 2.7817 3.1643 3.1707 3.2624 3.2731 4.2148 4.2168 4.2762 4.2794 6.5069 6.5117 6.9402 6.9419 7.4737 7.4813 7.8403 7.8418 8.3219 8.3286 8.6207 8.6233 9.4125 9.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3391-0.0000 ( 8098 PWs) bands (ev): -25.6040 -25.6040 -25.5929 -25.5929 -25.0815 -25.0815 -25.0762 -25.0762 -10.9921 -10.9914 -10.9785 -10.9771 -9.3741 -9.3492 -9.2801 -9.2692 -9.1347 -9.1294 -9.0447 -9.0419 -9.0246 -9.0191 -8.9974 -8.9606 -8.8356 -8.8335 -8.7623 -8.7594 -8.6235 -8.5984 -8.5705 -8.5473 -8.5040 -8.4959 -8.4856 -8.4847 -7.7462 -7.7458 -7.7399 -7.7289 -5.1898 -5.1881 -5.1861 -5.1859 -0.7459 -0.7417 -0.7081 -0.7030 0.1643 0.1720 0.1831 0.1923 0.5035 0.5051 0.6313 0.6325 2.3978 2.4213 2.4878 2.5117 2.6028 2.6074 2.7906 2.7954 3.0942 3.1195 3.1471 3.1743 4.2420 4.2436 4.4305 4.4316 7.0410 7.0442 7.2514 7.2632 7.4099 7.4180 7.4207 7.4235 8.5400 8.5444 8.8802 8.8805 9.4942 9.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3391 0.2747 ( 8094 PWs) bands (ev): -25.6012 -25.6012 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -10.9931 -10.9930 -10.9864 -10.9855 -9.3463 -9.3345 -9.2958 -9.2876 -9.1122 -9.1089 -9.0654 -9.0622 -9.0229 -9.0098 -9.0038 -8.9960 -8.8127 -8.8125 -8.7553 -8.7540 -8.6093 -8.5973 -8.5548 -8.5407 -8.5060 -8.4982 -8.4881 -8.4869 -7.7529 -7.7526 -7.7433 -7.7381 -5.1928 -5.1917 -5.1913 -5.1911 -0.8184 -0.8165 -0.7993 -0.7972 0.2262 0.2303 0.2347 0.2383 0.5593 0.5607 0.6232 0.6233 2.5900 2.6090 2.6327 2.6467 2.6569 2.6649 2.7493 2.7572 2.9924 3.0143 3.0150 3.0383 4.2307 4.2319 4.3286 4.3289 6.7465 6.7474 6.8339 6.8368 7.8936 7.8956 7.9242 7.9284 8.6684 8.6691 8.6729 8.6734 9.5189 9.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4460 0.0000 ( 8115 PWs) bands (ev): -25.6039 -25.6039 -25.5930 -25.5930 -25.0814 -25.0814 -25.0762 -25.0762 -11.0457 -11.0451 -10.9557 -10.9544 -9.3556 -9.3414 -9.3040 -9.2846 -9.1432 -9.1099 -9.0861 -9.0589 -9.0297 -9.0261 -8.9923 -8.9707 -8.8108 -8.8035 -8.7720 -8.7639 -8.5946 -8.5870 -8.5711 -8.5510 -8.5104 -8.4987 -8.4783 -8.4672 -7.7112 -7.7073 -7.6812 -7.6733 -5.3840 -5.3831 -5.0489 -5.0476 -0.8880 -0.8820 -0.3357 -0.3329 -0.2192 -0.2111 0.1713 0.1754 0.4684 0.4767 0.6411 0.6540 2.4452 2.4632 2.6772 2.6791 2.7110 2.7322 2.7922 2.8033 3.0793 3.0977 3.3582 3.3772 4.1199 4.1205 4.4409 4.4451 6.2753 6.2777 7.0613 7.0681 7.4119 7.4150 7.9892 7.9930 8.6840 8.6890 9.0588 9.0593 9.3782 9.