Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:13 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 98 57 16 5320 2345 344 Max 99 58 17 5327 2364 348 Sum 3547 2059 577 191631 84643 12449 bravais-lattice index = 14 lattice parameter (alat) = 10.1894 a.u. unit-cell volume = 1946.5081 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.189403 celldm(2)= 1.326280 celldm(3)= 1.387315 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 1.326280 0.000000 ) a(3) = ( 0.000000 0.000000 1.387315 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.753989 -0.000000 ) b(3) = ( 0.000000 0.000000 0.720817 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.2402724), wk = 0.0555556 k( 3) = ( 0.0000000 0.2513296 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2513296 0.2402724), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2402724), wk = 0.1111111 k( 7) = ( 0.2500000 0.2513296 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2513296 0.2402724), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2402724), wk = 0.0555556 k( 11) = ( -0.5000000 0.2513296 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2513296 0.2402724), wk = 0.0555556 k( 13) = ( 0.0000000 0.2513296 -0.2402724), wk = 0.0555556 k( 14) = ( -0.2500000 0.2513296 -0.2402724), wk = 0.1111111 k( 15) = ( 0.5000000 0.2513296 -0.2402724), wk = 0.0555556 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 = 0.0555556 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 = 0.1111111 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 = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 191631 G-vectors FFT dimensions: ( 60, 80, 81) Smooth grid: 84643 G-vectors FFT dimensions: ( 45, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 616, 124) NL pseudopotentials 1.43 Mb ( 308, 304) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5322) G-vector shells 0.02 Mb ( 2682) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.66 Mb ( 616, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.92375, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 13.0 secs total energy = -573.66357456 Ry Harris-Foulkes estimate = -577.72989452 Ry estimated scf accuracy < 5.19136877 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 4.1 total cpu time spent up to now is 24.7 secs total energy = -572.74345628 Ry Harris-Foulkes estimate = -580.32153921 Ry estimated scf accuracy < 20.65076812 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.9 total cpu time spent up to now is 34.9 secs total energy = -576.68616079 Ry Harris-Foulkes estimate = -576.92939953 Ry estimated scf accuracy < 0.70898499 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 2.3 total cpu time spent up to now is 41.5 secs total energy = -576.69786264 Ry Harris-Foulkes estimate = -576.74504061 Ry estimated scf