Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 3 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 66 18 8590 3731 522 Max 117 67 20 8597 3767 526 Sum 4207 2411 657 309389 134849 18867 bravais-lattice index = 14 lattice parameter (alat) = 11.1328 a.u. unit-cell volume = 3098.7321 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.132754 celldm(2)= 1.304318 celldm(3)= 1.721839 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 1.304318 0.000000 ) a(3) = ( 0.000000 0.000000 1.721839 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.766684 -0.000000 ) b(3) = ( 0.000000 0.000000 0.580774 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6521592 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8609197 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6521592 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8609197 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6521592 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8609197 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6521592 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8609197 ) 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 0.1935914), wk = 0.0740741 k( 3) = ( 0.0000000 0.2555613 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2555613 0.1935914), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1935914), wk = 0.1481481 k( 7) = ( 0.3333333 0.2555613 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2555613 0.1935914), 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: 309389 G-vectors FFT dimensions: ( 72, 90, 120) Smooth grid: 134849 G-vectors FFT dimensions: ( 50, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.71 Mb ( 926, 192) NL pseudopotentials 3.50 Mb ( 463, 496) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 8595) G-vector shells 0.03 Mb ( 4242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.85 Mb ( 926, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.91 Mb ( 496, 2, 192) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 159.81703, renormalised to 160.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 26.8 secs total energy = -911.24922045 Ry Harris-Foulkes estimate = -914.73265861 Ry estimated scf accuracy < 4.64599746 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 4.9 total cpu time spent up to now is 44.0 secs total energy = -912.26901225 Ry Harris-Foulkes estimate = -914.79574379 Ry estimated scf accuracy < 5.35048269 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 4.0 total cpu time spent up to now is 57.7 secs total energy = -913.37029759 Ry Harris-Foulkes estimate = -913.37515542 Ry estimated scf accuracy < 0.02971663 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 