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4460 0.2747 ( 8110 PWs) bands (ev): -25.6011 -25.6011 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0284 -11.0280 -10.9837 -10.9828 -9.3375 -9.3315 -9.3045 -9.2887 -9.1221 -9.1116 -9.0739 -9.0620 -9.0331 -9.0226 -9.0102 -8.9952 -8.8015 -8.7980 -8.7647 -8.7609 -8.5926 -8.5893 -8.5554 -8.5450 -8.5055 -8.4942 -8.4815 -8.4729 -7.7072 -7.7023 -7.6891 -7.6827 -5.3159 -5.3154 -5.1480 -5.1471 -0.8049 -0.8011 -0.5289 -0.5286 -0.0592 -0.0538 0.1173 0.1199 0.5248 0.5291 0.5905 0.6013 2.5842 2.6015 2.6523 2.6619 2.7101 2.7141 2.8077 2.8105 3.0926 3.0964 3.2515 3.2653 4.1893 4.1906 4.3400 4.3433 6.4393 6.4402 6.9723 6.9743 7.4761 7.4803 7.9800 7.9825 8.6535 8.6581 8.8802 8.8824 9.3142 9.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843-0.0000 ( 8093 PWs) bands (ev): -25.6040 -25.6040 -25.5930 -25.5930 -25.0814 -25.0814 -25.0762 -25.0762 -11.0432 -11.0424 -10.9367 -10.9366 -9.3355 -9.3140 -9.3077 -9.3009 -9.1219 -9.1041 -9.0745 -9.0611 -9.0305 -9.0149 -8.9962 -8.9945 -8.8030 -8.7893 -8.7817 -8.7655 -8.5789 -8.5764 -8.5471 -8.5436 -8.5248 -8.5188 -8.4909 -8.4718 -7.7739 -7.7738 -7.6721 -7.6721 -5.4779 -5.4778 -5.0348 -5.0329 -0.7685 -0.7685 -0.5404 -0.5341 -0.1455 -0.1452 0.1620 0.1629 0.5393 0.5543 0.7070 0.7306 2.6311 2.6362 2.6633 2.6693 2.7361 2.7395 2.7560 2.7613 3.2809 3.2818 3.5707 3.5720 4.0364 4.0403 4.3135 4.3158 5.8675 5.8713 6.9833 6.9867 7.1697 7.1737 8.0766 8.0805 8.3608 8.3641 8.8875 8.8881 9.3452 9.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843 0.2747 ( 8110 PWs) bands (ev): -25.6013 -25.6013 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0221 -11.0215 -10.9692 -10.9689 -9.3247 -9.3087 -9.3086 -9.3009 -9.1023 -9.0970 -9.0682 -9.0627 -9.0302 -9.0296 -9.0048 -8.9994 -8.7911 -8.7819 -8.7807 -8.7704 -8.5670 -8.5626 -8.5512 -8.5461 -8.5192 -8.5090 -8.4961 -8.4817 -7.7483 -7.7482 -7.6976 -7.6976 -5.3912 -5.3907 -5.1706 -5.1691 -0.6175 -0.6174 -0.3414 -0.3352 -0.3068 -0.3067 0.0109 0.0143 0.5613 0.5645 0.6398 0.6547 2.6031 2.6074 2.6831 2.6855 2.6954 2.6964 2.7380 2.7383 3.3543 3.3563 3.5087 3.5106 4.1446 4.1486 4.2911 4.2940 6.2310 6.2338 6.9072 6.9084 7.2312 7.2330 7.9203 7.9212 8.2500 8.2521 8.5701 8.5713 9.4016 9.4031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1548 0.0000 ( 8142 PWs) bands (ev): -25.6040 -25.6040 -25.5930 -25.5930 -25.0815 -25.0815 -25.0763 -25.0763 -10.9886 -10.9886 -10.9802 -10.9802 -9.3595 -9.3595 -9.2841 -9.2841 -9.1257 -9.1257 -9.0445 -9.0445 -9.0337 -9.0337 -8.9902 -8.9902 -8.7873 -8.7873 -8.7862 -8.7862 -8.5744 -8.5744 -8.5505 -8.5505 -8.5280 -8.5280 -8.5011 -8.5011 -7.7482 -7.7482 -7.7299 -7.7299 -5.1925 -5.1925 -5.1831 -5.1831 -0.7345 -0.7345 -0.7203 -0.7203 0.1743 0.1743 0.1860 0.1860 0.5680 0.5680 0.5702 0.5702 2.3891 2.3891 2.5258 2.5258 2.5882 2.5882 2.7948 2.7948 3.1195 3.1195 3.1484 3.1484 4.2277 4.2277 4.4448 4.4448 7.1379 7.1379 7.1953 7.1953 7.3731 7.3731 7.4719 7.4719 8.8785 8.8785 8.9914 8.9914 9.2380 9.