Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:14 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 107 60 17 4630 1941 299 Max 108 61 18 4635 1966 302 Sum 3887 2181 625 166785 70395 10793 bravais-lattice index = 14 lattice parameter (alat) = 14.7795 a.u. unit-cell volume = 1669.5335 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 14.779547 celldm(2)= 0.683416 celldm(3)= 0.830233 celldm(4)= 0.411441 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.683416 0.000000 ) a(3) = ( 0.000000 0.341592 0.756705 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.463237 -0.660536 ) b(3) = ( 0.000000 0.000000 1.321520 ) PseudoPot. # 1 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3303799), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.6607599), wk = 0.0166667 k( 4) = ( 0.0000000 0.2926473 -0.1321071), wk = 0.0333333 k( 5) = ( 0.0000000 0.2926473 0.1982728), wk = 0.0333333 k( 6) = ( 0.0000000 0.2926473 -0.7928670), wk = 0.0333333 k( 7) = ( 0.0000000 0.2926473 -0.4624870), wk = 0.0333333 k( 8) = ( 0.0000000 0.5852947 -0.2642142), wk = 0.0333333 k( 9) = ( 0.0000000 0.5852947 0.0661657), wk = 0.0333333 k( 10) = ( 0.0000000 0.5852947 -0.9249741), wk = 0.0333333 k( 11) = ( 0.0000000 0.5852947 -0.5945942), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.3303799), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.6607599), wk = 0.0333333 k( 15) = ( 0.3333333 0.2926473 -0.1321071), wk = 0.0666667 k( 16) = ( 0.3333333 0.2926473 0.1982728), wk = 0.0666667 k( 17) = ( 0.3333333 0.2926473 -0.7928670), wk = 0.0666667 k( 18) = ( 0.3333333 0.2926473 -0.4624870), wk = 0.0666667 k( 19) = ( 0.3333333 0.5852947 -0.2642142), wk = 0.0666667 k( 20) = ( 0.3333333 0.5852947 0.0661657), wk = 0.0666667 k( 21) = ( 0.3333333 0.5852947 -0.9249741), wk = 0.0666667 k( 22) = ( 0.3333333 0.5852947 -0.5945942), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0333333 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667 k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667 k( 19) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0666667 k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667 k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667 Dense grid: 166785 G-vectors FFT dimensions: ( 90, 60, 72) Smooth grid: 70395 G-vectors FFT dimensions: ( 64, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 490, 86) NL pseudopotentials 0.81 Mb ( 245, 216) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4635) G-vector shells 0.03 Mb ( 4547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 490, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.57 Mb ( 216, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 71.99953, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.6 secs total energy = -232.33768968 Ry Harris-Foulkes estimate = -234.41084850 Ry estimated scf accuracy < 3.32293723 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 21.7 secs total energy = -232.76493768 Ry Harris-Foulkes estimate = -233.52939193 Ry estimated scf