Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:22:46 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 47 27 7 3653 1643 235 Max 48 28 8 3660 1670 244 Sum 3403 1995 547 263207 119255 17241 bravais-lattice index = 14 lattice parameter (alat) = 12.1415 a.u. unit-cell volume = 3360.8101 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 12.141489 celldm(2)= 1.039844 celldm(3)= 1.805759 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 1.039844 0.000000 ) a(3) = ( 0.000000 0.000000 1.805759 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.961682 -0.000000 ) b(3) = ( 0.000000 0.000000 0.553784 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.9028794 ) 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 ) ( 0.5199222 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9028794 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5199222 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 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] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1845946), wk = 0.0555556 k( 3) = ( 0.0000000 0.3205608 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3205608 0.1845946), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1845946), wk = 0.1111111 k( 7) = ( 0.2500000 0.3205608 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3205608 0.1845946), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1845946), wk = 0.0555556 k( 11) = ( -0.5000000 0.3205608 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3205608 0.1845946), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 263207 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 119255 G-vectors FFT dimensions: ( 50, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 438, 134) NL pseudopotentials 1.28 Mb ( 219, 384) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3660) G-vector shells 0.01 Mb ( 1854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.58 Mb ( 438, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.57 Mb ( 384, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.84752, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.0 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 = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 4.2 total cpu time spent up to now is 41.2 secs total energy = -634.20860634 Ry Harris-Foulkes estimate = -634.53436873 Ry estimated scf accuracy < 0.53277287 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.5 total cpu time spent up to now is 60.7 secs total energy = -634.29907696 Ry Harris-Foulkes estimate = -634.47254202 Ry estimated scf accuracy < 0.32518235 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 75.5 secs total energy = -634.38019845 Ry Harris-Foulkes estimate = -634.38684874 Ry estimated scf accuracy < 0.01647884 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 7.3 total cpu time spent up to now is 96.5 secs total energy = -634.38407531 Ry Harris-Foulkes estimate = -634.38429012 Ry estimated scf accuracy < 0.00096931 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 8.1 total cpu time spent up to now is 118.0 secs total energy = -634.38424186 Ry Harris-Foulkes estimate = -634.38429375 Ry estimated scf accuracy < 0.00011953 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.5 total cpu time spent up to now is 132.5 secs total energy = -634.38427714 Ry Harris-Foulkes estimate = -634.38427713 Ry estimated scf accuracy < 0.00001092 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 2.7 total cpu time spent up to now is 149.1 secs total energy = -634.38428053 Ry Harris-Foulkes estimate = -634.38428080 Ry estimated scf accuracy < 0.00000089 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 2.2 total cpu time spent up to now is 164.8 secs total energy = -634.38428080 Ry Harris-Foulkes estimate = -634.38428070 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-11, avg # of iterations = 3.5 total cpu time spent up to now is 181.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14921 PWs) bands (ev): -25.9719 -25.9719 -25.9699 -25.9699 -25.9580 -25.9580 -25.9579 -25.9579 -25.8879 -25.8879 -25.8835 -25.8835 -25.8813 -25.8813 -25.8789 -25.8789 -9.7329 -9.7329 -9.7286 -9.7286 -9.7098 -9.7098 -9.7010 -9.7010 -9.6665 -9.6665 -9.6307 -9.6307 -9.6227 -9.6227 -9.5462 -9.5462 -9.4897 -9.4897 -9.4735 -9.4735 -9.4518 -9.4518 -9.4479 -9.4479 -9.4386 -9.4386 -9.4191 -9.4191 -9.4114 -9.4114 -9.3900 -9.3900 -9.3513 -9.3513 -9.3205 -9.3205 -9.3058 -9.3058 -9.2960 -9.2960 -9.2883 -9.2883 -9.2794 -9.2794 -9.2722 -9.2722 -9.2640 -9.2640 -7.2981 -7.2981 -7.1376 -7.1376 -5.4436 -5.4436 -5.4119 -5.4119 -5.3277 -5.3277 -5.3181 -5.3181 -2.4706 -2.4706 -2.4595 -2.4595 0.8697 0.8697 0.8978 0.8978 1.7186 1.7186 2.0388 2.0388 2.1158 2.1158 2.2521 2.2521 2.3570 2.3570 2.4590 2.4590 3.3212 3.3212 3.3256 3.3256 3.8853 3.8853 4.0676 4.0676 4.1910 4.1910 4.2200 4.2200 4.6717 4.6717 4.8802 4.8802 5.6248 5.6248 6.3056 6.3056 6.3967 6.3967 6.6106 6.6106 6.6615 6.6615 6.7502 6.7502 6.8292 6.8292 7.9885 7.9885 8.1703 8.1703 8.2237 8.2237 8.3486 8.3486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1846 ( 14887 PWs) bands (ev): -25.9714 -25.9714 -25.9704 -25.9704 -25.9579 -25.9579 -25.9579 -25.9579 -25.8870 -25.8870 -25.8851 -25.8851 -25.8803 -25.8803 -25.8792 -25.8792 -9.7339 -9.7322 -9.7314 -9.7288 -9.7114 -9.7060 -9.7033 -9.6999 -9.6631 -9.6620 -9.6508 -9.6499 -9.5937 -9.5894 -9.5608 -9.5569 -9.4912 -9.4823 -9.4812 -9.4733 -9.4616 -9.4575 -9.4407 -9.4392 -9.4365 -9.4343 -9.4341 -9.4247 -9.4024 -9.3983 -9.3962 -9.3877 -9.3423 -9.3384 -9.3262 -9.3169 -9.3115 -9.3088 -9.3079 -9.2974 -9.2918 -9.2850 -9.2796 -9.2768 -9.2742 -9.2726 -9.2686 -9.2657 -7.2580 -7.2579 -7.1778 -7.1778 -5.4348 -5.4347 -5.4190 -5.4189 -5.3258 -5.3248 -5.3209 -5.3200 -2.4678 -2.4677 -2.4622 -2.4621 0.8755 0.8759 0.8897 0.8900 1.7438 1.7815 1.8697 1.9241 2.1685 2.1730 2.2155 2.2244 