10.8 total cpu time spent up to now is 86.4 secs total energy = -913.40226591 Ry Harris-Foulkes estimate = -913.40412975 Ry estimated scf accuracy < 0.00372969 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 5.4 total cpu time spent up to now is 103.8 secs total energy = -913.40294240 Ry Harris-Foulkes estimate = -913.40398245 Ry estimated scf accuracy < 0.00240829 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.0 total cpu time spent up to now is 115.8 secs total energy = -913.40340047 Ry Harris-Foulkes estimate = -913.40341397 Ry estimated scf accuracy < 0.00004206 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 132.0 secs total energy = -913.40344015 Ry Harris-Foulkes estimate = -913.40344545 Ry estimated scf accuracy < 0.00001346 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 2.9 total cpu time spent up to now is 143.3 secs total energy = -913.40344225 Ry Harris-Foulkes estimate = -913.40344244 Ry estimated scf accuracy < 0.00000092 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 3.9 total cpu time spent up to now is 158.4 secs total energy = -913.40344271 Ry Harris-Foulkes estimate = -913.40344273 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 169.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16767 PWs) bands (ev): -21.5292 -21.5292 -21.4932 -21.4932 -21.4428 -21.4428 -21.4421 -21.4421 -21.4355 -21.4355 -21.4316 -21.4316 -21.4229 -21.4229 -21.4013 -21.4013 -17.6421 -17.6421 -17.6356 -17.6356 -17.6301 -17.6301 -17.6163 -17.6163 -14.3968 -14.3968 -14.3870 -14.3870 -14.3815 -14.3815 -14.3814 -14.3814 -14.3712 -14.3712 -14.3649 -14.3649 -14.3594 -14.3594 -14.3549 -14.3549 -6.4332 -6.4332 -6.4316 -6.4316 -6.4013 -6.4013 -6.2997 -6.2997 -6.2479 -6.2479 -6.2311 -6.2311 -6.1697 -6.1697 -6.0045 -6.0045 -5.6810 -5.6810 -5.6663 -5.6663 -5.6316 -5.6316 -5.5961 -5.5961 -5.4529 -5.4529 -5.4475 -5.4475 -5.4091 -5.4091 -5.3960 -5.3960 -5.3477 -5.3477 -5.3359 -5.3359 -5.2780 -5.2780 -5.2454 -5.2454 -5.1823 -5.1823 -5.1040 -5.1040 -5.0999 -5.0999 -5.0776 -5.0776 -3.1743 -3.1743 -3.0081 -3.0081 -2.7436 -2.7436 -2.7360 -2.7360 -1.6444 -1.6444 -1.5877 -1.5877 -1.5728 -1.5728 -1.5587 -1.5587 -1.5467 -1.5467 -1.5174 -1.5174 -1.4941 -1.4941 -1.4394 -1.4394 -1.3861 -1.3861 -1.3618 -1.3618 -1.3477 -1.3477 -1.3079 -1.3079 2.1314 2.1314 2.1831 2.1831 2.4403 2.4403 2.4510 2.4510 2.4523 2.4523 2.4921 2.4921 2.4961 2.4961 2.5189 2.5189 2.5359 2.5359 2.5717 2.5717 2.5750 2.5750 2.5852 2.5852 2.6272 2.6272 2.6433 2.6433 2.7100 2.7100 2.7269 2.7269 4.0501 4.0501 4.0836 4.0836 4.1798 4.1798 4.1903 4.1903 7.3580 7.3580 8.7957 8.7957 9.0018 9.0018 9.3239 9.3239 9.6615 9.6615 9.6643 9.6643 9.8896 9.8896 9.9284 9.9284 10.0477 10.0477 