accuracy < 1.33629120 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 2.8 total cpu time spent up to now is 29.9 secs total energy = -233.06932243 Ry Harris-Foulkes estimate = -233.29105042 Ry estimated scf accuracy < 0.51803372 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 36.6 secs total energy = -233.16895267 Ry Harris-Foulkes estimate = -233.18880027 Ry estimated scf accuracy < 0.04300404 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44.9 secs total energy = -233.17890658 Ry Harris-Foulkes estimate = -233.18140151 Ry estimated scf accuracy < 0.00518597 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-06, avg # of iterations = 3.0 total cpu time spent up to now is 53.2 secs total energy = -233.18002661 Ry Harris-Foulkes estimate = -233.18005169 Ry estimated scf accuracy < 0.00008378 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 4.0 total cpu time spent up to now is 62.4 secs total energy = -233.18005161 Ry Harris-Foulkes estimate = -233.18005838 Ry estimated scf accuracy < 0.00001461 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -233.18005437 Ry Harris-Foulkes estimate = -233.18005556 Ry estimated scf accuracy < 0.00000240 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.8 total cpu time spent up to now is 77.7 secs total energy = -233.18005495 Ry Harris-Foulkes estimate = -233.18005541 Ry estimated scf accuracy < 0.00000128 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.4 secs total energy = -233.18005518 Ry Harris-Foulkes estimate = -233.18005517 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 94.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8765 PWs) bands (ev): -18.3971 -18.3971 -18.2826 -18.2826 -16.8983 -16.8983 -16.8813 -16.8813 -16.8479 -16.8479 -16.8439 -16.8439 -13.5980 -13.5980 -13.5509 -13.5509 -12.2794 -12.2794 -12.2024 -12.2024 -8.4322 -8.4322 -8.2237 -8.2237 -7.0678 -7.0678 -6.9546 -6.9546 -6.7820 -6.7820 -6.6678 -6.6678 -6.3831 -6.3831 -6.2366 -6.2366 -4.9206 -4.9206 -4.8590 -4.8590 -4.4887 -4.4887 -4.3366 -4.3366 -3.2073 -3.2073 -3.1747 -3.1747 -3.0474 -3.0474 -2.9084 -2.9084 -2.8915 -2.8915 -2.7689 -2.7689 -2.6849 -2.6849 -2.5301 -2.5301 -2.4079 -2.4079 -2.2920 -2.2920 -2.0652 -2.0652 -1.7935 -1.7935 -0.2812 -0.2812 -0.2091 -0.2091 5.0002 5.0002 5.0469 5.0469 5.5277 5.5277 5.5498 5.5498 5.5678 5.5678 6.1997 6.1997 6.2560 6.2563 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 0.3304 ( 8770 PWs) bands (ev): -18.3861 -18.3861 -18.2788 -18.2788 -16.9382 -16.9382 -16.9056 -16.9056 -16.8438 -16.8438 -16.8080 -16.8080 -13.5880 -13.5880 -13.5688 -13.5688 -12.2685 -12.2685 -12.2041 -12.2041 -8.4219 -8.4219 -8.2318 -8.2318 -7.0465 -7.0465 -6.9408 -6.9408 -6.6566 -6.6562 -6.6349 -6.6347 -6.3616 -6.3613 -6.2095 -6.2094 -4.9117 -4.9095 -4.8918 -4.8902 -4.6646 -4.6629 -4.5235 -4.5218 -3.3747 -3.3745 -3.1259 -3.1245 -3.0698 -3.0687 -2.8824 -2.8815 -2.7721 -2.7701 -2.7013 -2.6997 -2.6748 -2.6736 -2.4633 -2.4596 -2.3950 -2.3917 -2.2815 -2.2787 -2.0239 -2.0238 -1.9241 -1.9226 -0.2953 -0.2952 -0.2211 -0.2209 4.7726 4.7737 5.1817 5.1840 5.3382 5.3384 5.6241 5.6246 5.6621 5.6649 6.0909 6.0933 6.4439 6.4482 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 0.0000-0.6608 ( 8790 PWs) bands (ev): -18.3749 -18.3749 -18.2750 -18.2750 -16.9747 -16.9747 -16.9127 -16.9127 -16.8403 -16.8403 -16.7925 -16.7925 -13.5865 -13.5865 -13.5779 -13.5779 -12.2579 -12.2579 -12.2061 -12.2061 -8.4129 -8.4129 -8.2404 -8.2404 -7.0221 -7.0221 -6.9277 -6.9277 -6.6017 -6.6017 -6.4799 -6.4799 -6.3479 -6.3479 -6.1869 -6.1869 -5.0123 -5.0123 -4.9390 -4.9390 -4.7826 -4.7826 -4.6479 -4.6479 -3.4690 -3.4690 -3.1956 -3.1956 -2.9945 -2.9945 -2.8345 -2.8345 -2.7479 -2.7479 -2.7259 -2.7259 -2.5080 -2.5080 -2.4360 -2.4360 -2.3690 -2.3690 -2.2744 -2.2744 -2.1455 -2.1455 -1.9051 -1.9051 -0.3102 -0.3102 -0.2369 -0.2369 4.5900 4.5900 5.1944 5.1944 5.2221 5.2221 5.5807 5.5807 5.9182 5.9182 6.2962 6.2962 6.4057 6.4057 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 0.2926-0.1321 ( 8802 PWs) bands (ev): -18.3825 -18.3825 -18.2876 -18.2876 -16.8971 -16.8971 -16.8905 -16.8905 -16.8549 -16.8549 -16.8355 -16.8355 -13.6158 -13.6158 -13.5452 -13.5452 -12.2980 -12.2980 -12.1924 -12.1923 -8.4196 -8.4196 -8.2389 -8.2389 -7.1070 -7.1069 -6.9179 -6.9177 -6.7626 -6.7622 -6.6288 -6.6285 -6.3607 -6.3602 -6.2508 -6.2507 -4.9080 -4.9077 -4.8733 -4.8723 -4.5799 -4.5794 -4.4243 -4.4232 -3.3234 -3.3229 -3.0929 -3.0917 -3.0283 -3.0268 -2.9548 -2.9534 -2.8737 -2.8728 -2.7113 -2.7101 -2.6070 -2.6042 -2.5120 -2.5102 -2.3021 -2.3005 -2.2893 -2.2874 -2.0509 -2.0502 -1.8345 -1.8337 -0.3019 -0.3017 -0.2062 -0.2056 4.9482 4.9491 5.0972 5.0983 5.4817 5.4828 5.5730 5.5746 5.6608 5.6621 6.1457 6.1479 6.2160 6.2192 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 0.2926 0.1983 ( 8796 PWs) bands (ev): -18.3807 -18.3807 -18.2872 -18.2872 -16.9083 -16.9083 -16.8920 -16.8920 -16.8526 -16.8525 -16.8286 -16.8286 -13.6134 -13.6134 -13.5486 -13.5486 -12.2991 -12.2991 -12.1901 -12.1901 -8.4185 -8.4184 -8.2433 -8.2432 -7.0980 -7.0979 -6.9272 -6.9270 -6.7501 -6.7495 -6.6238 -6.6236 -6.3517 -6.3511 -6.2370 -6.2369 -4.9532 -4.9513 -4.9036 -4.9033 -4.5444 -4.5440 -4.4181 -4.4171 -3.3368 -3.3364 -3.1066 -3.1055 -3.0383 -3.0371 -2.9314 -2.9294 -2.8452 -2.8444 -2.6980 -2.6965 -2.6299 -2.6271 -2.5115 -2.5092 -2.3042 -2.3013 -2.2796 -2.2767 -2.0433 -2.0422 -1.8613 -1.8596 -0.3077 -0.3075 -0.2131 -0.2125 4.8534 4.8545 5.1508 5.1527 5.4396 5.4401 5.5791 5.5834 5.6892 5.6908 6.1277 6.1288 6.2401 6.2450 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 0.2926-0.7929 ( 8789 PWs) bands (ev): -18.3674 -18.3674 -18.2835 -18.2835 -16.9559 -16.9559 -16.9051 -16.9051 -16.8429 -16.8429 -16.8054 -16.8054 -13.6120 -13.6120 -13.5583 -13.5583 -12.2902 -12.2902 -12.1893 -12.1893 -8.4037 -8.4037 -8.2557 -8.2556 -7.0778 -7.0776 -6.9015 -6.9015 -6.6441 -6.6439 -6.5250 -6.5249 -6.3355 -6.3350 -6.2066 -6.2064 -4.9899 -4.9895 -4.9340 -4.9319 -4.7688 -4.7679 -4.5701 -4.5691 -3.4357 -3.4343 -3.1712 -3.1707 -3.0206 -3.0197 -2.8502 -2.8496 -2.7617 -2.7594 -2.6513 -2.6487 -2.5439 -2.5411 -2.4793 -2.4758 -2.3390 -2.3363 -2.2570 -2.2547 -2.0750 -2.0728 -1.9079 -1.9074 -0.3214 -0.3211 -0.2270 -0.2263 4.6085 4.6087 5.2478 5.2481 5.2967 5.2970 5.6237 5.6252 5.7599 5.7621 6.2941 6.2965 6.3440 6.3445 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 0.2926-0.4625 ( 8794 PWs) bands (ev): -18.3693 -18.3693 -18.2839 -18.2839 -16.9497 -16.9497 -16.9035 -16.9035 -16.8447 -16.8447 -16.8079 -16.8079 -13.6132 -13.6132 -13.5563 -13.5563 -12.2887 -12.2887 -12.1918 -12.1918 -8.4046 -8.4046 -8.2514 -8.2513 -7.0874 -7.0873 -6.8960 -6.8959 -6.6354 -6.6352 -6.5557 -6.5555 -6.3453 -6.3448 -6.2150 -6.2148 -4.9468 -4.9438 -4.8573 -4.8559 -4.7838 -4.7807 -4.6442 -4.6433 -3.4193 -3.4180 -3.1494 -3.1490 -3.0342 -3.0336 -2.8548 -2.8528 -2.8073 -2.8047 -2.6617 -2.6590 -2.5470 -2.5429 -2.4585 -2.4554 -2.3143 -2.3100 -2.2616 -2.2595 -2.0420 -2.0390 -1.9395 -1.9390 -0.3145 -0.3142 -0.2195 -0.2188 4.6618 4.6624 5.2195 5.2215 5.3214 5.3218 5.6356 5.6372 5.7704 5.7738 6.2396 6.2412 6.3372 6.3403 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 0.5853-0.2642 ( 8798 PWs) bands (ev): -18.3518 -18.3518 -18.3025 -18.3025 -16.9098 -16.9098 -16.8849 -16.8849 -16.8567 -16.8567 -16.8375 -16.8375 -13.6379 -13.6379 -13.5419 -13.5419 -12.3229 -12.3229 -12.1818 -12.1818 -8.3915 -8.3914 -8.2711 -8.2711 -7.1523 -7.1522 -6.8724 -6.8723 -6.7074 -6.7071 -6.5958 -6.5956 -6.3336 -6.3332 -6.2469 -6.2468 -4.8973 -4.8961 -4.8944 -4.8937 -4.6903 -4.6889 -4.5992 -4.5974 -3.3846 -3.3843 -3.1018 -3.1014 -3.0225 -3.0212 -2.9641 -2.9637 -2.8230 -2.8218 -2.6536 -2.6528 -2.4973 -2.4960 -2.4461 -2.4444 -2.2597 -2.2563 -2.1748 -2.1726 -2.0058 -2.0045 -1.9318 -1.9301 -0.3245 -0.3244 -0.2079 -0.2075 4.8141 4.8144 5.1648 5.1659 5.4887 5.4897 5.5944 5.5970 5.7811 5.7819 6.0267 6.0299 6.3623 6.3627 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 0.5853 0.0662 ( 8808 PWs) bands (ev): -18.3553 -18.3553 -18.3027 -18.3027 -16.8996 -16.8996 -16.8746 -16.8746 -16.8632 -16.8632 -16.8452 -16.8452 -13.6381 -13.6381 -13.5396 -13.5396 -12.3271 -12.3271 -12.1801 -12.1801 -8.3992 -8.3990 -8.2693 -8.2693 -7.1470 -7.1470 -6.8937 -6.8935 -6.7554 -6.7548 -6.5709 -6.5708 -6.3555 -6.3553 -6.2503 -6.2501 -4.9657 -4.9645 -4.9149 -4.9144 -4.6184 -4.6173 -4.4342 -4.4338 -3.4011 -3.4010 -3.0658 -3.0655 -3.0223 -3.0207 -2.9063 -2.9045 -2.8774 -2.8768 -2.7099 -2.7092 -2.4998 -2.4977 -2.4596 -2.4592 -2.3303 -2.3272 -2.1743 -2.1736 -2.0209 -2.0190 -1.8467 -1.8455 -0.3331 -0.3330 -0.2119 -0.2116 4.8369 4.8373 5.1366 5.1385 5.4817 5.4843 5.5923 5.5968 5.8165 5.8167 6.0817 6.0860 6.1897 6.1911 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 0.5853-0.9250 ( 8794 PWs) bands (ev): -18.3497 -18.3497 -18.3029 -18.3029 -16.9192 -16.9192 -16.8884 -16.8884 -16.8510 -16.8510 -16.8329 -16.8329 -13.6356 -13.6356 -13.5448 -13.5448 -12.3258 -12.3258 -12.1782 -12.1782 -8.3906 -8.3906 -8.2793 -8.2792 -7.1393 -7.1392 -6.8930 -6.8930 -6.7059 -6.7059 -6.5858 -6.5858 -6.3169 -6.3165 -6.2289 -6.2287 -5.0280 -5.0277 -4.9405 -4.9400 -4.6168 -4.6166 -4.4843 -4.4836 -3.4046 -3.4041 -3.1038 -3.1030 -3.0607 -3.0599 -2.8669 -2.8662 -2.8524 -2.8511 -2.6416 -2.6406 -2.5073 -2.5068 -2.4525 -2.4520 -2.2678 -2.2657 -2.2154 -2.2133 -2.0016 -2.0006 -1.9185 -1.9181 -0.3364 -0.3363 -0.2197 -0.2194 4.6977 4.6980 5.2652 5.2660 5.4197 5.4217 5.5635 5.5667 5.7685 5.7701 6.0998 6.1018 6.3607 6.3612 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 0.5853-0.5946 ( 8786 PWs) bands (ev): -18.3463 -18.3463 -18.3026 -18.3026 -16.9292 -16.9292 -16.8916 -16.8916 -16.8471 -16.8471 -16.8299 -16.8299 -13.6378 -13.6378 -13.5443 -13.5443 -12.3223 -12.3223 -12.1797 -12.1797 -8.3851 -8.3850 -8.2794 -8.2793 -7.1411 -7.1409 -6.8699 -6.8698 -6.6900 -6.6896 -6.5249 -6.5248 -6.3594 -6.3591 -6.2320 -6.2318 -4.9581 -4.9562 -4.8807 -4.8806 -4.7785 -4.7760 -4.5745 -4.5737 -3.4206 -3.4198 -3.1327 -3.1318 -3.0146 -3.0135 -2.8653 -2.8644 -2.8455 -2.8451 -2.6278 -2.6266 -2.4523 -2.4506 -2.4432 -2.4400 -2.3694 -2.3659 -2.1857 -2.1851 -2.0144 -2.0122 -1.8809 -1.8806 -0.3340 -0.3339 -0.2158 -0.2154 4.6767 4.6769 5.1978 5.1991 5.4697 5.4710 5.6807 5.6826 5.7268 5.7289 6.1048 6.1067 6.2423 6.2441 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 = 0.3333-0.0000-0.0000 ( 8808 PWs) bands (ev): -18.3698 -18.3698 -18.3126 -18.3126 -16.8833 -16.8833 -16.8730 -16.8730 -16.8568 -16.8568 -16.8556 -16.8556 -13.5864 -13.5864 -13.5628 -13.5628 -12.2601 -12.2601 -12.2216 -12.2216 -8.3848 -8.3848 -8.2812 -8.2812 -7.0467 -7.0465 -6.9903 -6.9901 -6.7541 -6.7539 -6.6986 -6.6984 -6.3363 -6.3363 -6.2628 -6.2628 -4.8746 -4.8738 -4.8481 -4.8472 -4.4490 -4.4482 -4.3739 -4.3731 -3.2436 -3.2434 -3.2254 -3.2252 -3.0183 -3.0182 -2.9510 -2.9507 -2.8848 -2.8840 -2.8697 -2.8687 -2.5868 -2.5867 -2.4547 -2.4536 -2.3933 -2.3932 -2.3797 -2.3788 -1.9918 -1.9914 -1.8565 -1.8561 -0.2604 -0.2603 -0.2261 -0.2261 5.1512 5.1519 5.1817 5.1817 5.6014 5.6016 5.6050 5.6078 5.6836 5.6847 5.8136 5.8171 6.2481 6.2488 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 = 0.3333-0.0000 0.3304 ( 8774 PWs) bands (ev): -18.3604 -18.3604 -18.3068 -18.3068 -16.9280 -16.9279 -16.9105 -16.9105 -16.8370 -16.8370 -16.8180 -16.8180 -13.5831 -13.5831 -13.5735 -13.5735 -12.2524 -12.2524 -12.2202 -12.2202 -8.3775 -8.3775 -8.2828 -8.2828 -7.0270 -7.0268 -6.9743 -6.9741 -6.6512 -6.6507 -6.6414 -6.6410 -6.3120 -6.3118 -6.2368 -6.2366 -4.9016 -4.8999 -4.8828 -4.8812 -4.6316 -4.6302 -4.5559 -4.5545 -3.3363 -3.3359 -3.2458 -3.2455 -2.9881 -2.9869 -2.8931 -2.8925 -2.7582 -2.7568 -2.7229 -2.7218 -2.6367 -2.6366 -2.4401 -2.4381 -2.4155 -2.4119 -2.3575 -2.3561 -1.9960 -1.9943 -1.9471 -1.9452 -0.2680 -0.2679 -0.2311 -0.2311 4.8808 4.8816 5.0985 5.0997 5.5031 5.5035 5.6484 5.6510 5.7188 5.7202 6.0997 6.1036 6.2189 6.2212 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 = 0.3333-0.0000-0.6608 ( 8780 PWs) bands (ev): -18.3509 -18.3509 -18.3010 -18.3010 -16.9594 -16.9594 -16.9284 -16.9284 -16.8273 -16.8273 -16.8034 -16.8034 -13.5840 -13.5840 -13.5797 -13.5797 -12.2450 -12.2450 -12.2191 -12.2191 -8.3715 -8.3715 -8.2854 -8.2854 -7.0065 -7.0064 -6.9590 -6.9589 -6.5690 -6.5688 -6.5070 -6.5069 -6.3004 -6.3003 -6.2204 -6.2203 -4.9765 -4.9757 -4.9449 -4.9441 -4.7722 -4.7714 -4.7024 -4.7016 -3.4145 -3.4143 -3.2878 -3.2877 -2.9215 -2.9214 -2.7946 -2.7942 -2.6863 -2.6862 -2.6617 -2.6612 -2.5142 -2.5140 -2.4918 -2.4912 -2.4575 -2.4574 -2.3941 -2.3940 -2.0662 -2.0658 -1.9406 -1.9402 -0.2764 -0.2764 -0.2392 -0.2391 4.6783 4.6786 4.9764 4.9767 5.4710 5.4711 5.6603 5.6605 5.8386 5.8387 6.0553 6.0566 6.4501 6.4519 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 = 0.3333 0.2926-0.1321 ( 8797 PWs) bands (ev): -18.3596 -18.3596 -18.3121 -18.3121 -16.8910 -16.8910 -16.8856 -16.8856 -16.8559 -16.8559 -16.8442 -16.8441 -13.5984 -13.5984 -13.5631 -13.5631 -12.2714 -12.2714 -12.2186 -12.2186 -8.3777 -8.3776 -8.2877 -8.2877 -7.0616 -7.0615 -6.9665 -6.9664 -6.7295 -6.7293 -6.6627 -6.6625 -6.3301 -6.3297 -6.2730 -6.2729 -4.8841 -4.8837 -4.8619 -4.8611 -4.5488 -4.5478 -4.4750 -4.4740 -3.2732 -3.2730 -3.1852 -3.1849 -3.0027 -3.0012 -2.9668 -2.9651 -2.8575 -2.8558 -2.8153 -2.8135 -2.5384 -2.5360 -2.4069 -2.4040 -2.3760 -2.3737 -2.3053 -2.3040 -1.9948 -1.9939 -1.8872 -1.8862 -0.2774 -0.2773 -0.2310 -0.2306 5.0486 5.0493 5.1538 5.1546 5.5321 5.5341 5.6005 5.6033 5.7400 5.7419 5.9210 5.9253 6.2498 6.2505 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 = 0.3333 0.2926 0.1983 ( 8794 PWs) bands (ev): -18.3581 -18.3581 -18.3114 -18.3114 -16.9012 -16.9012 -16.8915 -16.8915 -16.8505 -16.8505 -16.8370 -16.8370 -13.5974 -13.5974 -13.5650 -13.5650 -12.2717 -12.2717 -12.2172 -12.2172 -8.3777 -8.3776 -8.2904 -8.2904 -7.0542 -7.0541 -6.9662 -6.9661 -6.7238 -6.7235 -6.6593 -6.6590 -6.3187 -6.3182 -6.2601 -6.2600 -4.9446 -4.9435 -4.9065 -4.9060 -4.5077 -4.5066 -4.4459 -4.4447 -3.2782 -3.2781 -3.1845 -3.1841 -3.0143 -3.0130 -2.9580 -2.9559 -2.8351 -2.8319 -2.7925 -2.7899 -2.5507 -2.5484 -2.4165 -2.4136 -2.3824 -2.3803 -2.3083 -2.3072 -1.9923 -1.9915 -1.9066 -1.9050 -0.2813 -0.2813 -0.2348 -0.2345 5.0021 5.0031 5.1708 5.1722 5.4847 5.4854 5.5752 5.5791 5.7638 5.7649 5.9884 5.9917 6.2155 6.2159 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 = 0.3333 0.2926-0.7929 ( 8793 PWs) bands (ev): -18.3470 -18.3470 -18.3051 -18.3051 -16.9431 -16.9431 -16.9176 -16.9176 -16.8334 -16.8334 -16.8145 -16.8145 -13.5986 -13.5986 -13.5717 -13.5717 -12.2649 -12.2649 -12.2144 -12.2144 -8.3680 -8.3680 -8.2941 -8.2941 -7.0350 -7.0349 -6.9454 -6.9453 -6.6138 -6.6136 -6.5518 -6.5516 -6.3016 -6.3013 -6.2360 -6.2359 -4.9848 -4.9840 -4.9562 -4.9546 -4.7253 -4.7245 -4.6250 -4.6243 -3.3753 -3.3741 -3.2515 -3.2509 -2.9457 -2.9451 -2.8317 -2.8308 -2.7243 -2.7221 -2.6325 -2.6303 -2.5508 -2.5477 -2.4629 -2.4612 -2.4074 -2.4050 -2.3423 -2.3415 -2.0257 -2.0238 -1.9379 -1.9369 -0.2899 -0.2899 -0.2414 -0.2410 4.7165 4.7168 5.0313 5.0316 5.5030 5.5034 5.6829 5.6842 5.7380 5.7399 6.0553 6.0573 6.4176 6.4193 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 = 0.3333 