Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0:13:23 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 72 processors 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 k-point group (pool) 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 72 28 8 3417 862 129 Max 73 29 9 3422 885 133 Sum 5185 2077 583 246185 62847 9377 bravais-lattice index = 14 lattice parameter (alat) = 12.8292 a.u. unit-cell volume = 1493.0898 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 12.829222 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 246185 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 62847 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 228, 94) NL pseudopotentials 0.35 Mb ( 114, 204) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3420) G-vector shells 0.01 Mb ( 980) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 228, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.59 Mb ( 204, 2, 94) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 77.95087, renormalised to 78.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 7.3 total cpu time spent up to now is 31.8 secs total energy = -737.67892280 Ry Harris-Foulkes estimate = -737.68861360 Ry estimated scf accuracy < 0.02707055 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 2.4 total cpu time spent up to now is 40.2 secs total energy = -737.68213763 Ry Harris-Foulkes estimate = -737.68272477 Ry estimated scf accuracy < 0.00217861 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 3.4 total cpu time spent up to now is 50.3 secs total energy = -737.68253759 Ry Harris-Foulkes estimate = -737.68263225 Ry estimated scf accuracy < 0.00032794 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 2.4 total cpu time spent up to now is 58.0 secs total energy = -737.68260794 Ry Harris-Foulkes estimate = -737.68261228 Ry estimated scf accuracy < 0.00001619 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 66.8 secs total energy = -737.68261235 Ry Harris-Foulkes estimate = -737.68261199 Ry estimated scf accuracy < 0.00000044 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs total energy = -737.68261249 Ry Harris-Foulkes estimate = -737.68261248 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 3.8 total cpu time spent up to now is 86.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -19.2793 -19.2793 -19.2441 -19.2441 -15.5782 -15.5782 -15.5779 -15.5779 -15.5476 -15.5476 -15.5190 -15.5190 -15.5030 -15.5030 -15.5028 -15.5028 -15.4765 -15.4765 -15.4763 -15.4763 -12.6493 -12.6493 -12.6275 -12.6275 -12.6204 -12.6204 -12.6203 -12.6203 -12.5441 -12.5441 -12.5440 -12.5440 -12.5285 -12.5285 -12.4919 -12.4919 -12.4916 -12.4916 -12.4539 -12.4539 -12.4539 -12.4539 -12.4515 -12.4515 -4.0676 -4.0676 -3.9411 -3.9411 -3.7186 -3.7186 -3.2157 -3.2157 -3.2157 -3.2157 -3.0674 -3.0674 -3.0674 -3.0674 -0.9563 -0.9563 -0.9455 -0.9455 -0.9454 -0.9454 3.2953 3.2953 4.9531 4.9531 4.9532 4.9532 5.4256 5.4256 6.5436 6.5436 6.5437 6.5437 9.6393 9.6393 10.4025 10.4025 11.4790 11.4790 11.5649 11.5649 11.5649 11.5649 11.9760 11.9760 12.0540 12.0540 12.0540 12.0540 12.9373 12.