10.2133 10.2133 10.4415 10.4415 10.4574 10.4574 10.7690 10.7690 10.8637 10.8638 10.9431 10.9431 10.9923 10.9923 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1936 ( 16838 PWs) bands (ev): -21.5219 -21.5219 -21.5045 -21.5045 -21.4426 -21.4426 -21.4422 -21.4422 -21.4315 -21.4315 -21.4311 -21.4311 -21.4182 -21.4182 -21.4065 -21.4065 -17.6383 -17.6383 -17.6326 -17.6326 -17.6316 -17.6316 -17.6216 -17.6216 -14.3947 -14.3947 -14.3900 -14.3900 -14.3812 -14.3812 -14.3809 -14.3809 -14.3698 -14.3698 -14.3669 -14.3669 -14.3579 -14.3579 -14.3559 -14.3559 -6.4373 -6.4373 -6.4340 -6.4340 -6.3755 -6.3755 -6.3212 -6.3212 -6.2577 -6.2577 -6.2479 -6.2479 -6.1164 -6.1164 -6.0390 -6.0390 -5.6652 -5.6652 -5.6522 -5.6522 -5.6277 -5.6277 -5.6026 -5.6026 -5.4720 -5.4720 -5.4447 -5.4447 -5.4330 -5.4330 -5.3887 -5.3887 -5.3302 -5.3302 -5.3007 -5.3007 -5.2653 -5.2653 -5.2406 -5.2406 -5.1902 -5.1902 -5.1531 -5.1531 -5.0945 -5.0945 -5.0862 -5.0862 -3.1084 -3.1084 -3.0195 -3.0195 -2.7859 -2.7859 -2.7750 -2.7750 -1.6248 -1.6248 -1.5728 -1.5728 -1.5415 -1.5415 -1.5288 -1.5288 -1.5206 -1.5206 -1.5149 -1.5149 -1.4928 -1.4928 -1.4778 -1.4778 -1.3884 -1.3884 -1.3729 -1.3729 -1.3675 -1.3675 -1.3293 -1.3293 2.1995 2.1995 2.2531 2.2531 2.3523 2.3523 2.3988 2.3988 2.4601 2.4601 2.4729 2.4729 2.4892 2.4892 2.5268 2.5268 2.5324 2.5324 2.5577 2.5577 2.5689 2.5689 2.6146 2.6146 2.6305 2.6305 2.6682 2.6682 2.6965 2.6965 2.7034 2.7034 4.0810 4.0810 4.1096 4.1096 4.1457 4.1457 4.1632 4.1632 7.6120 7.6120 8.2131 8.2131 9.3618 9.3618 9.5681 9.5681 9.5870 9.5870 9.7037 9.7037 9.7523 9.7523 9.9849 9.9849 10.0619 10.0619 10.1855 10.1855 10.4365 10.4365 10.5306 10.5306 10.6225 10.6225 10.6691 10.6691 10.9239 10.9240 10.9315 10.9315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2556-0.0000 ( 16888 PWs) bands (ev): -21.5130 -21.5130 -21.4816 -21.4816 -21.4754 -21.4754 -21.4575 -21.4575 -21.4297 -21.4297 -21.4249 -21.4249 -21.4132 -21.4132 -21.4035 -21.4035 -17.6407 -17.6407 -17.6375 -17.6375 -17.6268 -17.6268 -17.6199 -17.6199 -14.3931 -14.3931 -14.3856 -14.3856 -14.3855 -14.3855 -14.3826 -14.3826 -14.3668 -14.3668 -14.3632 -14.3632 -14.3605 -14.3605 -14.3586 -14.3586 -6.4082 -6.4082 -6.3981 -6.3981 -6.3671 -6.3671 -6.2923 -6.2923 -6.2431 -6.2431 -6.1918 -6.1918 -6.1725 -6.1725 -6.0503 -6.0503 -5.6639 -5.6639 -5.6332 -5.6332 -5.5960 -5.5960 -5.5700 -5.5700 -5.5261 -5.5261 -5.5226 -5.5226 -5.4572 -5.4572 -5.4305 -5.4305 -5.3721 -5.3721 -5.2840 -5.2840 -5.2371 -5.2371 -5.2245 -5.2245 -5.1978 -5.1978 -5.1617 -5.1617 -5.1214 -5.1214 -5.1083 -5.1083 -3.0534 -3.0534 -2.9269 -2.9269 -2.8453 -2.8453 -2.7813 -2.7813 -1.5967 -1.5967 -1.5840 -1.5840 -1.5681 -1.5681 -1.5650 -1.5650 -1.5302 -1.5302 -1.5071 -1.5071 -1.4721 -1.4721 -1.4386 -1.4386 -1.4247 -1.4247 -1.4229 -1.4229 -1.3816 -1.3816 -1.3556 -1.3556 2.1382 2.1382 2.1591 2.1591 2.4538 2.4538 2.4626 2.4626 2.4796 2.4796 2.4826 2.4826 2.4924 2.4924 2.5368 2.5368 2.5545 2.5545 2.5824 2.5824 2.5947 2.5947 2.5981 2.5981 2.6274 2.6274 2.6638 2.6638 2.6986 2.6986 2.7061 2.7061 4.0595 4.0595 4.0760 4.0760 4.1816 4.1816 4.1868 4.1868 7.8414 7.8414 8.7503 8.7503 9.2280 9.2280 9.4297 9.4297 9.4728 9.4728 9.6426 9.6426 9.8399 9.8399 9.8796 9.8796 10.1793 10.1793 10.2191 10.2191 10.4669 10.4669 10.6061 10.6061 10.6187 10.6187 10.7929 10.7929 10.8399 10.8399 10.8558 10.8558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2556 0.1936 ( 16877 PWs) bands (ev): -21.5066 -21.5066 -21.4916 -21.4916 -21.4715 -21.4715 -21.4629 -21.4629 -21.4233 -21.4233 -21.4195 -21.4195 -21.4153 -21.4153 -21.4080 -21.4080 -17.6368 -17.6368 -17.6335 -17.6335 -17.6300 -17.6300 -17.6245 -17.6245 -14.3915 -14.3915 -14.3879 -14.3879 -14.3844 -14.3844 -14.3830 -14.3830 -14.3660 -14.3660 -14.3644 -14.3644 -14.3599 -14.3599 -14.3591 -14.3591 -6.4000 -6.4000 -6.3812 -6.3812 -6.3723 -6.3723 -6.3237 -6.3237 -6.2302 -6.2302 -6.1974 -6.1974 -6.1468 -6.1468 -6.0816 -6.0816 -5.6534 -5.6534 -5.6298 -5.6298 -5.5940 -5.5940 -5.5702 -5.5702 -5.5158 -5.5158 -5.5071 -5.5071 -5.4605 -5.4605 -5.4233 -5.4233 -5.3627 -5.3627 -5.3119 -5.3119 -5.2632 -5.2632 -5.2456 -5.2456 -5.1806 -5.1806 -5.1586 -5.1586 -5.1161 -5.1161 -5.1072 -5.1072 -3.0085 -3.0085 -2.9407 -2.9407 -2.8449 -2.8449 -2.8084 -2.8084 -1.6428 -1.6428 -1.6171 -1.6171 -1.5791 -1.5791 -1.5556 -1.5556 -1.4988 -1.4988 -1.4830 -1.4830 -1.4725 -1.4725 -1.4284 -1.4284 -1.4162 -1.4162 -1.4073 -1.4073 -1.3851 -1.3851 -1.3638 -1.3638 2.2149 2.2149 2.2345 2.2345 2.3920 2.3920 2.4062 2.4062 2.4671 2.4671 2.4717 2.4717 2.4892 2.4892 2.5216 2.5216 2.5644 2.5644 2.5920 2.5920 2.6017 2.6017 2.6220 2.6220 2.6376 2.6376 2.6454 2.6454 2.6737 2.6737 2.6869 2.6869 4.0887 4.0887 4.1028 4.1028 4.1499 4.1499 4.1584 4.1584 8.0548 8.0548 8.5231 8.5231 9.1802 9.1802 9.3368 9.3368 9.5318 9.5318 9.7033 9.7033 9.8275 9.8275 9.8942 9.8942 10.1958 10.1958 10.2984 10.2984 10.3936 10.3936 10.5838 10.5838 10.6418 10.6418 10.7042 10.7042 10.8185 10.8185 10.9098 10.9098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 16888 PWs) bands (ev): -21.5085 -21.5085 -21.4861 -21.4861 -21.4421 -21.4421 -21.4417 -21.4417 -21.4331 -21.4331 -21.4315 -21.4315 -21.4313 -21.4313 -21.4163 -21.4163 -17.6413 -17.6413 -17.6397 -17.6397 -17.6353 -17.6353 -17.6298 -17.6298 -14.3985 -14.3985 -14.3937 -14.3937 -14.3848 -14.3848 -14.3820 -14.3820 -14.3658 -14.3658 -14.3624 -14.3624 -14.3622 -14.3622 -14.3611 -14.3611 -6.4304 -6.4304 -6.3910 -6.3910 -6.3264 -6.3264 -6.2924 -6.2924 -6.2540 -6.2540 -6.2393 -6.2393 -6.2131 -6.2131 -6.1071 -6.1071 -5.6533 -5.6533 -5.6451 -5.6451 -5.6176 -5.6176 -5.5804 -5.5804 -5.4558 -5.4558 -5.3938 -5.3938 -5.3874 -5.3874 -5.3502 -5.3502 -5.3297 -5.3297 -5.2634 -5.2634 -5.2573 -5.2573 -5.2020 -5.2020 -5.1862 -5.1862 -5.1671 -5.1671 -5.0994 -5.0994 -5.0917 -5.0917 -2.9355 -2.9355 -2.9155 -2.9155 -2.8945 -2.8945 -2.8577 -2.8577 -1.6910 -1.6910 -1.5920 -1.5920 -1.5376 -1.5376 -1.5363 -1.5363 -1.5223 -1.5223 -1.5033 -1.5033 -1.4865 -1.4865 -1.4682 -1.4682 -1.4452 -1.4452 -1.4358 -1.4358 -1.3410 -1.3410 -1.3306 -1.3306 2.1267 2.1267 2.1763 2.1763 2.2890 2.2890 2.3252 2.3252 2.3907 2.3907 2.4214 2.4214 2.4680 2.4680 2.4915 2.4915 2.5375 2.5375 2.5686 2.5686 2.5778 2.5778 2.5792 2.5792 2.6070 2.6070 2.6538 2.6538 2.6710 2.6710 2.7053 2.7053 3.9934 3.9934 4.0010 4.0010 4.0458 4.0458 4.0714 4.0714 8.0436 8.0436 8.9530 8.9530 9.0797 9.0797 9.3609 9.3609 9.6004 9.6004 9.7075 9.7075 9.9025 9.9025 10.0091 10.0091 10.2602 10.2602 10.3314 10.3314 10.3725 10.3725 10.5333 10.5333 10.6261 10.6261 10.6528 10.6528 10.9744 10.9744 11.3187 11.3191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1936 ( 16885 PWs) bands (ev): -21.5037 -21.5037 -21.4927 -21.4927 -21.4420 -21.4420 -21.4418 -21.4418 -21.4315 -21.4315 -21.4313 -21.4313 -21.4279 -21.4279 -21.4198 -21.4198 -17.6389 -17.6389 -17.6381 -17.6381 -17.6365 -17.6365 -17.6326 -17.6326 -14.3962 -14.3962 -14.3939 -14.3939 -14.3835 -14.3835 -14.3819 -14.3819 -14.3696 -14.3696 -14.3695 -14.3695 -14.3585 -14.3585 -14.3575 -14.3575 -6.4264 -6.4264 -6.4019 -6.4019 -6.3153 -6.3153 -6.2952 -6.2952 -6.2598 -6.2598 -6.2536 -6.2536 -6.1764 -6.1764 -6.1262 -6.1262 -5.6502 -5.6502 -5.6380 -5.6380 -5.6165 -5.6165 -5.5797 -5.5797 -5.4468 -5.4468 -5.4103 -5.4103 -5.3841 -5.3841 -5.3505 -5.3505 -5.3188 -5.3188 -5.2701 -5.2701 -5.2486 -5.2486 -5.2180 -5.2180 -5.1943 -5.1943 -5.1765 -5.1765 -5.0956 -5.0956 -5.0830 -5.0830 -2.9497 -2.9497 -2.9240 -2.9240 -2.8779 -2.8779 -2.8439 -2.8439 -1.6558 -1.6558 -1.5978 -1.5978 -1.5850 -1.5850 -1.5752 -1.5752 -1.5405 -1.5405 -1.5364 -1.5364 -1.4668 -1.4668 -1.4495 -1.4495 -1.4049 -1.4049 -1.3961 -1.3961 -1.3500 -1.3500 -1.3374 -1.3374 2.1224 2.1224 2.1921 2.1921 2.2414 2.2414 2.3299 2.3299 2.4133 2.4133 2.4220 2.4220 2.4711 2.4711 2.4904 2.4904 2.5470 2.5470 2.5714 2.5714 2.5811 2.5811 2.5854 2.5854 2.6006 2.6006 2.6209 2.6209 2.6895 2.6895 2.7035 2.7035 3.9982 3.9982 4.0269 4.0269 4.0287 4.0287 4.0615 4.0615 8.2308 8.2308 8.6435 8.6435 9.3574 9.3574 9.4996 9.4996 9.5671 9.5671 9.7121 9.7121 9.7712 9.7712 9.8636 9.8636 10.2608 10.2608 10.3222 10.3222 10.4076 10.4076 10.4750 10.4750 10.5137 10.5137 