2.4061 2.4532 2.4643 2.4958 3.3167 3.3189 3.3234 3.3257 3.9313 3.9430 4.0239 4.0381 4.1949 4.2003 4.2127 4.2147 4.7127 4.7322 4.8182 4.8364 5.8041 5.8110 6.1417 6.1562 6.2762 6.2807 6.3023 6.3263 6.5589 6.5722 6.6997 6.7248 7.2563 7.2710 7.7916 7.7979 8.2713 8.2759 8.2829 8.2939 8.3822 8.3883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3206-0.0000 ( 14942 PWs) bands (ev): -25.9682 -25.9682 -25.9667 -25.9667 -25.9612 -25.9612 -25.9607 -25.9607 -25.8874 -25.8874 -25.8851 -25.8851 -25.8807 -25.8807 -25.8795 -25.8795 -9.7374 -9.7317 -9.7248 -9.7197 -9.7181 -9.7106 -9.7079 -9.7066 -9.6591 -9.6448 -9.6398 -9.6374 -9.6237 -9.6205 -9.5874 -9.5866 -9.4958 -9.4930 -9.4830 -9.4809 -9.4786 -9.4717 -9.4643 -9.4621 -9.4280 -9.4241 -9.4116 -9.4092 -9.3939 -9.3857 -9.3765 -9.3587 -9.3472 -9.3451 -9.3375 -9.3264 -9.3062 -9.3039 -9.2992 -9.2984 -9.2877 -9.2876 -9.2835 -9.2823 -9.2779 -9.2767 -9.2678 -9.2672 -7.1997 -7.1994 -7.1217 -7.1216 -5.4412 -5.4398 -5.4247 -5.4236 -5.3388 -5.3371 -5.3334 -5.3327 -2.4855 -2.4852 -2.4810 -2.4807 0.8640 0.8675 0.8728 0.8759 1.7932 1.8376 1.8515 1.8516 1.8987 1.9035 2.1555 2.1605 2.4336 2.4846 2.5103 2.5141 3.3203 3.3261 3.3285 3.3292 4.0210 4.0218 4.0835 4.0921 4.2745 4.2779 4.3781 4.3955 4.6493 4.6699 4.7889 4.7974 5.8287 5.8679 5.9690 6.0030 6.3094 6.3407 6.8327 6.8580 6.8603 6.8976 6.9423 6.9950 7.6091 7.6263 8.0154 8.0212 8.1442 8.1528 8.2373 8.2437 8.4315 8.4415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3206 0.1846 ( 14911 PWs) bands (ev): -25.9678 -25.9678 -25.9671 -25.9671 -25.9610 -25.9610 -25.9608 -25.9608 -25.8868 -25.8868 -25.8858 -25.8858 -25.8803 -25.8803 -25.8797 -25.8797 -9.7348 -9.7310 -9.7272 -9.7239 -9.7157 -9.7118 -9.7088 -9.7061 -9.6552 -9.6493 -9.6418 -9.6355 -9.6135 -9.6092 -9.5979 -9.5896 -9.4965 -9.4938 -9.4916 -9.4874 -9.4752 -9.4702 -9.4624 -9.4545 -9.4339 -9.4277 -9.4100 -9.4011 -9.3939 -9.3850 -9.3744 -9.3654 -9.3406 -9.3360 -9.3279 -9.3230 -9.3126 -9.3078 -9.3051 -9.3027 -9.2988 -9.2951 -9.2902 -9.2873 -9.2702 -9.2694 -9.2652 -9.2629 -7.1796 -7.1794 -7.1406 -7.1405 -5.4376 -5.4368 -5.4293 -5.4287 -5.3370 -5.3357 -5.3340 -5.3336 -2.4841 -2.4840 -2.4819 -2.4818 0.8710 0.8729 0.8759 0.8777 1.7298 1.7369 1.7532 1.7704 2.0630 2.0727 2.1752 2.1822 2.4434 2.4794 2.4939 2.5142 3.3245 3.3283 3.3304 3.3328 4.0383 4.0537 4.0807 4.0893 4.2846 4.2941 4.3363 4.3577 4.6460 4.6709 4.7217 4.7415 5.8981 5.9118 6.0609 6.0730 6.2857 6.3152 6.5875 6.6245 6.8780 6.9011 6.9725 6.9968 7.7865 7.8018 7.9463 7.9532 8.0782 8.0899 8.2462 8.2574 8.4681 8.4730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14895 PWs) bands (ev): -25.9700 -25.9700 -25.9685 -25.9685 -25.9593 -25.9593 -25.9592 -25.9592 -25.8869 -25.8869 -25.8831 -25.8831 -25.8823 -25.8823 -25.8797 -25.8797 -9.7424 -9.7406 -9.7289 -9.7231 -9.7192 -9.7130 -9.7063 -9.7057 -9.6689 -9.6664 -9.6464 -9.6446 -9.6184 -9.6139 -9.5702 -9.5665 -9.5056 -9.4985 -9.4730 -9.4720 -9.4623 -9.4503 -9.4464 -9.4408 -9.4332 -9.4215 -9.4166 -9.4160 -9.4053 -9.3980 -9.3921 -9.3865 -9.3564 -9.3505 -9.3238 -9.3209 -9.3115 -9.3091 -9.3004 -9.2973 -9.2884 -9.2860 -9.2784 -9.2752 -9.2703 -9.2687 -9.2639 -9.2626 -7.1403 -7.1389 -7.0098 -7.0093 -6.1216 -6.1159 -6.0958 -6.0915 -4.5417 -4.5408 -4.4866 -4.4851 -2.8276 -2.8189 -2.7877 -2.7781 1.1547 1.1743 1.2113 1.2299 1.5732 1.6271 1.9851 2.0505 2.1798 2.1885 2.2130 2.2387 2.4001 2.4521 2.4967 2.5536 3.1274 3.1662 3.4504 3.5047 3.5317 3.5669 3.6621 3.6825 3.9220 4.0287 4.3306 4.3869 4.4061 4.5089 4.5382 4.5547 6.2525 6.2644 6.4172 6.4227 6.6743 6.6862 6.7062 6.7143 6.7498 6.7511 6.9646 7.0103 7.1712 7.2063 7.9108 7.9210 7.9640 7.9682 8.0361 8.0565 8.1471 8.1508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1846 ( 14914 PWs) bands (ev): -25.9697 -25.9697 -25.9689 -25.9689 -25.9593 -25.9593 -25.9592 -25.9592 -25.8863 -25.8863 -25.8847 -25.8847 -25.8811 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3206-0.0000 ( 14916 PWs) bands (ev): -25.9670 -25.9670 -25.9659 -25.9659 -25.9616 -25.9616 -25.9613 -25.9613 -25.8865 -25.8865 -25.8845 -25.8845 -25.8818 -25.8818 -25.8805 -25.8805 -9.7469 -9.7415 -9.7263 -9.7209 -9.7168 -9.7134 -9.7118 -9.7080 -9.6791 -9.6623 -9.6560 -9.6462 -9.6266 -9.6194 -9.6084 -9.6021 -9.4913 -9.4877 -9.4779 -9.4743 -9.4685 -9.4561 -9.4484 -9.4459 -9.4325 -9.4216 -9.4141 -9.4135 -9.4037 -9.3890 -9.3819 -9.3766 -9.3485 -9.3362 -9.3323 -9.3228 -9.3142 -9.3090 -9.3036 -9.3009 -9.2890 -9.2864 -9.2810 -9.2754 -9.2707 -9.2688 -9.2669 -9.2608 -7.0589 -7.0582 -6.9951 -6.9949 -6.1056 -6.1009 -6.0931 -6.0891 -4.5472 -4.5464 -4.5208 -4.5197 -2.8378 -2.8290 -2.8194 -2.8101 1.1175 1.1578 1.1589 1.2121 1.6355 1.6771 1.7033 1.7573 2.1491 2.1992 2.2211 2.2567 2.3693 2.4000 2.4363 2.4746 3.3099 3.3889 3.4856 3.5208 3.5832 3.6294 3.7650 3.8026 4.2311 4.3249 4.3797 4.3911 4.4029 4.4561 4.5320 4.6638 6.2015 6.2352 6.3970 6.4130 6.5384 6.5599 6.6313 6.6694 6.8517 6.8918 7.0544 7.1014 7.4794 7.4917 7.7339 7.7406 8.0442 8.0686 8.1274 8.1392 8.2410 8.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3206 0.1846 ( 14903 PWs) bands (ev): -25.9668 -25.9668 -25.9662 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8.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14856 PWs) bands (ev): -25.9670 -25.9670 -25.9670 -25.9670 -25.9612 -25.9612 -25.9612 -25.9612 -25.8846 -25.8846 -25.8846 -25.8846 -25.8816 -25.8816 -25.8816 -25.8816 -9.7422 -9.7422 -9.7381 -9.7381 -9.7160 -9.7160 -9.7129 -9.7129 -9.6595 -9.6595 -9.6507 -9.6507 -9.6110 -9.6110 -9.6068 -9.6068 -9.4966 -9.4966 -9.4917 -9.4917 -9.4521 -9.4521 -9.4403 -9.4403 -9.4255 -9.4255 -9.4109 -9.4109 -9.3927 -9.3927 -9.3871 -9.3871 -9.3451 -9.3451 -9.3434 -9.3434 -9.3092 -9.3092 -9.3031 -9.3031 -9.2807 -9.2807 -9.2806 -9.2806 -9.2615 -9.2615 -9.2590 -9.2590 -6.7226 -6.7226 -6.7189 -6.7189 -6.6463 -6.6463 -6.6440 -6.6440 -3.6277 -3.6277 -3.6226 -3.6226 -3.5668 -3.5668 -3.5615 -3.5615 1.7209 1.7209 1.7883 1.7883 1.8702 1.8702 1.9134 1.9134 1.9575 1.9575 1.9995 1.9995 2.1109 2.1109 2.1870 2.1870 3.2982 3.2982 3.3855 3.3855 3.7070 3.7070 3.7913 3.7913 3.9302 3.9302 4.0117 4.0117 4.1096 4.1096 4.2272 4.2272 6.6118 6.6118 6.6236 6.6236 6.8850 6.8850 6.8946 6.8946 7.1421 7.1421 7.1528 7.1528 7.4119 7.4119 7.4228 7.4228 8.0427 8.0427 8.0444 8.0444 8.2161 8.2161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1846 ( 14898 PWs) bands (ev): -25.9670 -25.9670 -25.9670 -25.9670 -25.9613 -25.9613 -25.9613 -25.9613 -25.8846 -25.8846 -25.8846 -25.8846 -25.8816 -25.8816 -25.8816 -25.8816 -9.7387 -9.7387 -9.7360 -9.7360 -9.7159 -9.7159 -9.7131 -9.7131 -9.6568 -9.6568 -9.6522 -9.6522 -9.6148 -9.6148 -9.6121 -9.6121 -9.4956 -9.4956 -9.4930 -9.4930 -9.4504 -9.4504 -9.4448 -9.4448 -9.4187 -9.4187 -9.4114 -9.4114 -9.3933 -9.3933 -9.3881 -9.3881 -9.3491 -9.3491 -9.3460 -9.3460 -9.3047 -9.3047 -9.2971 -9.2971 -9.2864 -9.2864 -9.2769 -9.2769 -9.2630 -9.2630 -9.2592 -9.2592 -6.7050 -6.7050 -6.7018 -6.7018 -6.6638 -6.6638 -6.6612 -6.6612 -3.6139 -3.6139 -3.6093 -3.6093 -3.5804 -3.5804 -3.5756 -3.5756 1.7835 1.7835 1.8399 1.8399 1.8758 1.8758 1.9117 1.9117 1.9566 1.9566 1.9897 1.9897 2.0346 2.0346 2.0940 2.0940 3.4498 3.4498 3.5313 3.5313 3.7113 3.7113 3.7845 3.7845 3.8646 3.8646 3.8899 3.8899 4.0950 4.0950 4.1320 4.1320 6.6555 6.6555 6.6658 6.6658 6.8950 6.8950 6.9032 6.9032 7.1878 7.1878 7.2059 7.2059 7.3242 7.3242 7.3487 7.3487 7.9616 7.9616 7.9816 7.9816 8.2290 8.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3206 0.0000 ( 14888 PWs) bands (ev): -25.9652 -25.9652 -25.9652 -25.9652 -25.9623 -25.9623 -25.9623 -25.9623 -25.8843 -25.8843 -25.8843 -25.8843 -25.8827 -25.8827 -25.8827 -25.8827 -9.7440 -9.7440 -9.7378 -9.7378 -9.7167 -9.7167 -9.7099 -9.7099 -9.6759 -9.6759 -9.6626 -9.6626 -9.6326 -9.6326 -9.6265 -9.6265 -9.4844 -9.4844 -9.4654 -9.4654 -9.4523 -9.4523 -9.4361 -9.4361 -9.4264 -9.4264 -9.4123 -9.4123 -9.4031 -9.4031 -9.3973 -9.3973 -9.3401 -9.3401 -9.3331 -9.3331 -9.3064 -9.3064 -9.2958 -9.2958 -9.2890 -9.2890 -9.2758 -9.2758 -9.2660 -9.2660 -9.2617 -9.2617 -6.6797 -6.6797 -6.6778 -6.6778 -6.6304 -6.6304 -6.6293 -6.6293 -3.6366 -3.6366 -3.6320 -3.6320 -3.6043 -3.6043 -3.5994 -3.5994 1.6323 1.6323 1.6579 1.6579 1.8014 1.8014 1.8359 1.8359 1.9864 1.9864 2.0334 2.0334 2.0512 2.0512 2.0950 2.0950 3.6772 3.6772 3.7203 3.7203 3.7948 3.7948 3.8606 3.8606 3.9558 3.9558 3.9712 3.9712 4.1960 4.1960 4.3089 4.3089 6.4787 6.4787 6.5017 6.5017 6.7283 6.7283 6.7574 6.7574 7.1807 7.1807 7.1850 7.1850 7.4100 7.4100 7.4214 7.4214 7.9079 7.9079 7.9221 7.9221 8.1740 8.1740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3206 0.1846 ( 14890 PWs) bands (ev): -25.9652 -25.9652 -25.9652 -25.9652 -25.9623 -25.9623 -25.9623 -25.9623 -25.8843 -25.8843 -25.8843 -25.8843 -25.8828 -25.8828 -25.8828 -25.8828 -9.7383 -9.7383 -9.7319 -9.7319 -9.7200 -9.7200 -9.7119 -9.7119 -9.6741 -9.6741 -9.6614 -9.6614 -9.6401 -9.6401 -9.6314 -9.6314 -9.4877 -9.4877 -9.4667 -9.4667 -9.4449 -9.4449 -9.4376 -9.4376 -9.4254 -9.4254 -9.4107 -9.4107 -9.4032 -9.4032 -9.4000 -9.4000 -9.3388 -9.3388 -9.3339 -9.3339 -9.3072 -9.3072 -9.2943 -9.2943 -9.2851 -9.2851 -9.2785 -9.2785 -9.2673 -9.2673 -9.2610 -9.2610 -6.6680 -6.6680 -6.6663 -6.6663 -6.6418 -6.6418 -6.6405 -6.6405 -3.6295 -3.6295 -3.6252 -3.6252 -3.6120 -3.6120 -3.6076 -3.6076 1.6976 1.6976 1.7297 1.7297 1.8022 1.8022 1.8670 1.8670 1.9152 1.9152 1.9878 1.9878 2.0114 2.0114 2.0553 2.0553 3.6900 3.6900 3.7440 3.7440 3.7781 3.7781 3.8315 3.8315 3.9947 3.9947 4.0533 4.0533 4.1563 4.1563 4.2476 4.2476 6.5233 6.5233 6.5457 6.5457 6.6689 6.6689 6.6931 6.6931 7.2652 7.2652 7.2781 7.2781 7.4099 7.4099 7.4163 7.4163 7.9055 7.9055 7.9153 7.9153 8.1143 8.1148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2659 ev ! total energy = -634.38428083 Ry Harris-Foulkes estimate = -634.38428083 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.76896279 Ry hartree contribution = 128.20121841 Ry xc contribution = -182.29777237 Ry ewald contribution = -391.51876408 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KAs.save init_run : 11.42s CPU 7.22s WALL ( 1 calls) electrons : 236.06s CPU 171.91s WALL ( 1 calls) Called by init_run: wfcinit : 9.88s CPU 6.30s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 188.73s CPU 147.11s WALL ( 10 calls) sum_band : 42.22s CPU 21.92s WALL ( 10 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.28s CPU 0.14s WALL ( 10 calls) newd : 4.80s CPU 2.69s WALL ( 10 calls) mix_rho : 0.22s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.19s WALL ( 252 calls) cegterg : 183.65s CPU 144.48s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.23s CPU 2.14s WALL ( 120 calls) addusdens : 1.32s CPU 0.89s WALL ( 10 calls) Called by *egterg: h_psi : 125.75s CPU 86.36s WALL ( 627 calls) s_psi : 11.20s CPU 9.69s WALL ( 627 calls) g_psi : 0.12s CPU 0.07s WALL ( 495 calls) cdiaghg : 42.80s CPU 42.37s WALL ( 603 calls) cegterg:over : 4.56s CPU 4.56s WALL ( 495 calls) cegterg:upda : 3.00s CPU 2.90s WALL ( 495 calls) cegterg:last : 1.14s CPU 1.12s WALL ( 120 calls) cdiaghg:chol : 1.26s CPU 1.20s WALL ( 603 calls) cdiaghg:inve : 0.97s CPU 1.03s WALL ( 603 calls) cdiaghg:para : 2.53s CPU 2.51s WALL ( 1206 calls) Called by h_psi: h_psi:vloc : 112.53s CPU 75.99s WALL ( 627 calls) h_psi:vnl : 13.05s CPU 10.26s WALL ( 627 calls) add_vuspsi : 6.37s CPU 5.04s WALL ( 627 calls) General routines calbec : 11.11s CPU 7.46s WALL ( 747 calls) fft : 1.06s CPU 0.56s WALL ( 304 calls) ffts : 0.17s CPU 0.09s WALL ( 80 calls) fftw : 139.59s CPU 89.42s WALL ( 206116 calls) interpolate : 0.42s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 103.76s CPU 70.15s WALL ( 206500 calls) PWSCF : 4m17.88s CPU 3m12.02s WALL This run was terminated on: 17:25:58 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=