accuracy < 0.16815378 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 5.3 total cpu time spent up to now is 53.0 secs total energy = -576.74613936 Ry Harris-Foulkes estimate = -576.75795520 Ry estimated scf accuracy < 0.03250195 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60.1 secs total energy = -576.74969624 Ry Harris-Foulkes estimate = -576.75087873 Ry estimated scf accuracy < 0.00251989 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 7.1 total cpu time spent up to now is 74.5 secs total energy = -576.75130420 Ry Harris-Foulkes estimate = -576.75165876 Ry estimated scf accuracy < 0.00109906 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 80.5 secs total energy = -576.75131182 Ry Harris-Foulkes estimate = -576.75138923 Ry estimated scf accuracy < 0.00022398 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 89.2 secs total energy = -576.75140766 Ry Harris-Foulkes estimate = -576.75142054 Ry estimated scf accuracy < 0.00002956 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.7 total cpu time spent up to now is 97.6 secs total energy = -576.75141186 Ry Harris-Foulkes estimate = -576.75141583 Ry estimated scf accuracy < 0.00000901 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 105.1 secs total energy = -576.75141368 Ry Harris-Foulkes estimate = -576.75141373 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 4.1 total cpu time spent up to now is 115.8 secs total energy = -576.75141387 Ry Harris-Foulkes estimate = -576.75141393 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.0 total cpu time spent up to now is 121.8 secs total energy = -576.75141387 Ry Harris-Foulkes estimate = -576.75141388 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 4.0 total cpu time spent up to now is 131.8 secs total energy = -576.75141389 Ry Harris-Foulkes estimate = -576.75141390 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 137.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10553 PWs) bands (ev): -24.1955 -24.1955 -24.1483 -24.1483 -24.1382 -24.1382 -24.1073 -24.1073 -15.5675 -15.5675 -15.5516 -15.5516 -13.7963 -13.7963 -13.7872 -13.7872 -13.6089 -13.6089 -13.5907 -13.5907 -12.9848 -12.9848 -12.9292 -12.9292 -8.0034 -8.0034 -7.9198 -7.9198 -7.9074 -7.9074 -7.7768 -7.7768 -7.7349 -7.7349 -7.6743 -7.6743 -7.6497 -7.6497 -7.6338 -7.6338 -7.6039 -7.6039 -7.5680 -7.5680 -7.4847 -7.4847 -7.4118 -7.4118 -6.2362 -6.2362 -6.2231 -6.2231 -3.7238 -3.7238 -3.2396 -3.2396 -1.3531 -1.3531 -1.2796 -1.2796 -0.9647 -0.9647 -0.6932 -0.6932 -0.0640 -0.0640 0.0138 0.0138 0.5204 0.5204 0.7116 0.7116 0.9719 0.9719 1.0446 1.0446 1.9765 1.9765 2.1017 2.1017 2.1852 2.1852 2.2253 2.2253 2.3954 2.3954 2.4194 2.4194 2.4468 2.4468 2.4589 2.4589 3.1340 3.1340 3.3316 3.3316 3.3780 3.3780 3.5121 3.5121 3.6425 3.6425 3.7835 3.7835 7.9043 7.9043 8.1466 8.1466 8.4501 8.4501 8.5281 8.5281 8.6574 8.6574 8.9304 8.9304 9.1886 9.1886 10.2863 10.2863 10.5934 10.5934 10.9282 10.