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1548 0.2747 ( 8094 PWs) bands (ev): -25.6012 -25.6012 -25.5957 -25.5957 -25.0802 -25.0802 -25.0775 -25.0775 -10.9916 -10.9906 -10.9874 -10.9865 -9.3447 -9.3372 -9.3121 -9.2947 -9.1102 -9.1081 -9.0733 -9.0627 -9.0303 -9.0055 -8.9969 -8.9871 -8.7877 -8.7828 -8.7780 -8.7738 -8.5615 -8.5598 -8.5436 -8.5386 -8.5340 -8.5301 -8.5073 -8.5068 -7.7524 -7.7477 -7.7433 -7.7386 -5.1947 -5.1946 -5.1895 -5.1895 -0.8172 -0.8133 -0.8092 -0.8053 0.2323 0.2381 0.2382 0.2410 0.5906 0.5923 0.5962 0.5988 2.5663 2.5799 2.6050 2.6079 2.7027 2.7097 2.7445 2.7460 2.9972 2.9992 3.0276 3.0330 4.2212 4.2256 4.3332 4.3374 6.7954 6.7989 6.8197 6.8235 7.8806 7.8937 7.9320 7.9458 8.8823 8.8826 9.0159 9.0169 9.2101 9.2141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1069 0.0000 ( 8115 PWs) bands (ev): -25.6039 -25.6039 -25.5930 -25.5930 -25.0814 -25.0814 -25.0762 -25.0762 -11.0457 -11.0451 -10.9557 -10.9544 -9.3556 -9.3414 -9.3040 -9.2846 -9.1432 -9.1099 -9.0861 -9.0589 -9.0297 -9.0261 -8.9923 -8.9707 -8.8108 -8.8035 -8.7720 -8.7639 -8.5946 -8.5870 -8.5711 -8.5510 -8.5104 -8.4987 -8.4783 -8.4672 -7.7112 -7.7073 -7.6812 -7.6733 -5.3840 -5.3831 -5.0489 -5.0476 -0.8880 -0.8820 -0.3357 -0.3329 -0.2192 -0.2111 0.1713 0.1754 0.4684 0.4767 0.6411 0.6540 2.4452 2.4632 2.6772 2.6791 2.7110 2.7322 2.7922 2.8033 3.0793 3.0977 3.3582 3.3772 4.1199 4.1205 4.4409 4.4451 6.2753 6.2777 7.0613 7.0681 7.4119 7.4150 7.9892 7.9930 8.6840 8.6890 9.0588 9.0593 9.3782 9.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1069 0.2747 ( 8110 PWs) bands (ev): -25.6011 -25.6011 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0284 -11.0280 -10.9837 -10.9828 -9.3375 -9.3315 -9.3045 -9.2887 -9.1221 -9.1116 -9.0740 -9.0620 -9.0332 -9.0226 -9.0102 -8.9952 -8.8015 -8.7980 -8.7647 -8.7609 -8.5926 -8.5893 -8.5554 -8.5450 -8.5055 -8.4942 -8.4815 -8.4729 -7.7072 -7.7023 -7.6891 -7.6827 -5.3159 -5.3154 -5.1480 -5.1471 -0.8049 -0.8011 -0.5289 -0.5286 -0.0592 -0.0538 0.1173 0.1200 0.5248 0.5291 0.5905 0.6013 2.5842 2.6015 2.6523 2.6619 2.7101 2.7141 2.8077 2.8105 3.0926 3.0965 3.2515 3.2653 4.1893 4.1906 4.3400 4.3433 6.4393 6.4402 6.9723 6.9743 7.4761 7.4803 7.9800 7.9825 8.6535 8.6581 8.8801 8.8824 9.3142 9.