Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:34 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 165 94 25 13137 5686 785 Max 166 95 26 13144 5711 790 Sum 5963 3415 911 473025 205295 28309 bravais-lattice index = 14 lattice parameter (alat) = 13.3641 a.u. unit-cell volume = 4869.3325 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 13.364142 celldm(2)= 1.308965 celldm(3)= 1.558541 celldm(4)= 0.000000 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 1.308965 0.000000 ) a(3) = ( 0.000000 0.000000 1.558541 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.763962 -0.000000 ) b(3) = ( 0.000000 0.000000 0.641626 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 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 Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6544825 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7792704 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6544825 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7792704 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6544825 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7792704 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6544825 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7792704 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2138753), wk = 0.0740741 k( 3) = ( 0.0000000 0.2546541 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2546541 0.2138753), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2138753), wk = 0.1481481 k( 7) = ( 0.3333333 0.2546541 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2546541 0.2138753), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 473025 G-vectors FFT dimensions: ( 80, 100, 120) Smooth grid: 205295 G-vectors FFT dimensions: ( 60, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.73 Mb ( 1422, 172) NL pseudopotentials 7.98 Mb ( 711, 736) Each V/rho on FFT grid 0.49 Mb ( 32000) Each G-vector array 0.10 Mb ( 13139) G-vector shells 0.05 Mb ( 6429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.93 Mb ( 1422, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 3.86 Mb ( 736, 2, 172) Arrays for rho mixing 3.91 Mb ( 32000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.99081, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 28.9 secs total energy = -653.64175876 Ry Harris-Foulkes estimate = -655.34521781 Ry estimated scf accuracy < 2.23571658 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.7 secs total energy = -653.51097191 Ry Harris-Foulkes estimate = -662.00230926 Ry estimated scf accuracy < 37.97541034 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.3 secs total energy = -654.90186545 Ry Harris-Foulkes estimate = -655.11243835 Ry estimated scf accuracy < 0.60252529 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 1.4 total cpu time spent up to now is 78.9 secs total energy = -654.95423885 Ry Harris-Foulkes estimate = -655.03946736 Ry estimated scf accuracy < 0.74014587 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.3 secs