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2403 ( 10615 PWs) bands (ev): -24.1875 -24.1875 -24.1675 -24.1675 -24.1231 -24.1231 -24.1112 -24.1112 -15.5683 -15.5683 -15.5605 -15.5605 -13.7939 -13.7939 -13.7894 -13.7894 -13.5981 -13.5981 -13.5895 -13.5895 -12.9648 -12.9648 -12.9365 -12.9365 -7.9986 -7.9986 -7.9638 -7.9638 -7.8753 -7.8753 -7.8153 -7.8153 -7.7571 -7.7571 -7.7228 -7.7228 -7.6397 -7.6397 -7.6352 -7.6352 -7.5630 -7.5630 -7.5364 -7.5364 -7.4834 -7.4834 -7.4269 -7.4269 -6.2423 -6.2423 -6.2297 -6.2297 -3.5863 -3.5863 -3.3475 -3.3475 -1.3333 -1.3333 -1.2968 -1.2968 -0.8131 -0.8131 -0.6879 -0.6879 -0.0827 -0.0827 -0.0102 -0.0102 0.5754 0.5754 0.6707 0.6707 0.9985 0.9985 1.0512 1.0512 1.8459 1.8459 1.8626 1.8626 2.2958 2.2958 2.3079 2.3079 2.4019 2.4019 2.4176 2.4176 2.4709 2.4709 2.4726 2.4726 3.2874 3.2874 3.3002 3.3002 3.3106 3.3106 3.4436 3.4436 3.6188 3.6188 3.6779 3.6779 7.9839 7.9839 8.1726 8.1726 8.2485 8.2485 8.3892 8.3892 9.0704 9.0704 9.3441 9.3441 9.7954 9.7954 9.8439 9.8439 10.1813 10.1813 10.6015 10.6015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.0000 ( 10576 PWs) bands (ev): -24.1954 -24.1954 -24.1484 -24.1484 -24.1381 -24.1381 -24.1073 -24.1073 -15.5761 -15.5761 -15.5446 -15.5446 -13.7940 -13.7940 -13.7894 -13.7894 -13.6076 -13.6076 -13.5943 -13.5943 -12.9810 -12.9810 -12.9335 -12.9335 -8.0027 -8.0027 -7.9108 -7.9108 -7.9067 -7.9067 -7.7695 -7.7695 -7.7301 -7.7301 -7.6702 -7.6702 -7.6497 -7.6497 -7.6259 -7.6259 -7.6024 -7.6024 -7.5645 -7.5645 -7.4809 -7.4809 -7.4143 -7.4143 -6.2676 -6.2676 -6.1828 -6.1828 -3.7108 -3.7108 -3.3409 -3.3409 -1.3771 -1.3771 -1.2582 -1.2582 -1.0905 -1.0905 -0.5796 -0.5796 -0.0745 -0.0745 0.0341 0.0341 0.5258 0.5258 0.7150 0.7150 0.8618 0.8618 1.0577 1.0577 1.9424 1.9424 2.0130 2.0130 2.1491 2.1491 2.3600 2.3600 2.3908 2.3908 2.4101 2.4101 2.4436 2.4436 2.4783 2.4783 3.3352 3.3352 3.3642 3.3642 3.3732 3.3732 3.6144 3.6144 3.6237 3.6237 3.7700 3.7700 7.7666 7.7666 8.1519 8.1519 8.2912 8.2912 8.3517 8.3517 8.6380 8.6380 8.9142 8.9142 9.3384 9.3384 10.3413 10.3413 10.7253 10.7253 10.8544 10.8544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.2403 ( 10582 PWs) bands (ev): -24.1874 -24.1874 -24.1674 -24.1674 -24.1231 -24.1231 -24.1113 -24.1113 -15.5731 -15.5731 -15.5574 -15.5574 -13.7928 -13.7928 -13.7905 -13.7905 -13.5982 -13.5982 -13.5918 -13.5918 -12.9628 -12.9628 -12.9388 -12.9388 -7.9979 -7.9979 -7.9626 -7.9626 -7.8658 -7.8658 -7.8068 -7.8068 -7.7579 -7.7579 -7.7232 -7.7232 -7.6390 -7.6390 -7.6263 -7.6263 -7.5556 -7.5556 -7.5331 -7.5331 -7.4783 -7.4783 -7.4279 -7.4279 -6.2554 -6.2554 -6.2100 -6.2100 -3.6009 -3.6009 -3.4185 -3.4185 -1.3453 -1.3453 -1.2862 -1.2862 -0.8905 -0.8905 -0.6349 -0.6349 -0.0800 -0.0800 -0.0241 -0.0241 0.5797 0.5797 0.6744 0.6744 0.9142 0.9142 1.0292 1.0292 1.8739 1.8739 1.8966 1.8966 2.2324 2.2324 2.3737 2.3737 2.4091 2.4091 2.4136 2.4136 2.4549 2.4549 2.4819 2.4819 3.2912 3.2912 3.3127 3.3127 3.3657 3.3657 3.4653 3.4653 3.6824 3.6824 3.7698 3.7698 7.9031 7.9031 8.1003 8.1003 8.2358 8.2358 8.2702 8.2702 9.0319 9.0319 9.2779 9.2779 9.8846 9.8846 9.9700 9.9700 10.2450 10.2450 10.6143 10.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10614 PWs) bands (ev): -24.1822 -24.1822 -24.1462 -24.1462 -24.1391 -24.1391 -24.1198 -24.1198 -15.4041 -15.4041 -15.3860 -15.3860 -14.3184 -14.3184 -14.2979 -14.2979 -13.3141 -13.3141 -13.2767 -13.2767 -13.0274 -13.0274 -12.9701 -12.9701 -7.9473 -7.9473 -7.9248 -7.9248 -7.9145 -7.9145 -7.7912 -7.7912 -7.7334 -7.7334 -7.6869 -7.6869 -7.6307 -7.6307 -7.6228 -7.6228 -7.5355 -7.5355 -7.4960 -7.4960 -7.4801 -7.4801 -7.4193 -7.4193 -5.8039 -5.8039 -5.7795 -5.7795 -3.9604 -3.9604 -3.7189 -3.7189 -1.4455 -1.4455 -1.2378 -1.2378 -0.7874 -0.7874 -0.7359 -0.7359 -0.0422 -0.0422 0.1259 0.1259 0.1710 0.1710 0.2305 0.2305 1.3749 1.3749 1.4326 1.4326 1.7266 1.7266 1.7929 1.7929 1.8275 1.8275 2.0836 2.0836 2.1901 2.1901 2.3366 2.3366 2.5503 2.5503 2.6563 2.6563 2.9950 2.9950 3.1529 3.1529 3.4766 3.4766 3.5423 3.5423 3.5898 3.5898 3.7951 3.7951 7.8553 7.8553 7.9867 7.9867 8.0031 8.0031 9.1048 9.1048 9.4104 9.4104 9.6508 9.6508 9.9530 9.9530 10.0035 10.0035 10.5535 10.5535 10.7122 10.7122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2403 ( 10576 PWs) bands (ev): -24.1759 -24.1759 -24.1604 -24.1604 -24.1290 -24.1290 -24.1219 -24.1219 -15.4047 -15.4047 -15.3949 -15.3949 -14.3169 -14.3169 -14.3034 -14.3034 -13.2966 -13.2966 -13.2775 -13.2775 -13.0060 -13.0060 -12.9770 -12.9770 -7.9576 -7.9576 -7.9449 -7.9449 -7.8919 -7.8919 -7.8244 -7.8244 -7.7209 -7.7209 -7.7015 -7.7015 -7.6357 -7.6357 -7.5973 -7.5973 -7.5795 -7.5795 -7.5306 -7.5306 -7.4544 -7.4544 -7.4162 -7.4162 -5.7909 -5.7909 -5.7796 -5.7796 -3.8694 -3.8694 -3.7494 -3.7494 -1.4289 -1.4289 -1.3248 -1.3248 -0.6792 -0.6792 -0.6578 -0.6578 0.0285 0.0285 0.0704 0.0704 0.1840 0.1840 0.1905 0.1905 1.3445 1.3445 1.3599 1.3599 1.7219 1.7219 1.7422 1.7422 1.7733 1.7733 1.8430 1.8430 2.3898 2.3898 2.4125 2.4125 2.5915 2.5915 2.6541 2.6541 3.0537 3.0537 3.1191 3.1191 3.5012 3.5012 3.5433 3.5433 3.6124 3.6124 3.7060 3.7060 7.8599 7.8599 7.9468 7.9468 8.3422 8.3422 8.8733 8.8733 9.4377 9.4377 9.6869 9.6869 9.7570 9.7570 10.3196 10.3196 10.4685 10.4685 10.7221 10.7221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.0000 ( 10580 PWs) bands (ev): -24.1821 -24.1821 -24.1463 -24.1463 -24.1390 -24.1390 -24.1198 -24.1198 -15.4099 -15.4099 -15.3817 -15.3817 -14.3155 -14.3155 -14.3020 -14.3020 -13.3061 -13.3061 -13.2859 -13.2859 -13.0217 -13.0217 -12.9764 -12.9764 -7.9444 -7.9444 -7.9213 -7.9213 -7.9089 -7.9089 -7.7832 -7.7832 -7.7234 -7.7234 -7.6855 -7.6855 -7.6263 -7.6263 -7.6222 -7.6222 -7.5348 -7.5348 -7.4932 -7.4932 -7.4754 -7.4754 -7.4205 -7.4205 -5.8212 -5.8212 -5.7577 -5.7577 -3.9407 -3.9407 -3.7891 -3.7891 -1.4948 -1.4948 -1.2295 -1.2295 -0.9172 -0.9172 -0.6830 -0.6830 -0.0556 -0.0556 0.1602 0.1602 0.1948 0.1948 0.2239 0.2239 1.3388 1.3388 1.4619 1.4619 1.6762 1.6762 1.7943 1.7943 1.8268 1.8268 2.0540 2.0540 2.1008 2.1008 2.4655 2.4655 2.5711 2.5711 2.6541 2.6541 3.0778 3.0778 3.1517 3.1517 3.4678 3.4678 3.5681 3.5681 3.7121 3.7121 3.8006 3.8006 7.8904 7.8904 7.9281 7.9281 8.0386 8.0386 8.9682 8.9682 8.9861 8.9861 9.7623 9.7623 9.9590 9.9590 10.1619 10.1619 10.6151 10.6151 10.8780 10.8780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.2403 ( 10596 PWs) bands (ev): -24.1758 -24.1758 -24.1604 -24.1604 -24.1291 -24.1291 -24.1219 -24.1219 -15.4079 -15.4079 -15.3933 -15.3933 -14.3163 -14.3163 -14.3051 -14.3051 -13.2933 -13.2933 -13.2821 -13.2821 -13.0032 -13.0032 -12.9803 -12.9803 -7.9561 -7.9561 -7.9421 -7.9421 -7.8826 -7.8826 -7.8157 -7.8157 -7.7159 -7.7159 -7.7024 -7.7024 -7.6318 -7.6318 -7.5923 -7.5923 -7.5758 -7.5758 -7.5257 -7.5257 -7.4542 -7.4542 -7.4168 -7.4168 -5.7994 -5.7994 -5.7676 -5.7676 -3.8728 -3.8728 -3.7971 -3.7971 -1.4615 -1.4615 -1.3346 -1.3346 -0.7554 -0.7554 -0.6545 -0.6545 0.0171 0.0171 0.1018 0.1018 0.1661 0.1661 0.1939 0.1939 1.3137 1.3137 1.3701 1.3701 1.6918 1.6918 1.7748 1.7748 1.7989 1.7989 1.8486 1.8486 2.3273 2.3273 2.4569 2.4569 2.6009 2.6009 2.6471 2.6471 3.0861 3.0861 3.1213 3.1213 3.4695 3.4695 3.6221 3.6221 3.6888 3.6888 3.7860 3.7860 7.8641 7.8641 7.9019 7.9019 8.4153 8.4153 8.8750 8.8750 9.2680 9.2680 9.5845 9.5845 9.6416 9.6416 10.1920 10.1920 10.5959 10.5959 10.6857 10.6858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10598 PWs) bands (ev): -24.1506 -24.1506 -24.1506 -24.1506 -24.1421 -24.1421 -24.1421 -24.1421 -14.9486 -14.9486 -14.9486 -14.9486 -14.9265 -14.9265 -14.9265 -14.9265 -13.1323 -13.1323 -13.1323 -13.1323 -13.0777 -13.0777 -13.0777 -13.0777 -7.9141 -7.9141 -7.9141 -7.9141 -7.8486 -7.8486 -7.8486 -7.8486 -7.7027 -7.7027 -7.7027 -7.7027 -7.5894 -7.5894 -7.5894 -7.5894 -7.5205 -7.5205 -7.5205 -7.5205 -7.4222 -7.4222 -7.4222 -7.4222 -4.7841 -4.7841 -4.7841 -4.7841 -4.7779 -4.7779 -4.7779 -4.7779 -1.2590 -1.2590 -1.2590 -1.2590 -0.8291 -0.8291 -0.8291 -0.8291 0.0281 0.0281 0.0281 0.0281 0.1585 0.1585 0.1585 0.1585 1.3050 1.3050 1.3050 1.3050 1.3799 1.3799 1.3799 1.3799 2.1006 2.1006 2.1006 2.1006 2.2454 2.2454 2.2454 2.2454 2.6727 2.6727 2.6727 2.6727 2.8676 2.8676 2.8676 2.8676 3.4714 3.4714 3.4714 3.4714 3.7566 3.7566 3.7566 3.7566 7.7801 7.7801 7.7801 7.7801 8.5677 8.5677 8.5677 8.5677 10.2917 10.2917 