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6782 0.0000 ( 8106 PWs) bands (ev): -25.6037 -25.6037 -25.5930 -25.5930 -25.0814 -25.0814 -25.0762 -25.0762 -11.0826 -11.0826 -10.9477 -10.9477 -9.3413 -9.3413 -9.3245 -9.3245 -9.1228 -9.1228 -9.0823 -9.0823 -9.0271 -9.0271 -8.9679 -8.9679 -8.8025 -8.8025 -8.7730 -8.7730 -8.5807 -8.5807 -8.5621 -8.5621 -8.5035 -8.5035 -8.4581 -8.4581 -7.6754 -7.6754 -7.6188 -7.6188 -5.4902 -5.4902 -5.0001 -5.0001 -0.7787 -0.7787 -0.5317 -0.5317 -0.1193 -0.1193 0.0671 0.0671 0.4165 0.4165 0.6356 0.6356 2.6536 2.6536 2.6965 2.6965 2.7239 2.7239 2.7660 2.7660 3.2456 3.2456 3.6374 3.6374 4.0201 4.0201 4.4158 4.4158 5.7818 5.7818 6.8874 6.8874 7.2681 7.2681 8.3160 8.3160 8.7519 8.7519 8.7850 8.7850 9.5169 9.5169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6782 0.2747 ( 8094 PWs) bands (ev): -25.6010 -25.6010 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0554 -11.0554 -10.9885 -10.9885 -9.3212 -9.3212 -9.3112 -9.3112 -9.1056 -9.1056 -9.0688 -9.0687 -9.0539 -9.0539 -9.0033 -9.0033 -8.7898 -8.7898 -8.7759 -8.7759 -8.5730 -8.5730 -8.5629 -8.5629 -8.4891 -8.4891 -8.4650 -8.4650 -7.6598 -7.6598 -7.6316 -7.6316 -5.3929 -5.3929 -5.1488 -5.1488 -0.6190 -0.6190 -0.3402 -0.3402 -0.2899 -0.2899 -0.0449 -0.0449 0.4407 0.4407 0.5331 0.5331 2.6272 2.6272 2.6793 2.6793 2.7414 2.7414 2.7662 2.7662 3.3147 3.3147 3.5136 3.5136 4.1314 4.1314 4.3330 4.3330 6.1919 6.1919 6.9285 6.9285 7.2402 7.2402 7.9699 7.9699 8.6019 8.6019 8.6130 8.6130 9.5504 9.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2617 0.2747 ( 8089 PWs) bands (ev): -25.6013 -25.6013 -25.5957 -25.5957 -25.0802 -25.0802 -25.0775 -25.0775 -10.9944 -10.9939 -10.9640 -10.9635 -9.3336 -9.3197 -9.3045 -9.2923 -9.1014 -9.0916 -9.0635 -9.0536 -9.0303 -9.0148 -8.9970 -8.9936 -8.7960 -8.7896 -8.7741 -8.7692 -8.5613 -8.5543 -8.5480 -8.5396 -8.5299 -8.5261 -8.5079 -8.5037 -7.7942 -7.7886 -7.7630 -7.7604 -5.3158 -5.3149 -5.1648 -5.1641 -0.8077 -0.8039 -0.5551 -0.5548 -0.0168 -0.0112 0.1837 0.1868 0.6373 0.6386 0.6849 0.6934 2.5471 2.5635 2.6043 2.6085 2.7009 2.7073 2.7766 2.7817 3.1643 3.1707 3.2624 3.2731 4.2148 4.2168 4.2762 4.2794 6.5069 6.5117 6.9402 6.9419 7.4737 7.4813 7.8403 7.8418 8.3219 8.3286 8.6207 8.6232 9.4126 9.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0774 0.2747 ( 8089 PWs) bands (ev): -25.6013 -25.6013 -25.5957 -25.5957 -25.0802 -25.0802 -25.0775 -25.0775 -10.9944 -10.9939 -10.9640 -10.9635 -9.3336 -9.3197 -9.3045 -9.2923 -9.1014 -9.0916 -9.0635 -9.0536 -9.0303 -9.0148 -8.9970 -8.9936 -8.7960 -8.7896 -8.7741 -8.7692 -8.5613 -8.5543 -8.5480 -8.5396 -8.5299 -8.5261 -8.5079 -8.5037 -7.7942 -7.7886 -7.7630 -7.7604 -5.3158 -5.3149 -5.1648 -5.1641 -0.8077 -0.8039 -0.5551 -0.5548 -0.0168 -0.0112 0.1837 0.1868 0.6373 0.6385 0.6849 0.6935 2.5471 2.5635 2.6043 2.6085 2.7009 2.7073 2.7766 2.7817 3.1643 3.1707 3.2624 3.2731 4.2148 4.2168 4.2762 4.2794 6.5069 6.5117 6.9402 6.9419 7.4737 7.4813 7.8403 7.8418 8.3219 8.3286 8.6207 8.6232 9.4125 9.