10.7384 10.7384 10.9107 10.9107 11.2382 11.2382 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2556-0.0000 ( 16839 PWs) bands (ev): -21.4950 -21.4950 -21.4751 -21.4751 -21.4649 -21.4649 -21.4529 -21.4529 -21.4327 -21.4327 -21.4319 -21.4319 -21.4215 -21.4215 -21.4170 -21.4170 -17.6412 -17.6412 -17.6404 -17.6404 -17.6342 -17.6342 -17.6314 -17.6314 -14.3950 -14.3950 -14.3904 -14.3904 -14.3882 -14.3882 -14.3844 -14.3844 -14.3646 -14.3646 -14.3629 -14.3629 -14.3620 -14.3620 -14.3612 -14.3612 -6.3917 -6.3917 -6.3571 -6.3571 -6.3347 -6.3347 -6.2810 -6.2810 -6.2434 -6.2434 -6.2235 -6.2235 -6.1980 -6.1980 -6.1399 -6.1399 -5.6446 -5.6446 -5.6010 -5.6010 -5.5715 -5.5715 -5.5484 -5.5484 -5.5017 -5.5017 -5.4492 -5.4492 -5.4218 -5.4218 -5.4060 -5.4060 -5.3340 -5.3340 -5.3055 -5.3055 -5.2645 -5.2645 -5.1795 -5.1795 -5.1685 -5.1685 -5.1633 -5.1633 -5.1269 -5.1269 -5.1152 -5.1152 -2.9248 -2.9248 -2.9050 -2.9050 -2.8803 -2.8803 -2.8583 -2.8583 -1.6332 -1.6332 -1.6050 -1.6050 -1.5921 -1.5921 -1.5764 -1.5764 -1.5649 -1.5649 -1.4877 -1.4877 -1.4594 -1.4594 -1.4446 -1.4446 -1.4288 -1.4288 -1.4065 -1.4065 -1.4009 -1.4009 -1.3672 -1.3672 2.1480 2.1480 2.1739 2.1739 2.2867 2.2867 2.3020 2.3020 2.4229 2.4229 2.4309 2.4309 2.4791 2.4791 2.5094 2.5094 2.5369 2.5369 2.5452 2.5452 2.5812 2.5812 2.6147 2.6147 2.6295 2.6295 2.6578 2.6578 2.6744 2.6744 2.6885 2.6885 3.9936 3.9936 3.9979 3.9979 4.0507 4.0507 4.0635 4.0635 8.4701 8.4701 9.0932 9.0932 9.4706 9.4706 9.5048 9.5048 9.7469 9.7469 9.7627 9.7627 9.7940 9.7940 9.9255 9.9255 9.9933 9.9933 10.1799 10.1799 10.3319 10.3319 10.6155 10.6155 10.7487 10.7487 10.8144 10.8144 10.8862 10.8862 10.9128 10.9128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2556 0.1936 ( 16859 PWs) bands (ev): -21.4908 -21.4908 -21.4811 -21.4811 -21.4624 -21.4624 -21.4566 -21.4566 -21.4288 -21.4288 -21.4278 -21.4278 -21.4234 -21.4234 -21.4202 -21.4202 -17.6389 -17.6389 -17.6386 -17.6386 -17.6357 -17.6357 -17.6338 -17.6338 -14.3930 -14.3930 -14.3908 -14.3908 -14.3867 -14.3867 -14.3846 -14.3846 -14.3667 -14.3667 -14.3662 -14.3662 -14.3610 -14.3610 -14.3600 -14.3600 -6.3839 -6.3839 -6.3587 -6.3587 -6.3227 -6.3227 -6.2956 -6.2956 -6.2398 -6.2398 -6.2311 -6.2311 -6.1866 -6.1866 -6.1552 -6.1552 -5.6329 -5.6329 -5.6043 -5.6043 -5.5745 -5.5745 -5.5486 -5.5486 -5.4977 -5.4977 -5.4521 -5.4521 -5.4269 -5.4269 -5.4082 -5.4082 -5.3187 -5.3187 -5.2936 -5.2936 -5.2525 -5.2525 -5.2157 -5.2157 -5.1773 -5.1773 -5.1599 -5.1599 -5.1257 -5.1257 -5.1088 -5.1088 -2.9274 -2.9274 -2.9051 -2.9051 -2.8816 -2.8816 -2.8565 -2.8565 -1.6260 -1.6260 -1.6118 -1.6118 -1.5956 -1.5956 -1.5758 -1.5758 -1.5195 -1.5195 -1.4895 -1.4895 -1.4734 -1.4734 -1.4660 -1.4660 -1.4273 -1.4273 -1.4168 -1.4168 -1.3914 -1.3914 -1.3719 -1.3719 2.1506 2.1506 2.2098 2.2098 2.2218 2.2218 2.2833 2.2833 2.4333 2.4333 2.4429 2.4429 2.4954 2.4954 2.5061 2.5061 2.5470 2.5470 2.5608 2.5608 2.5745 2.5745 2.5992 2.5992 2.6381 2.6381 2.6542 2.6542 2.6754 2.6754 2.6840 2.6840 4.0045 4.0045 4.0194 4.0194 4.0351 4.0351 4.0519 4.0519 8.6317 8.6317 8.9591 8.9591 9.5532 9.5532 9.5703 9.5703 9.6614 9.6614 9.7247 9.7247 9.7867 9.7867 9.8676 9.8676 10.0240 10.0240 10.1384 10.1384 10.3955 10.3955 10.5180 10.5180 10.6924 10.6924 10.7801 10.7802 10.9397 10.9397 11.0762 11.0762 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1770 ev ! total energy = -913.40344272 Ry Harris-Foulkes estimate = -913.40344272 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -367.37599438 Ry hartree contribution = 257.81823340 Ry xc contribution = -264.17384176 Ry ewald contribution = -539.67183998 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2CO3.save init_run : 8.87s CPU 5.92s WALL ( 1 calls) electrons : 206.53s CPU 161.62s WALL ( 1 calls) Called by init_run: wfcinit : 6.80s CPU 4.47s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 163.00s CPU 137.85s WALL ( 10 calls) sum_band : 35.47s CPU 19.02s WALL ( 10 calls) v_of_rho : 0.42s CPU 0.21s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.38s CPU 0.20s WALL ( 11 calls) newd : 7.65s CPU 4.57s WALL ( 11 calls) mix_rho : 0.28s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.41s WALL ( 168 calls) cegterg : 154.42s CPU 133.35s WALL ( 80 calls) Called by sum_band: sum_band:bec : 3.34s CPU 1.69s WALL ( 80 calls) addusdens : 4.05s CPU 2.72s WALL ( 10 calls) Called by *egterg: h_psi : 82.98s CPU 60.14s WALL ( 492 calls) s_psi : 9.70s CPU 9.69s WALL ( 492 calls) g_psi : 0.19s CPU 0.19s WALL ( 404 calls) cdiaghg : 43.73s CPU 44.44s WALL ( 484 calls) cegterg:over : 8.04s CPU 8.04s WALL ( 404 calls) cegterg:upda : 7.35s CPU 7.47s WALL ( 404 calls) cegterg:last : 2.35s CPU 2.39s WALL ( 80 calls) cdiaghg:chol : 2.94s CPU 3.01s WALL ( 484 calls) cdiaghg:inve : 2.14s CPU 2.22s WALL ( 484 calls) cdiaghg:para : 4.19s CPU 4.28s WALL ( 968 calls) Called by h_psi: h_psi:vloc : 61.54s CPU 41.33s WALL ( 492 calls) h_psi:vnl : 20.63s CPU 18.23s WALL ( 492 calls) add_vuspsi : 9.39s CPU 8.82s WALL ( 492 calls) General routines calbec : 19.36s CPU 13.55s WALL ( 572 calls) fft : 1.08s CPU 0.56s WALL ( 325 calls) ffts : 0.18s CPU 0.08s WALL ( 84 calls) fftw : 71.06s CPU 45.05s WALL ( 212844 calls) interpolate : 0.38s CPU 0.20s WALL ( 84 calls) Parallel routines fft_scatter : 30.12s CPU 20.62s WALL ( 213253 calls) PWSCF : 3m40.93s CPU 2m55.30s WALL This run was terminated on: 0:33:58 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=