10.2917 10.2917 10.6731 10.6731 10.6731 10.6731 10.8728 10.8728 10.8728 10.8728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2403 ( 10606 PWs) bands (ev): -24.1484 -24.1484 -24.1484 -24.1484 -24.1442 -24.1442 -24.1442 -24.1442 -14.9484 -14.9484 -14.9484 -14.9484 -14.9352 -14.9352 -14.9352 -14.9352 -13.1094 -13.1094 -13.1094 -13.1094 -13.0820 -13.0820 -13.0820 -13.0820 -7.9138 -7.9138 -7.9138 -7.9138 -7.8743 -7.8743 -7.8743 -7.8743 -7.6887 -7.6887 -7.6887 -7.6887 -7.6282 -7.6282 -7.6282 -7.6282 -7.4912 -7.4912 -7.4912 -7.4912 -7.4448 -7.4448 -7.4448 -7.4448 -4.7616 -4.7616 -4.7616 -4.7616 -4.7566 -4.7566 -4.7566 -4.7566 -1.1700 -1.1700 -1.1700 -1.1700 -0.9539 -0.9539 -0.9539 -0.9539 0.1180 0.1180 0.1180 0.1180 0.1794 0.1794 0.1794 0.1794 1.2444 1.2444 1.2444 1.2444 1.2850 1.2850 1.2850 1.2850 2.1064 2.1064 2.1064 2.1064 2.1768 2.1768 2.1768 2.1768 2.7831 2.7831 2.7831 2.7831 2.8792 2.8792 2.8792 2.8792 3.5577 3.5577 3.5577 3.5577 3.7050 3.7050 3.7050 3.7050 7.9623 7.9623 7.9623 7.9623 8.3606 8.3606 8.3606 8.3606 10.3664 10.3664 10.3664 10.3664 10.5703 10.5703 10.5703 10.5703 10.8581 10.8581 10.8581 10.8581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.0000 ( 10614 PWs) bands (ev): -24.1505 -24.1505 -24.1505 -24.1505 -24.1421 -24.1421 -24.1421 -24.1421 -14.9483 -14.9483 -14.9483 -14.9483 -14.9283 -14.9283 -14.9283 -14.9283 -13.1234 -13.1234 -13.1234 -13.1234 -13.0875 -13.0875 -13.0874 -13.0874 -7.9133 -7.9133 -7.9078 -7.9078 -7.8426 -7.8426 -7.8399 -7.8399 -7.6978 -7.6978 -7.6910 -7.6910 -7.5896 -7.5896 -7.5833 -7.5833 -7.5226 -7.5226 -7.5200 -7.5200 -7.4213 -7.4213 -7.4211 -7.4211 -4.8095 -4.8095 -4.8094 -4.8094 -4.7624 -4.7624 -4.7618 -4.7618 -1.3252 -1.3252 -1.3238 -1.3238 -0.8606 -0.8606 -0.8573 -0.8573 0.0393 0.0393 0.0432 0.0432 0.1768 0.1768 0.1823 0.1823 1.3146 1.3146 1.3157 1.3157 1.3846 1.3846 1.3853 1.3853 2.0991 2.0991 2.1010 2.1010 2.1802 2.1802 2.1822 2.1822 2.7496 2.7496 2.7499 2.7499 2.8591 2.8591 2.8591 2.8591 3.4716 3.4716 3.4748 3.4748 3.8246 3.8246 3.8279 3.8279 7.8307 7.8307 7.8318 7.8318 8.6039 8.6039 8.6046 8.6046 9.9351 9.9351 9.9418 9.9418 10.4662 10.4662 10.4777 10.4777 10.9610 10.9610 10.9995 10.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.2403 ( 10590 PWs) bands (ev): -24.1484 -24.1484 -24.1484 -24.1484 -24.1442 -24.1442 -24.1442 -24.1442 -14.9486 -14.9486 -14.9486 -14.9486 -14.9362 -14.9362 -14.9362 -14.9362 -13.1053 -13.1053 -13.1053 -13.1053 -13.0871 -13.0871 -13.0871 -13.0871 -7.9098 -7.9098 -7.9062 -7.9062 -7.8678 -7.8678 -7.8672 -7.8672 -7.6842 -7.6842 -7.6815 -7.6815 -7.6264 -7.6264 -7.6247 -7.6247 -7.4911 -7.4911 -7.4900 -7.4900 -7.4442 -7.4442 -7.4439 -7.4439 -4.7761 -4.7761 -4.7761 -4.7761 -4.7532 -4.7532 -4.7527 -4.7527 -1.2215 -1.2215 -1.2208 -1.2208 -0.9851 -0.9851 -0.9838 -0.9838 0.1089 0.1089 