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3391 0.2747 ( 8094 PWs) bands (ev): -25.6012 -25.6012 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -10.9931 -10.9930 -10.9864 -10.9855 -9.3463 -9.3345 -9.2958 -9.2876 -9.1122 -9.1089 -9.0654 -9.0622 -9.0229 -9.0098 -9.0038 -8.9960 -8.8127 -8.8125 -8.7553 -8.7540 -8.6093 -8.5973 -8.5548 -8.5407 -8.5060 -8.4982 -8.4881 -8.4869 -7.7529 -7.7526 -7.7433 -7.7381 -5.1928 -5.1917 -5.1913 -5.1911 -0.8184 -0.8165 -0.7993 -0.7972 0.2262 0.2303 0.2347 0.2383 0.5593 0.5607 0.6232 0.6233 2.5900 2.6090 2.6327 2.6467 2.6569 2.6649 2.7493 2.7572 2.9924 3.0143 3.0150 3.0383 4.2307 4.2319 4.3286 4.3289 6.7465 6.7474 6.8339 6.8368 7.8936 7.8956 7.9242 7.9284 8.6684 8.6691 8.6729 8.6734 9.5190 9.5193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4460 0.2747 ( 8110 PWs) bands (ev): -25.6011 -25.6011 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0284 -11.0280 -10.9837 -10.9828 -9.3375 -9.3315 -9.3045 -9.2887 -9.1221 -9.1116 -9.0740 -9.0620 -9.0332 -9.0226 -9.0102 -8.9952 -8.8015 -8.7980 -8.7647 -8.7609 -8.5926 -8.5893 -8.5554 -8.5450 -8.5055 -8.4942 -8.4815 -8.4729 -7.7072 -7.7023 -7.6891 -7.6827 -5.3159 -5.3154 -5.1480 -5.1471 -0.8049 -0.8011 -0.5289 -0.5286 -0.0592 -0.0538 0.1173 0.1200 0.5248 0.5291 0.5905 0.6013 2.5842 2.6015 2.6523 2.6619 2.7101 2.7141 2.8077 2.8105 3.0926 3.0965 3.2515 3.2653 4.1893 4.1906 4.3400 4.3433 6.4393 6.4402 6.9723 6.9743 7.4761 7.4803 7.9800 7.9825 8.6535 8.6581 8.8801 8.8824 9.3142 9.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1843 0.2747 ( 8110 PWs) bands (ev): -25.6013 -25.6013 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0221 -11.0215 -10.9692 -10.9689 -9.3247 -9.3087 -9.3086 -9.3009 -9.1023 -9.0970 -9.0682 -9.0627 -9.0302 -9.0296 -9.0048 -8.9994 -8.7911 -8.7819 -8.7807 -8.7704 -8.5670 -8.5626 -8.5512 -8.5461 -8.5192 -8.5090 -8.4961 -8.4817 -7.7483 -7.7482 -7.6976 -7.6976 -5.3912 -5.3907 -5.1706 -5.1691 -0.6175 -0.6174 -0.3414 -0.3352 -0.3068 -0.3067 0.0109 0.0143 0.5613 0.5645 0.6398 0.6548 2.6031 2.6074 2.6831 2.6855 2.6954 2.6964 2.7380 2.7383 3.3543 3.3563 3.5086 3.5106 4.1446 4.1486 4.2911 4.2940 6.2310 6.2338 6.9072 6.9084 7.2312 7.2330 7.9203 7.9212 8.2500 8.2522 8.5701 8.5713 9.4016 9.4031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1069 0.2747 ( 8110 PWs) bands (ev): -25.6011 -25.6011 -25.5957 -25.5957 -25.0801 -25.0801 -25.0775 -25.0775 -11.0284 -11.0280 -10.9837 -10.9828 -9.3375 -9.3315 -9.3045 -9.2887 -9.1221 -9.1116 -9.0739 -9.0620 -9.0331 -9.0226 -9.0102 -8.9952 -8.8015 -8.7980 -8.7647 -8.7609 -8.5926 -8.5893 -8.5554 -8.5450 -8.5055 -8.4942 -8.4815 -8.4729 -7.7072 -7.7023 -7.6891 -7.6827 -5.3159 -5.3154 -5.1480 -5.1471 -0.8049 -0.8011 -0.5289 -0.5286 -0.0592 -0.0538 0.1173 0.1199 0.5248 0.5291 0.5905 0.6013 2.5842 2.6015 2.6523 2.6619 2.7101 2.7141 2.8077 2.8105 3.0926 3.0964 3.2515 3.2653 4.1893 4.1906 4.3400 4.3433 6.4393 6.4402 6.9723 6.9743 7.4761 7.4803 7.9800 7.9825 8.6535 8.6581 8.8802 8.8824 9.3142 9.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1766 ev ! total energy = -361.28019193 Ry Harris-Foulkes estimate = -361.28019193 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.67568123 Ry hartree contribution = 74.32917945 Ry xc contribution = -75.88256128 Ry ewald contribution = -260.05112886 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2S3.save init_run : 8.82s CPU 4.74s WALL ( 1 calls) electrons : 224.03s CPU 126.48s WALL ( 1 calls) Called by init_run: wfcinit : 7.19s CPU 3.82s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 184.52s CPU 105.58s WALL ( 11 calls) sum_band : 33.46s CPU 17.75s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.23s CPU 0.12s WALL ( 11 calls) newd : 5.87s CPU 3.03s WALL ( 11 calls) mix_rho : 0.20s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.26s WALL ( 598 calls) cegterg : 177.83s CPU 102.09s WALL ( 286 calls) Called by sum_band: sum_band:bec : 10.87s CPU 5.49s WALL ( 286 calls) addusdens : 1.20s CPU 0.78s WALL ( 11 calls) Called by *egterg: h_psi : 110.17s CPU 61.05s WALL ( 1390 calls) s_psi : 12.45s CPU 6.52s WALL ( 1390 calls) g_psi : 0.08s CPU 0.06s WALL ( 1078 calls) cdiaghg : 45.64s CPU 28.90s WALL ( 1338 calls) cegterg:over : 6.49s CPU 3.62s WALL ( 1078 calls) cegterg:upda : 4.09s CPU 2.24s WALL ( 1078 calls) cegterg:last : 0.90s CPU 0.70s WALL ( 286 calls) cdiaghg:chol : 2.07s CPU 1.27s WALL ( 1338 calls) cdiaghg:inve : 1.23s CPU 0.80s WALL ( 1338 calls) cdiaghg:para : 2.45s CPU 1.61s WALL ( 2676 calls) Called by h_psi: h_psi:vloc : 82.90s CPU 46.71s WALL ( 1390 calls) h_psi:vnl : 27.12s CPU 14.25s WALL ( 1390 calls) add_vuspsi : 16.58s CPU 8.68s WALL ( 1390 calls) General routines calbec : 14.59s CPU 7.63s WALL ( 1676 calls) fft : 0.76s CPU 0.38s WALL ( 335 calls) ffts : 0.10s CPU 0.06s WALL ( 88 calls) fftw : 94.01s CPU 52.77s WALL ( 314256 calls) interpolate : 0.23s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 68.50s CPU 38.03s WALL ( 314679 calls) PWSCF : 3m59.32s CPU 2m20.10s WALL This run was terminated on: 6:21:13 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=