total energy = -654.98659190 Ry Harris-Foulkes estimate = -655.00108110 Ry estimated scf accuracy < 0.08126668 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 6.8 total cpu time spent up to now is 111.5 secs total energy = -654.97664403 Ry Harris-Foulkes estimate = -655.00349741 Ry estimated scf accuracy < 0.38576764 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 1.4 total cpu time spent up to now is 126.3 secs total energy = -654.99222808 Ry Harris-Foulkes estimate = -654.99383549 Ry estimated scf accuracy < 0.02293473 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 4.1 total cpu time spent up to now is 142.6 secs total energy = -654.99145858 Ry Harris-Foulkes estimate = -654.99353916 Ry estimated scf accuracy < 0.01489387 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 157.2 secs total energy = -654.99225702 Ry Harris-Foulkes estimate = -654.99359682 Ry estimated scf accuracy < 0.02300588 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 171.8 secs total energy = -654.99283942 Ry Harris-Foulkes estimate = -654.99291055 Ry estimated scf accuracy < 0.00024565 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 8.4 total cpu time spent up to now is 191.3 secs total energy = -654.99284479 Ry Harris-Foulkes estimate = -654.99293556 Ry estimated scf accuracy < 0.00134503 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 205.8 secs total energy = -654.99288702 Ry Harris-Foulkes estimate = -654.99288914 Ry estimated scf accuracy < 0.00001771 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 221.8 secs total energy = -654.99288814 Ry Harris-Foulkes estimate = -654.99288876 Ry estimated scf accuracy < 0.00000213 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 237.1 secs total energy = -654.99288855 Ry Harris-Foulkes estimate = -654.99288868 Ry estimated scf accuracy < 0.00000112 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 251.8 secs total energy = -654.99288862 Ry Harris-Foulkes estimate = -654.99288863 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 270.5 secs total energy = -654.99288863 Ry Harris-Foulkes estimate = -654.99288864 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 286.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25705 PWs) bands (ev): -15.0373 -15.0373 -14.9294 -14.9294 -14.9134 -14.9134 -14.8862 -14.8862 -14.4291 -14.4291 -14.4257 -14.4257 -14.3761 -14.3761 -14.3691 -14.3691 -14.3686 -14.3686 -14.3390 -14.3390 -14.2755 -14.2755 -14.2649 -14.2649 -14.1338 -14.1338 -14.1062 -14.1062 -14.0944 -14.0944 -14.0826 -14.0826 -12.8875 -12.8875 -12.8800 -12.8800 -12.8791 -12.8791 -12.8714 -12.8714 -5.5547 -5.5547 -5.5485 -5.5485 -5.3183 -5.3183 -5.2173 -5.2173 -3.8824 -3.8824 -3.8441 -3.8441 -3.7454 -3.7454 -3.7036 -3.7036 -3.6922 -3.6922 -3.5871 -3.5871 -3.5828 -3.5828 -3.5051 -3.5051 -3.4119 -3.4119 -3.4066 -3.4066 -3.2865 -3.2865 -3.2641 -3.2641 -2.8652 -2.8652 -2.7508 -2.7508 -2.6288 -2.6288 -2.6199 -2.6199 -2.5464 -2.5464 -2.5401 -2.5401 -2.4924 -2.4924 -2.4568 -2.4568 -2.3577 -2.3577 -2.3135 -2.3135 -2.2749 -2.2749 -2.2685 -2.2685 -2.2250 -2.2250 -2.1744 -2.1744 -2.0846 -2.0846 -2.0543 -2.0543 -2.0493 -2.0493 -1.9841 -1.9841 -1.9706 -1.9706 -1.7597 -1.7597 -1.6700 -1.6700 -1.6616 -1.6616 -1.6321 -1.6321 -1.5826 -1.5826 -1.5574 -1.5574 -1.5319 -1.5319 -1.4985 -1.4985 -1.4515 -1.4515 -1.3934 -1.3934 -1.3740 -1.3740 -1.3726 -1.3726 -1.3031 -1.3031 -1.2558 -1.2558 -1.2330 -1.2330 -1.2028 -1.2028 -1.1847 -1.1847 -1.1497 -1.1497 -1.1294 -1.1294 -1.1200 -1.1200 -1.1032 -1.1032 -1.0962 -1.0962 -1.0735 -1.0735 -1.0579 -1.0579 -1.0266 -1.0266 4.9624 4.9624 5.6602 5.6602 6.1976 6.1976 6.3265 6.3265 6.4530 6.4530 6.5516 6.5517 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9974 0.9974 0.9764 0.9764 0.9163 0.9163 0.4543 0.4543 0.1583 0.1583 0.0863 0.0863 0.0266 0.0266 0.0161 0.0161 0.0031 0.0031 0.0010 0.0010 0.0001 0.0001 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 0.2139 ( 25671 PWs) bands (ev): -15.0182 -15.0182 -14.9714 -14.9714 -14.8923 -14.8923 -14.8858 -14.8858 -14.4282 -14.4282 -14.4266 -14.4266 -14.3690 -14.3690 -14.3687 -14.3687 -14.3680 -14.3680 -14.3498 -14.3498 -14.2703 -14.2703 -14.2651 -14.2651 -14.1282 -14.1282 -14.1091 -14.1091 -14.0964 -14.0964 -14.0837 -14.0837 -12.8861 -12.8861 -12.8820 -12.8820 -12.8772 -12.8772 -12.8728 -12.8728 -5.5614 -5.5614 -5.5570 -5.5570 -5.2832 -5.2832 -5.2340 -5.2340 -3.8841 -3.8841 -3.8626 -3.8626 -3.7184 -3.7184 -3.7067 -3.7067 -3.6475 -3.6475 -3.6436 -3.6436 -3.6021 -3.6021 -3.4771 -3.4771 -3.4454 -3.4454 -3.3533 -3.3533 -3.3362 -3.3362 -3.2862 -3.2862 -2.8026 -2.8026 -2.6936 -2.6936 -2.6396 -2.6396 -2.6260 -2.6260 -2.6043 -2.6043 -2.5356 -2.5356 -2.4911 -2.4911 -2.3768 -2.3768 -2.3732 -2.3732 -2.3564 -2.3564 -2.3211 -2.3211 -2.2827 -2.2827 -2.2021 -2.2021 -2.1548 -2.1548 -2.1492 -2.1492 -2.1066 -2.1066 -1.9687 -1.9687 -1.9009 -1.9009 -1.8957 -1.8957 -1.8098 -1.8098 -1.6712 -1.6712 -1.6454 -1.6454 -1.6161 -1.6161 -1.6131 -1.6131 -1.5894 -1.5894 -1.5517 -1.5517 -1.5350 -1.5350 -1.5163 -1.5163 -1.3624 -1.3624 -1.3514 -1.3514 -1.3384 -1.3384 -1.3155 -1.3155 -1.2417 -1.2417 -1.2126 -1.2126 -1.1869 -1.1869 -1.1766 -1.1766 -1.1344 -1.1344 -1.1255 -1.1255 -1.1140 -1.1140 -1.1104 -1.1104 -1.0989 -1.0989 -1.0897 -1.0897 -1.0822 -1.0822 -1.0716 -1.0716 5.1744 5.1744 5.5466 5.5466 6.1194 6.1194 6.1778 6.1778 6.4961 6.4961 6.5708 6.5708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9883 0.9883 0.9278 0.9278 0.8577 0.8577 0.2131 0.2131 0.1233 0.1233 0.0573 0.0573 0.0445 0.0445 0.0195 0.0195 0.0101 0.0101 0.0058 0.0058 0.0027 0.0027 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 0.2547-0.0000 ( 25690 PWs) bands (ev): -15.0049 -15.0049 -14.9320 -14.9320 -14.9234 -14.9234 -14.9169 -14.9169 -14.4278 -14.4278 -14.4261 -14.4261 -14.3694 -14.3694 -14.3691 -14.3691 -14.3393 -14.3393 -14.3268 -14.3268 -14.3006 -14.3006 -14.2785 -14.2785 -14.1310 -14.1310 -14.1174 -14.1174 -14.0868 -14.0868 -14.0820 -14.0820 -12.8861 -12.8861 -12.8821 -12.8821 -12.8759 -12.8759 -12.8722 -12.8722 -5.5156 -5.5156 -5.4712 -5.4712 -5.3918 -5.3918 -5.3167 -5.3167 -3.7970 -3.7970 -3.7252 -3.7252 -3.6941 -3.6941 -3.6622 -3.6622 -3.6448 -3.6448 -3.6268 -3.6268 -3.5571 -3.5571 -3.4974 -3.4974 -3.4619 -3.4619 -3.4262 -3.4262 -3.4256 -3.4256 -3.4036 -3.4036 -2.7789 -2.7789 -2.7540 -2.7540 -2.7003 -2.7003 -2.6442 -2.6442 -2.6068 -2.6068 -2.5610 -2.5610 -2.4294 -2.4294 -2.4090 -2.4090 -2.3563 -2.3563 -2.2838 -2.2838 -2.2618 -2.2618 -2.2318 -2.2318 -2.2087 -2.2087 -2.1779 -2.1779 -2.1403 -2.1403 -2.0807 -2.0807 -2.0248 -2.0248 -1.9731 -1.9731 -1.9313 -1.9313 -1.7740 -1.7740 -1.7117 -1.7117 -1.6634 -1.6634 -1.6094 -1.6094 -1.5757 -1.5757 -1.5282 -1.5282 -1.5133 -1.5133 -1.4921 -1.4921 -1.4424 -1.4424 -1.4265 -1.4265 -1.4081 -1.4081 -1.3574 -1.3574 -1.3022 -1.3022 -1.2841 -1.2841 -1.2299 -1.2299 -1.1922 -1.1922 -1.1806 -1.1806 -1.1507 -1.1507 -1.1422 -1.1422 -1.1362 -1.1362 -1.0893 -1.0893 -1.0846 -1.0846 -1.0672 -1.0672 -1.0624 -1.0624 -1.0457 -1.0457 5.2840 5.2840 5.7919 5.7919 5.8970 5.8970 6.0588 6.0588 6.5613 6.5613 6.5678 6.5679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9967 0.9967 0.9501 0.9501 0.8903 0.8903 0.4726 0.4726 0.3245 0.3245 0.2363 0.2363 0.0098 0.0098 0.0069 0.0069 0.0019 0.0019 0.0014 0.0014 0.0004 0.0004 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 0.2547 0.2139 ( 25663 PWs) bands (ev): -14.9893 -14.9893 -14.9532 -14.9532 -14.9235 -14.9235 -14.9133 -14.9133 -14.4274 -14.4274 -14.4266 -14.4266 -14.3693 -14.3693 -14.3692 -14.3692 -14.3366 -14.3366 -14.3306 -14.3306 -14.2937 -14.2937 -14.2830 -14.2830 -14.1247 -14.1247 -14.1156 -14.1156 -14.0906 -14.0906 -14.0852 -14.0852 -12.8850 -12.8850 -12.8826 -12.8826 -12.8757 -12.8757 -12.8734 -12.8734 -5.5094 -5.5094 -5.4876 -5.4876 -5.3671 -5.3671 -5.3307 -5.3307 -3.7929 -3.7929 -3.7607 -3.7607 -3.6931 -3.6931 -3.6590 -3.6590 -3.6341 -3.6341 -3.5982 -3.5982 -3.5713 -3.5713 -3.4910 -3.4910 -3.4751 -3.4751 -3.4426 -3.4426 -3.4358 -3.4358 -3.4143 -3.4143 -2.7400 -2.7400 -2.7173 -2.7173 -2.7048 -2.7048 -2.5911 -2.5911 -2.5755 -2.5755 -2.5038 -2.5038 -2.4427 -2.4427 -2.4239 -2.4239 -2.3925 -2.3925 -2.3304 -2.3304 -2.2845 -2.2845 -2.2452 -2.2452 -2.2136 -2.2136 -2.1534 -2.1534 -2.1377 -2.1377 -2.1127 -2.1127 -2.0209 -2.0209 -1.9741 -1.9741 -1.9053 -1.9053 -1.8121 -1.8121 -1.6943 -1.6943 -1.6792 -1.6792 -1.6085 -1.6085 -1.5730 -1.5730 -1.5437 -1.5437 -1.5347 -1.5347 -1.5017 -1.5017 -1.4718 -1.4718 -1.4176 -1.4176 -1.3840 -1.3840 -1.3630 -1.3630 -1.3141 -1.3141 -1.2460 -1.2460 -1.2194 -1.2194 -1.1925 -1.1925 -1.1833 -1.1833 -1.1373 -1.1373 -1.1328 -1.1328 -1.1207 -1.1207 -1.0950 -1.0950 -1.0876 -1.0876 -1.0830 -1.0830 -1.0672 -1.0672 -1.0530 -1.0530 5.4391 5.4391 5.7019 5.7019 5.9248 5.9248 5.9922 5.9922 6.4733 6.4733 6.5056 6.5056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9929 0.9929 0.9511 0.9511 0.9082 0.9082 0.2508 0.2508 0.1943 0.1943 0.0899 0.0899 0.0148 0.0148 0.0086 0.0086 0.0062 0.0062 0.0019 0.0019 0.0007 0.0007 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 ( 25627 PWs) bands (ev): -14.9770 -14.9770 -14.8941 -14.8941 -14.8910 -14.8910 -14.8852 -14.8852 -14.4836 -14.4836 -14.4712 -14.4712 -14.4632 -14.4632 -14.4333 -14.4333 -14.3030 -14.3030 -14.2971 -14.2971 -14.2742 -14.2742 -14.2689 -14.2689 -14.1295 -14.1295 -14.1157 -14.1157 -14.0892 -14.0892 -14.0843 -14.0843 -12.8867 -12.8867 -12.8829 -12.8829 -12.8749 -12.8749 -12.8711 -12.8711 -5.3881 -5.3881 -5.3808 -5.3808 -5.2514 -5.2514 -5.1903 -5.1903 -3.9655 -3.9655 -3.8429 -3.8429 -3.8074 -3.8074 -3.7938 -3.7938 -3.6238 -3.6238 -3.5386 -3.5386 -3.4828 -3.4828 -3.4714 -3.4714 -3.3992 -3.3992 -3.3375 -3.3375 -3.3175 -3.3175 -3.2758 -3.2758 -2.7814 -2.7814 -2.6960 -2.6960 -2.6582 -2.6582 -2.6215 -2.6215 -2.6062 -2.6062 -2.5785 -2.5785 -2.5218 -2.5218 -2.4964 -2.4964 -2.3723 -2.3723 -2.3565 -2.3565 -2.2986 -2.2986 -2.2407 -2.2407 -2.2178 -2.2178 -2.1749 -2.1749 -2.1434 -2.1434 -2.1206 -2.1206 -2.0540 -2.0540 -2.0132 -2.0132 -1.9642 -1.9642 -1.9432 -1.9432 -1.7896 -1.7896 -1.6651 -1.6651 -1.6430 -1.6430 -1.5987 -1.5987 -1.5752 -1.5752 -1.5613 -1.5613 -1.5402 -1.5402 -1.5185 -1.5185 -1.5099 -1.5099 -1.4561 -1.4561 -1.4533 -1.4533 -1.4421 -1.4421 -1.2235 -1.2235 -1.2196 -1.2196 -1.1552 -1.1552 -1.1446 -1.1446 -1.1338 -1.1338 -1.1311 -1.1311 -1.1209 -1.1209 -1.1050 -1.1050 -1.0858 -1.0858 -1.0779 -1.0779 -1.0723 -1.0723 -1.0343 -1.0343 5.5344 5.5344 6.0590 6.0590 6.3905 6.3905 6.3958 6.3959 6.5817 6.5817 6.5845 6.5845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9930 0.9930 0.5555 0.5555 0.3652 0.3652 0.2058 0.2058 0.1752 0.1752 0.0914 0.0914 0.0303 0.0303 0.0076 0.0076 0.0042 0.0042 0.0028 0.0028 0.0002 0.0002 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 0.2139 ( 25641 PWs) bands (ev): -14.9611 -14.9611 -14.9240 -14.9240 -14.8856 -14.8856 -14.8785 -14.8785 -14.4821 -14.4821 -14.4776 -14.4776 -14.4520 -14.4520 -14.4387 -14.4387 -14.3023 -14.3023 -14.2994 -14.2994 -14.2725 -14.2725 -14.2698 -14.2698 -14.1205 -14.1205 -14.1058 -14.1058 -14.1007 -14.1007 -14.0897 -14.0897 -12.8841 -12.8841 -12.8796 -12.8796 -12.8783 -12.8783 -12.8737 -12.8737 -5.3922 -5.3922 -5.3877 -5.3877 -5.2308 -5.2308 -5.2012 -5.2012 -3.9462 -3.9462 -3.8906 -3.8906 -3.7830 -3.7830 -3.7661 -3.7661 -3.6130 -3.6130 -3.5604 -3.5604 -3.4881 -3.4881 -3.4689 -3.4689 -3.4361 -3.4361 -3.3524 -3.3524 -3.3152 -3.3152 -3.2968 -3.2968 -2.7246 -2.7246 -2.6574 -2.6574 -2.6292 -2.6292 -2.5950 -2.5950 -2.5821 -2.5821 -2.5601 -2.5601 -2.5067 -2.5067 -2.4400 -2.4400 -2.4163 -2.4163 -2.3781 -2.3781 -2.3663 -2.3663 -2.2755 -2.2755 -2.2340 -2.2340 -2.2141 -2.2141 -2.1762 -2.1762 -2.1366 -2.1366 -2.0611 -2.0611 -2.0230 -2.0230 -1.8970 -1.8970 -1.8877 -1.8877 -1.7463 -1.7463 -1.6821 -1.6821 -1.6456 -1.6456 -1.6136 -1.6136 -1.5865 -1.5865 -1.5630 -1.5630 -1.5449 -1.5449 -1.5200 -1.5200 -1.4997 -1.4997 -1.4845 -1.4845 -1.4683 -1.4683 -1.4537 -1.4537 -1.2097 -1.2097 -1.2038 -1.2038 -1.1727 -1.1727 -1.1592 -1.1592 -1.1373 -1.1373 -1.1289 -1.1289 -1.1093 -1.1093 -1.1029 -1.1029 -1.0826 -1.0826 -1.0755 -1.0755 -1.0643 -1.0643 -1.0478 -1.0478 5.6855 5.6855 5.9609 5.9609 6.3410 6.3410 6.3457 6.3457 6.6331 6.6331 6.6901 6.6902 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.9780 0.9780 0.8193 0.8193 0.6268 0.6268 0.2509 0.2509 0.1529 0.1529 0.0412 0.0412 0.0261 0.0261 0.0060 0.0060 0.0036 0.0036 0.0016 0.0016 0.0005 0.0005 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 0.2547-0.0000 ( 25679 PWs) bands (ev): -14.9557 -14.9557 -14.9128 -14.9128 -14.8913 -14.8913 -14.8872 -14.8872 -14.4872 -14.4872 -14.4759 -14.4759 -14.4525 -14.4525 -14.4422 -14.4422 -14.2959 -14.2959 -14.2894 -14.2894 -14.2846 -14.2846 -14.2726 -14.2726 -14.1259 -14.1259 -14.1198 -14.1198 -14.0854 -14.0854 -14.0833 -14.0833 -12.8859 -12.8859 -12.8840 -12.8840 -12.8729 -12.8729 -12.8711 -12.8711 -5.3669 -5.3669 -5.3366 -5.3366 -5.2910 -5.2910 -5.2511 -5.2511 -3.8787 -3.8787 -3.8076 -3.8076 -3.7930 -3.7930 -3.7680 -3.7680 -3.6001 -3.6001 -3.5402 -3.5402 -3.4815 -3.4815 -3.4594 -3.4594 -3.4247 -3.4247 -3.4078 -3.4078 -3.3660 -3.3660 -3.3359 -3.3359 -2.7195 -2.7195 -2.6846 -2.6846 -2.6712 -2.6712 -2.6546 -2.6546 -2.5875 -2.5875 -2.5466 -2.5466 -2.5034 -2.5034 -2.4590 -2.4590 -2.4495 -2.4495 -2.3699 -2.3699 -2.3166 -2.3166 -2.2952 -2.2952 -2.2365 -2.2365 -2.2053 -2.2053 -2.0969 -2.0969 -2.0702 -2.0702 -2.0549 -2.0549 -2.0279 -2.0279 -1.9746 -1.9746 -1.9227 -1.9227 -1.7628 -1.7628 -1.7114 -1.7114 -1.6836 -1.6836 -1.6240 -1.6240 -1.5743 -1.5743 -1.5682 -1.5682 -1.5402 -1.5402 -1.4925 -1.4925 -1.4792 -1.4792 -1.4703 -1.4703 -1.4044 -1.4044 -1.3848 -1.3848 -1.2560 -1.2560 -1.2445 -1.2445 -1.1705 -1.1705 -1.1548 -1.1548 -1.1292 -1.1292 -1.1200 -1.1200 -1.1013 -1.1013 -1.0990 -1.0990 -1.0883 -1.0883 -1.0660 -1.0660 -1.0575 -1.0575 -1.0421 -1.0421 5.7324 5.7324 6.1178 6.1179 6.1201 6.1201 6.2680 6.2680 6.7215 6.7216 6.7779 6.7780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9989 0.9989 0.7941 0.7941 0.5490 0.5490 0.1559 0.1559 0.0861 0.0861 0.0232 0.0232 0.0198 0.0198 0.0091 0.0091 0.0018 0.0018 0.0009 0.0009 0.0003 0.0003 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 0.2547 0.2139 ( 25659 PWs) bands (ev): -14.9424 -14.9424 -14.9129 -14.9129 -14.9040 -14.9040 -14.8896 -14.8896 -14.4819 -14.4819 -14.4753 -14.4753 -14.4536 -14.4536 -14.4475 -14.4475 -14.2945 -14.2945 -14.2918 -14.2918 -14.2808 -14.2808 -14.2752 -14.2752 -14.1169 -14.1169 -14.1109 -14.1109 -14.0941 -14.0941 -14.0898 -14.0898 -12.8832 -12.8832 -12.8813 -12.8813 -12.8758 -12.8758 -12.8739 -12.8739 -5.3632 -5.3632 -5.3486 -5.3486 -5.2776 -5.2776 -5.2585 -5.2585 -3.8674 -3.8674 -3.8328 -3.8328 -3.7784 -3.7784 -3.7587 -3.7587 -3.5928 -3.5928 -3.5454 -3.5454 -3.5137 -3.5137 -3.4693 -3.4693 -3.4358 -3.4358 -3.3992 -3.3992 -3.3574 -3.3574 -3.3401 -3.3401 -2.7001 -2.7001 -2.6772 -2.6772 -2.6407 -2.6407 -2.6191 -2.6191 -2.5884 -2.5884 -2.5174 -2.5174 -2.5027 -2.5027 -2.4669 -2.4669 -2.3964 -2.3964 -2.3612 -2.3612 -2.3129 -2.3129 -2.3036 -2.3036 -2.2824 -2.2824 -2.2396 -2.2396 -2.1637 -2.1637 -2.1070 -2.1070 -2.0324 -2.0324 -2.0111 -2.0111 -1.9584 -1.9584 -1.9337 -1.9337 -1.7831 -1.7831 -1.7256 -1.7256 -1.6762 -1.6762 -1.6409 -1.6409 -1.5783 -1.5783 -1.5503 -1.5503 -1.5207 -1.5207 -1.5008 -1.5008 -1.4734 -1.4734 -1.4440 -1.4440 -1.4262 -1.4262 -1.4049 -1.4049 -1.2107 -1.2107 -1.2065 -1.2065 -1.1622 -1.1622 -1.1487 -1.1487 -1.1431 -1.1431 -1.1368 -1.1368 -1.1215 -1.1215 -1.1050 -1.1050 -1.0869 -1.0869 -1.0748 -1.0748 -1.0631 -1.0631 -1.0503 -1.0503 5.8509 5.8509 6.0500 6.0500 6.1625 6.1625 6.2338 6.2338 6.7490 6.7491 6.7659 6.7659 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9819 0.9819 0.6768 0.6768 0.4364 0.4364 0.3393 0.3393 0.2448 0.2448 0.0951 0.0951 0.0302 0.0302 0.0082 0.0082 0.0034 0.0034 0.0014 0.0014 0.0006 0.0006 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 -1.1522 ev ! total energy = -654.99288864 Ry Harris-Foulkes estimate = -654.99288864 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -169.68474590 Ry hartree contribution = 133.53105619 Ry xc contribution = -203.58859321 Ry ewald contribution = -415.24533603 Ry smearing contrib. (-TS) = -0.00526968 Ry convergence has been achieved in 17 iterations Writing output data file AlNCl4.save init_run : 10.92s CPU 7.75s WALL ( 1 calls) electrons : 384.95s CPU 275.79s WALL ( 1 calls) Called by init_run: wfcinit : 7.35s CPU 5.31s WALL ( 1 calls) potinit : 0.40s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 254.18s CPU 202.40s WALL ( 17 calls) sum_band : 104.45s CPU 56.85s WALL ( 17 calls) v_of_rho : 0.93s CPU 0.48s WALL ( 18 calls) v_h : 0.07s CPU 0.04s WALL ( 18 calls) v_xc : 0.86s CPU 0.44s WALL ( 18 calls) newd : 24.84s CPU 15.48s WALL ( 18 calls) mix_rho : 0.80s CPU 0.41s WALL ( 17 calls) Called by c_bands: init_us_2 : 3.12s CPU 1.63s WALL ( 280 calls) cegterg : 213.86s CPU 181.63s WALL ( 136 calls) Called by sum_band: sum_band:bec : 11.50s CPU 5.81s WALL ( 136 calls) addusdens : 16.84s CPU 11.33s WALL ( 17 calls) Called by *egterg: h_psi : 142.91s CPU 111.77s WALL ( 487 calls) s_psi : 23.68s CPU 23.64s WALL ( 487 calls) g_psi : 0.34s CPU 0.37s WALL ( 343 calls) cdiaghg : 17.20s CPU 17.43s WALL ( 479 calls) cegterg:over : 9.76s CPU 9.71s WALL ( 343 calls) cegterg:upda : 8.02s CPU 8.15s WALL ( 343 calls) cegterg:last : 3.62s CPU 3.62s WALL ( 136 calls) cdiaghg:chol : 0.95s CPU 1.10s WALL ( 479 calls) cdiaghg:inve : 0.81s CPU 0.79s WALL ( 479 calls) cdiaghg:para : 1.43s CPU 1.48s WALL ( 958 calls) Called by h_psi: h_psi:vloc : 101.57s CPU 70.67s WALL ( 487 calls) h_psi:vnl : 40.09s CPU 40.13s WALL ( 487 calls) add_vuspsi : 20.18s CPU 20.20s WALL ( 487 calls) General routines calbec : 45.48s CPU 32.93s WALL ( 623 calls) fft : 2.06s CPU 1.08s WALL ( 542 calls) ffts : 0.30s CPU 0.14s WALL ( 140 calls) fftw : 132.56s CPU 84.25s WALL ( 256520 calls) interpolate : 0.84s CPU 0.43s WALL ( 140 calls) Parallel routines fft_scatter : 46.12s CPU 32.70s WALL ( 257202 calls) PWSCF : 6m42.90s CPU 4m58.66s WALL This run was terminated on: 20:26:33 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=