0.1117 0.1117 0.1801 0.1801 0.1826 0.1826 1.2690 1.2690 1.2699 1.2699 1.3075 1.3075 1.3078 1.3078 2.0973 2.0973 2.0973 2.0973 2.1488 2.1488 2.1489 2.1489 2.8088 2.8088 2.8094 2.8094 2.8630 2.8630 2.8632 2.8632 3.5985 3.5985 3.5998 3.5998 3.7726 3.7726 3.7743 3.7743 7.9913 7.9913 7.9914 7.9914 8.3790 8.3790 8.3801 8.3801 10.0927 10.0927 10.0938 10.0938 10.3988 10.3988 10.4077 10.4077 10.8493 10.8493 10.8611 10.8611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.2403 ( 10582 PWs) bands (ev): -24.1874 -24.1874 -24.1674 -24.1674 -24.1231 -24.1231 -24.1113 -24.1113 -15.5731 -15.5731 -15.5574 -15.5574 -13.7928 -13.7928 -13.7905 -13.7905 -13.5982 -13.5982 -13.5918 -13.5918 -12.9628 -12.9628 -12.9388 -12.9388 -7.9979 -7.9979 -7.9626 -7.9626 -7.8658 -7.8658 -7.8068 -7.8068 -7.7579 -7.7579 -7.7232 -7.7232 -7.6390 -7.6390 -7.6263 -7.6263 -7.5556 -7.5556 -7.5331 -7.5331 -7.4783 -7.4783 -7.4279 -7.4279 -6.2554 -6.2554 -6.2100 -6.2100 -3.6009 -3.6009 -3.4185 -3.4185 -1.3453 -1.3453 -1.2862 -1.2862 -0.8905 -0.8905 -0.6349 -0.6349 -0.0800 -0.0800 -0.0241 -0.0241 0.5797 0.5797 0.6744 0.6744 0.9142 0.9142 1.0292 1.0292 1.8739 1.8739 1.8966 1.8966 2.2324 2.2324 2.3737 2.3737 2.4091 2.4091 2.4136 2.4136 2.4549 2.4549 2.4819 2.4819 3.2912 3.2912 3.3127 3.3127 3.3657 3.3657 3.4653 3.4653 3.6824 3.6824 3.7698 3.7698 7.9031 7.9031 8.1003 8.1003 8.2358 8.2358 8.2702 8.2702 9.0319 9.0319 9.2779 9.2779 9.8846 9.8846 9.9700 9.9700 10.2450 10.2450 10.6143 10.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.2403 ( 10596 PWs) bands (ev): -24.1758 -24.1758 -24.1604 -24.1604 -24.1291 -24.1291 -24.1219 -24.1219 -15.4079 -15.4079 -15.3933 -15.3933 -14.3163 -14.3163 -14.3051 -14.3051 -13.2933 -13.2933 -13.2821 -13.2821 -13.0032 -13.0032 -12.9803 -12.9803 -7.9561 -7.9561 -7.9421 -7.9421 -7.8826 -7.8826 -7.8157 -7.8157 -7.7159 -7.7159 -7.7024 -7.7024 -7.6318 -7.6318 -7.5923 -7.5923 -7.5758 -7.5758 -7.5257 -7.5257 -7.4542 -7.4542 -7.4168 -7.4168 -5.7994 -5.7994 -5.7676 -5.7676 -3.8728 -3.8728 -3.7971 -3.7971 -1.4615 -1.4615 -1.3346 -1.3346 -0.7554 -0.7554 -0.6545 -0.6545 0.0171 0.0171 0.1018 0.1018 0.1661 0.1661 0.1939 0.1939 1.3137 1.3137 1.3701 1.3701 1.6918 1.6918 1.7748 1.7748 1.7989 1.7989 1.8486 1.8486 2.3273 2.3273 2.4569 2.4569 2.6009 2.6009 2.6471 2.6471 3.0861 3.0861 3.1213 3.1213 3.4695 3.4695 3.6221 3.6221 3.6888 3.6888 3.7860 3.7860 7.8641 7.8641 7.9019 7.9019 8.4153 8.4153 8.8750 8.8750 9.2680 9.2680 9.5845 9.5845 9.6416 9.6416 10.1919 10.1919 10.5960 10.5960 10.6857 10.6857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.2403 ( 10590 PWs) bands (ev): -24.1484 -24.1484 -24.1484 -24.1484 -24.1442 -24.1442 -24.1442 -24.1442 -14.9486 -14.9486 -14.9486 -14.9486 -14.9362 -14.9362 -14.9362 -14.9362 -13.1053 -13.1053 -13.1053 -13.1053 -13.0871 -13.0871 -13.0871 -13.0871 -7.9098 -7.9098 -7.9062 -7.9062 -7.8678 -7.8678 -7.8672 -7.8672 -7.6842 -7.6842 -7.6815 -7.6815 -7.6264 -7.6264 -7.6247 -7.6247 -7.4911 -7.4911 -7.4900 -7.4900 -7.4442 -7.4442 -7.4439 -7.4439 -4.7761 -4.7761 -4.7761 -4.7761 -4.7532 -4.7532 -4.7527 -4.7527 -1.2215 -1.2215 -1.2208 -1.2208 -0.9851 -0.9851 -0.9838 -0.9838 0.1089 0.1089 0.1117 0.1117 0.1801 0.1801 0.1825 0.1825 1.2690 1.2690 1.2699 1.2699 1.3075 1.3075 1.3078 1.3078 2.0973 2.0973 2.0973 2.0973 2.1488 2.1488 2.1489 2.1489 2.8088 2.8088 2.8094 2.8094 2.8630 2.8630 2.8632 2.8632 3.5985 3.5985 3.5998 3.5998 3.7726 3.7726 3.7743 3.7743 7.9913 7.9913 7.9914 7.9914 8.3790 8.3790 8.3801 8.3801 10.0927 10.0927 10.0938 10.0938 10.3988 10.3988 10.4077 10.4077 10.8493 10.8493 10.8611 10.8611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6206 ev ! total energy = -576.75141388 Ry Harris-Foulkes estimate = -576.75141389 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.76850294 Ry hartree contribution = 165.50188085 Ry xc contribution = -151.21820758 Ry ewald contribution = -358.26658421 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file KAsO2.save init_run : 3.13s CPU 3.31s WALL ( 1 calls) electrons : 129.88s CPU 132.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.71s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 112.46s CPU 113.49s WALL ( 15 calls) sum_band : 15.34s CPU 16.11s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.14s WALL ( 16 calls) newd : 1.78s CPU 2.65s WALL ( 16 calls) mix_rho : 0.14s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.40s WALL ( 465 calls) cegterg : 107.97s CPU 108.85s WALL ( 225 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.46s WALL ( 225 calls) addusdens : 1.31s CPU 1.97s WALL ( 15 calls) Called by *egterg: h_psi : 60.47s CPU 61.02s WALL ( 989 calls) s_psi : 7.29s CPU 7.32s WALL ( 989 calls) g_psi : 0.17s CPU 0.18s WALL ( 749 calls) cdiaghg : 25.74s CPU 25.95s WALL ( 974 calls) cegterg:over : 5.65s CPU 5.64s WALL ( 749 calls) cegterg:upda : 4.77s CPU 4.85s WALL ( 749 calls) cegterg:last : 1.77s CPU 1.75s WALL ( 225 calls) cdiaghg:chol : 1.58s CPU 1.62s WALL ( 974 calls) cdiaghg:inve : 1.25s CPU 1.25s WALL ( 974 calls) cdiaghg:para : 2.20s CPU 2.18s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 46.93s CPU 47.48s WALL ( 989 calls) h_psi:vnl : 13.32s CPU 13.27s WALL ( 989 calls) add_vuspsi : 6.57s CPU 6.61s WALL ( 989 calls) General routines calbec : 9.16s CPU 9.10s WALL ( 1214 calls) fft : 0.39s CPU 0.37s WALL ( 480 calls) ffts : 0.02s CPU 0.04s WALL ( 124 calls) fftw : 51.51s CPU 52.10s WALL ( 357796 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 18.74s CPU 19.19s WALL ( 358400 calls) PWSCF : 2m17.45s CPU 2m22.63s WALL This run was terminated on: 19:38:35 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=