0.2926-0.4625 ( 8801 PWs) bands (ev): -18.3485 -18.3485 -18.3059 -18.3059 -16.9379 -16.9379 -16.9146 -16.9146 -16.8356 -16.8356 -16.8170 -16.8170 -13.5989 -13.5989 -13.5705 -13.5705 -12.2644 -12.2644 -12.2159 -12.2159 -8.3678 -8.3678 -8.2913 -8.2913 -7.0426 -7.0425 -6.9466 -6.9465 -6.6130 -6.6126 -6.5719 -6.5715 -6.3093 -6.3089 -6.2433 -6.2431 -4.9120 -4.9094 -4.8732 -4.8718 -4.7757 -4.7731 -4.6992 -4.6979 -3.3632 -3.3620 -3.2385 -3.2376 -2.9603 -2.9595 -2.8585 -2.8579 -2.7429 -2.7402 -2.6572 -2.6551 -2.5537 -2.5515 -2.4437 -2.4429 -2.3706 -2.3673 -2.3242 -2.3222 -2.0145 -2.0124 -1.9529 -1.9522 -0.2852 -0.2851 -0.2367 -0.2362 4.7599 4.7603 5.0321 5.0328 5.5052 5.5057 5.6786 5.6795 5.7546 5.7566 6.0704 6.0738 6.3669 6.3688 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 = 0.3333 0.5853-0.2642 ( 8809 PWs) bands (ev): -18.3395 -18.3395 -18.3148 -18.3148 -16.9036 -16.9036 -16.8912 -16.8912 -16.8523 -16.8523 -16.8428 -16.8427 -13.6144 -13.6144 -13.5665 -13.5665 -12.2873 -12.2873 -12.2167 -12.2167 -8.3623 -8.3622 -8.3021 -8.3021 -7.0780 -7.0779 -6.9363 -6.9362 -6.6747 -6.6744 -6.6183 -6.6179 -6.3187 -6.3183 -6.2737 -6.2735 -4.9125 -4.9118 -4.8936 -4.8935 -4.6822 -4.6811 -4.6476 -4.6466 -3.3028 -3.3025 -3.1545 -3.1536 -2.9987 -2.9980 -2.9625 -2.9622 -2.7833 -2.7816 -2.6893 -2.6879 -2.4659 -2.4629 -2.4102 -2.4083 -2.2902 -2.2880 -2.2277 -2.2260 -1.9828 -1.9817 -1.9459 -1.9441 -0.2997 -0.2996 -0.2421 -0.2418 4.8926 4.8933 5.0655 5.0663 5.5265 5.5270 5.5913 5.5938 5.8625 5.8642 6.0001 6.0027 6.3222 6.3227 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 = 0.3333 0.5853 0.0662 ( 8807 PWs) bands (ev): -18.3422 -18.3422 -18.3159 -18.3159 -16.8934 -16.8934 -16.8809 -16.8809 -16.8591 -16.8591 -16.8501 -16.8501 -13.6142 -13.6142 -13.5649 -13.5649 -12.2899 -12.2899 -12.2164 -12.2164 -8.3680 -8.3679 -8.3032 -8.3031 -7.0741 -7.0741 -6.9422 -6.9421 -6.7163 -6.7159 -6.6199 -6.6198 -6.3369 -6.3366 -6.2814 -6.2812 -4.9651 -4.9643 -4.9281 -4.9277 -4.5857 -4.5846 -4.4950 -4.4944 -3.2984 -3.2979 -3.1359 -3.1351 -2.9825 -2.9809 -2.9350 -2.9320 -2.8595 -2.8570 -2.7727 -2.7714 -2.4575 -2.4546 -2.3779 -2.3752 -2.3535 -2.3518 -2.2219 -2.2211 -1.9846 -1.9832 -1.8984 -1.8973 -0.3061 -0.3060 -0.2465 -0.2463 4.9279 4.9283 5.0992 5.1003 5.5544 5.5567 5.6591 5.6636 5.7734 5.7747 5.8940 5.8957 6.2877 6.2886 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 = 0.3333 0.5853-0.9250 ( 8809 PWs) bands (ev): -18.3379 -18.3379 -18.3146 -18.3146 -16.9116 -16.9116 -16.8962 -16.8962 -16.8468 -16.8468 -16.8378 -16.8378 -13.6135 -13.6135 -13.5680 -13.5680 -12.2886 -12.2886 -12.2148 -12.2148 -8.3635 -8.3635 -8.3079 -8.3078 -7.0663 -7.0662 -6.9362 -6.9361 -6.6851 -6.6849 -6.6181 -6.6178 -6.3000 -6.2996 -6.2549 -6.2546 -5.0366 -5.0355 -4.9945 -4.9933 -4.5798 -4.5793 -4.5136 -4.5129 -3.3074 -3.3068 -3.1597 -3.1590 -3.0146 -3.0143 -2.9253 -2.9237 -2.7704 -2.7671 -2.6740 -2.6724 -2.4810 -2.4793 -2.4278 -2.4267 -2.3026 -2.3005 -2.2744 -2.2733 -1.9767 -1.9746 -1.9410 -1.9396 -0.3088 -0.3088 -0.2505 -0.2502 4.8355 4.8362 5.1187 5.1192 5.4908 5.4918 5.5672 5.5694 5.8175 5.8192 6.0270 6.0285 6.3678 6.3689 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 = 0.3333 0.5853-0.5946 ( 8807 PWs) bands (ev): -18.3353 -18.3353 -18.3134 -18.3134 -16.9199 -16.9198 -16.9011 -16.9011 -16.8433 -16.8433 -16.8347 -16.8347 -13.6149 -13.6149 -13.5682 -13.5682 -12.2863 -12.2863 -12.2150 -12.2150 -8.3591 -8.3590 -8.3062 -8.3062 -7.0679 -7.0678 -6.9301 -6.9300 -6.6460 -6.6457 -6.5623 -6.5621 -6.3360 -6.3358 -6.2704 -6.2702 -4.9393 -4.9381 -4.9030 -4.9027 -4.7591 -4.7576 -4.6546 -4.6543 -3.3411 -3.3402 -3.1936 -3.1926 -2.9519 -2.9507 -2.8694 -2.8681 -2.7893 -2.7885 -2.6659 -2.6649 -2.4456 -2.4438 -2.4185 -2.4155 -2.3578 -2.3551 -2.2467 -2.2463 -1.9892 -1.9874 -1.9207 -1.9198 -0.3071 -0.3070 -0.2475 -0.2472 4.7652 4.7653 5.0292 5.0298 5.5967 5.5976 5.6971 5.6987 5.7361 5.7381 5.9481 5.9496 6.3832 6.3848 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 0.2532 ev ! total energy = -233.18005518 Ry Harris-Foulkes estimate = -233.18005518 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.58878796 Ry hartree contribution = 99.57989745 Ry xc contribution = -79.08263746 Ry ewald contribution = -103.08852721 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H5C4N3.save init_run : 8.53s CPU 4.56s WALL ( 1 calls) electrons : 165.78s CPU 89.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.28s CPU 3.74s WALL ( 1 calls) potinit : 0.40s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 143.80s CPU 77.52s WALL ( 11 calls) sum_band : 20.66s CPU 10.85s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.19s CPU 0.10s WALL ( 12 calls) newd : 0.79s CPU 0.43s WALL ( 12 calls) mix_rho : 0.16s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.27s WALL ( 506 calls) cegterg : 140.42s CPU 75.72s WALL ( 242 calls) Called by sum_band: sum_band:bec : 1.15s CPU 0.57s WALL ( 242 calls) addusdens : 0.48s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 93.72s CPU 49.56s WALL ( 895 calls) s_psi : 7.54s CPU 3.86s WALL ( 895 calls) g_psi : 0.24s CPU 0.11s WALL ( 631 calls) cdiaghg : 25.39s CPU 14.57s WALL ( 873 calls) cegterg:over : 7.30s CPU 3.96s WALL ( 631 calls) cegterg:upda : 5.34s CPU 2.84s WALL ( 631 calls) cegterg:last : 1.54s CPU 1.07s WALL ( 242 calls) cdiaghg:chol : 1.46s CPU 0.85s WALL ( 873 calls) cdiaghg:inve : 1.06s CPU 0.54s WALL ( 873 calls) cdiaghg:para : 1.66s CPU 1.01s WALL ( 1746 calls) Called by h_psi: h_psi:vloc : 76.63s CPU 40.75s WALL ( 895 calls) h_psi:vnl : 16.60s CPU 8.58s WALL ( 895 calls) add_vuspsi : 8.27s CPU 4.27s WALL ( 895 calls) General routines calbec : 11.31s CPU 5.83s WALL ( 1137 calls) fft : 0.42s CPU 0.23s WALL ( 356 calls) ffts : 0.09s CPU 0.05s WALL ( 92 calls) fftw : 84.44s CPU 44.74s WALL ( 276228 calls) interpolate : 0.19s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 43.19s CPU 23.03s WALL ( 276676 calls) PWSCF : 2m58.16s CPU 1m40.50s WALL This run was terminated on: 0:27:54 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=