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7850 PWs) bands (ev): -19.2768 -19.2768 -19.2466 -19.2466 -15.5776 -15.5776 -15.5731 -15.5731 -15.5477 -15.5477 -15.5218 -15.5218 -15.5029 -15.5029 -15.5002 -15.5002 -15.4787 -15.4787 -15.4767 -15.4767 -12.6448 -12.6448 -12.6233 -12.6233 -12.6162 -12.6162 -12.6105 -12.6105 -12.5464 -12.5464 -12.5447 -12.5447 -12.5251 -12.5251 -12.4960 -12.4960 -12.4920 -12.4920 -12.4644 -12.4644 -12.4629 -12.4629 -12.4540 -12.4540 -4.0655 -4.0655 -4.0025 -4.0025 -3.6130 -3.6130 -3.2290 -3.2290 -3.1975 -3.1975 -3.0560 -3.0560 -3.0069 -3.0069 -1.3167 -1.3167 -0.9810 -0.9810 -0.9698 -0.9698 3.7614 3.7614 5.0614 5.0614 5.1502 5.1502 5.6063 5.6063 6.6128 6.6128 6.8023 6.8023 9.7212 9.7212 10.1218 10.1218 10.4720 10.4720 10.7076 10.7076 11.4371 11.4371 11.5020 11.5020 12.0344 12.0344 12.1973 12.1973 12.2098 12.2098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7897 PWs) bands (ev): -19.2716 -19.2716 -19.2518 -19.2518 -15.5766 -15.5766 -15.5623 -15.5623 -15.5498 -15.5498 -15.5274 -15.5274 -15.5027 -15.5027 -15.4934 -15.4934 -15.4851 -15.4851 -15.4769 -15.4769 -12.6421 -12.6421 -12.6194 -12.6194 -12.5919 -12.5919 -12.5896 -12.5896 -12.5591 -12.5591 -12.5476 -12.5476 -12.5200 -12.5200 -12.4995 -12.4995 -12.4929 -12.4929 -12.4841 -12.4841 -12.4833 -12.4833 -12.4567 -12.4567 -4.0818 -4.0818 -4.0465 -4.0465 -3.4933 -3.4933 -3.2463 -3.2463 -3.1311 -3.1311 -3.0420 -3.0420 -2.8205 -2.8205 -1.9436 -1.9436 -1.0253 -1.0253 -1.0075 -1.0075 4.1898 4.1898 5.2308 5.2308 5.9934 5.9934 6.1567 6.1567 6.9080 6.9080 7.5964 7.5964 8.3393 8.3393 8.8853 8.8853 8.9895 8.9895 10.6282 10.6282 11.2132 11.2132 11.5003 11.5003 12.0796 12.0796 12.4166 12.4167 12.6287 12.6288 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 7850 PWs) bands (ev): -19.2768 -19.2768 -19.2466 -19.2466 -15.5774 -15.5774 -15.5732 -15.5732 -15.5477 -15.5477 -15.5218 -15.5218 -15.5027 -15.5027 -15.5004 -15.5004 -15.4788 -15.4788 -15.4765 -15.4765 -12.6447 -12.6447 -12.6232 -12.6232 -12.6163 -12.6163 -12.6105 -12.6105 -12.5464 -12.5464 -12.5448 -12.5448 -12.5251 -12.5251 -12.4962 -12.4962 -12.4919 -12.4919 -12.4644 -12.4644 -12.4629 -12.4629 -12.4539 -12.4539 -4.0655 -4.0655 -4.0025 -4.0025 -3.6130 -3.6130 -3.2290 -3.2290 -3.1975 -3.1975 -3.0560 -3.0560 -3.0069 -3.0069 -1.3169 -1.3169 -0.9809 -0.9809 -0.9697 -0.9697 3.7614 3.7614 5.0615 5.0615 5.1501 5.1501 5.6063 5.6063 6.6128 6.6128 6.8022 6.8022 9.7212 9.7212 10.1217 10.1217 10.4720 10.4720 10.7075 10.7075 11.4372 11.4372 11.5021 11.5021 12.0344 12.0344 12.1972 12.1973 12.2097 12.2097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 7871 PWs) bands (ev): -19.2759 -19.2759 -19.2475 -19.2475 -15.5752 -15.5752 -15.5738 -15.5738 -15.5474 -15.5474 -15.5229 -15.5229 -15.5012 -15.5012 -15.5010 -15.5010 -15.4782 -15.4782 -15.4779 -15.4779 -12.6418 -12.6418 -12.6233 -12.6233 -12.6143 -12.6143 -12.6079 -12.6079 -12.5510 -12.5510 -12.5403 -12.5403 -12.5237 -12.5237 -12.4962 -12.4962 -12.4938 -12.4938 -12.4699 -12.4699 -12.4624 -12.4624 -12.4570 -12.4570 -4.0626 -4.0626 -4.0059 -4.0059 -3.5928 -3.5928 -3.2254 -3.2254 -3.2060 -3.2060 -3.0680 -3.0680 -2.9712 -2.9712 -1.4351 -1.4351 -0.9790 -0.9790 -0.9761 -0.9761 3.9540 3.9540 4.9182 4.9182 5.3073 5.3073 5.7103 5.7103 6.7312 6.7312 6.7734 6.7734 9.6658 9.6658 10.1503 10.1503 10.4004 10.4004 10.7273 10.7273 10.7846 10.7846 11.5504 11.5504 12.0665 12.0666 12.0816 12.0816 12.2587 12.2587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 7873 PWs) bands (ev): -19.2711 -19.2711 -19.2523 -19.2523 -15.5743 -15.5743 -15.5655 -15.5655 -15.5478 -15.5478 -15.5283 -15.5283 -15.5013 -15.5013 -15.4956 -15.4956 -15.4830 -15.4830 -15.4782 -15.4782 -12.6380 -12.6380 -12.6160 -12.6160 -12.6051 -12.6051 -12.5855 -12.5855 -12.5607 -12.5607 -12.5385 -12.5385 -12.5181 -12.5181 -12.5033 -12.5033 -12.4961 -12.4961 -12.4884 -12.4884 -12.4753 -12.4753 -12.4617 -12.4617 -4.0708 -4.0708 -4.0351 -4.0351 -3.4860 -3.4860 -3.2299 -3.2299 -3.1677 -3.1677 -3.0583 -3.0583 -2.8382 -2.8382 -1.9277 -1.9277 -1.0375 -1.0375 -1.0106 -1.0106 4.4976 4.4976 5.1166 5.1166 5.6614 5.6614 6.2314 6.2314 6.9130 6.9130 7.4296 7.4296 8.4086 8.4086 8.8424 8.8424 10.0203 10.0203 10.5181 10.5181 11.0981 11.0981 11.2198 11.2198 11.6934 11.6934 12.1261 12.1261 12.3174 12.3174 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 7860 PWs) bands (ev): -19.2684 -19.2684 -19.2549 -19.2549 -15.5742 -15.5742 -15.5596 -15.5596 -15.5502 -15.5502 -15.5305 -15.5305 -15.5016 -15.5016 -15.4902 -15.4902 -15.4881 -15.4881 -15.4781 -15.4781 -12.6386 -12.6386 -12.6127 -12.6127 -12.5945 -12.5945 -12.5772 -12.5772 -12.5625 -12.5625 -12.5434 -12.5434 -12.5189 -12.5189 -12.5032 -12.5032 -12.4972 -12.4972 -12.4928 -12.4928 -12.4851 -12.4851 -12.4628 -12.4628 -4.0876 -4.0876 -4.0358 -4.0358 -3.4578 -3.4578 -3.2207 -3.2207 -3.1459 -3.1459 -3.0480 -3.0480 -2.7213 -2.7213 -2.1642 -2.1642 -1.0777 -1.0777 -1.0291 -1.0291 4.6069 4.6069 5.3649 5.3649 6.0025 6.0025 6.4676 6.4676 6.9490 6.9490 7.3743 7.3743 8.1408 8.1408 8.7318 8.7318 9.2844 9.2844 10.5486 10.5486 10.9073 10.9073 10.9805 10.9805 11.9468 11.9468 12.2219 12.2219 12.5642 12.5643 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 7852 PWs) bands (ev): -19.2731 -19.2731 -19.2502 -19.2502 -15.5757 -15.5757 -15.5673 -15.5673 -15.5482 -15.5482 -15.5259 -15.5259 -15.5022 -15.5022 -15.4968 -15.4968 -15.4818 -15.4818 -15.4774 -15.4774 -12.6407 -12.6407 -12.6152 -12.6152 -12.6123 -12.6123 -12.5938 -12.5938 -12.5545 -12.5545 -12.5423 -12.5423 -12.5202 -12.5202 -12.5012 -12.5012 -12.4933 -12.4933 -12.4810 -12.4810 -12.4709 -12.4709 -12.4592 -12.4592 -4.0736 -4.0736 -4.0296 -4.0296 -3.5225 -3.5225 -3.2155 -3.2155 -3.1878 -3.1878 -3.0536 -3.0536 -2.9039 -2.9039 -1.7225 -1.7225 -1.0299 -1.0299 -1.0070 -1.0070 4.2959 4.2959 5.1608 5.1608 5.4102 5.4102 5.9929 5.9929 6.7291 6.7291 7.2944 7.2944 8.4965 8.4965 9.7587 9.7587 10.3607 10.3607 10.7527 10.7527 10.9563 10.9563 11.1280 11.1280 11.4660 11.4660 12.0975 12.0975 12.2689 12.2689 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 7897 PWs) bands (ev): -19.2716 -19.2716 -19.2518 -19.2518 -15.5764 -15.5764 -15.5623 -15.5623 -15.5501 -15.5501 -15.5272 -15.5272 -15.5026 -15.5026 -15.4936 -15.4936 -15.4853 -15.4853 -15.4767 -15.4767 -12.6420 -12.6420 -12.6192 -12.6192 -12.5922 -12.5922 -12.5895 -12.5895 -12.5591 -12.5591 -12.5479 -12.5479 -12.5199 -12.5199 -12.4998 -12.4998 -12.4928 -12.4928 -12.4840 -12.4840 -12.4834 -12.4834 -12.4565 -12.4565 -4.0818 -4.0818 -4.0465 -4.0465 -3.4933 -3.4933 -3.2463 -3.2463 -3.1311 -3.1311 -3.0420 -3.0420 -2.8205 -2.8205 -1.9438 -1.9438 -1.0252 -1.0252 -1.0074 -1.0074 4.1899 4.1899 5.2309 5.2309 5.9934 5.9934 6.1566 6.1566 6.9079 6.9079 7.5963 7.5963 8.3392 8.3392 8.8852 8.8852 8.9894 8.9894 10.6283 10.6283 11.2133 11.2133 11.5004 11.5004 12.0797 12.0797 12.4166 12.4166 12.6287 12.6287 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 7873 PWs) bands (ev): -19.2711 -19.2711 -19.2523 -19.2523 -15.5741 -15.5741 -15.5655 -15.5655 -15.5480 -15.5480 -15.5282 -15.5282 -15.5012 -15.5012 -15.4957 -15.4957 -15.4831 -15.4831 -15.4781 -15.4781 -12.6379 -12.6379 -12.6159 -12.6159 -12.6051 -12.6051 -12.5856 -12.5856 -12.5608 -12.5608 -12.5386 -12.5386 -12.5180 -12.5180 -12.5034 -12.5034 -12.4960 -12.4960 -12.4884 -12.4884 -12.4754 -12.4754 -12.4616 -12.4616 -4.0708 -4.0708 -4.0351 -4.0351 -3.4860 -3.4860 -3.2299 -3.2299 -3.1677 -3.1677 -3.0583 -3.0583 -2.8381 -2.8381 -1.9278 -1.9278 -1.0374 -1.0374 -1.0106 -1.0106 4.4976 4.4976 5.1166 5.1166 5.6615 5.6615 6.2314 6.2314 6.9130 6.9130 7.4295 7.4295 8.4085 8.4085 8.8422 8.8422 10.0203 10.0203 10.5182 10.5182 11.0982 11.0982 11.2198 11.2198 11.6935 11.6935 12.1261 12.1261 12.3174 12.3174 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 7876 PWs) bands (ev): -19.2671 -19.2671 -19.2563 -19.2563 -15.5692 -15.5692 -15.5671 -15.5671 -15.5443 -15.5443 -15.5334 -15.5334 -15.4974 -15.4974 -15.4971 -15.4971 -15.4818 -15.4818 -15.4816 -15.4816 -12.6287 -12.6287 -12.6210 -12.6210 -12.5954 -12.5954 -12.5742 -12.5742 -12.5663 -12.5663 -12.5279 -12.5279 -12.5177 -12.5177 -12.5122 -12.5122 -12.5036 -12.5036 -12.4984 -12.4984 -12.4749 -12.4749 -12.4691 -12.4691 -4.0525 -4.0525 -4.0415 -4.0415 -3.4056 -3.4056 -3.2741 -3.2741 -3.1426 -3.1426 -3.0768 -3.0768 -2.7321 -2.7321 -2.2310 -2.2310 -1.0218 -1.0218 -1.0212 -1.0212 4.8526 4.8526 4.8897 4.8897 6.2725 6.2725 6.5766 6.5766 7.2428 7.2428 7.4845 7.4845 8.3681 8.3681 8.6290 8.6290 8.8279 8.8279 9.2035 9.2035 11.7941 11.7941 11.8510 11.8510 12.0881 12.0881 12.0931 12.0931 12.2706 12.2706 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 0.3789 0.3789 0.0000 0.0000 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 0.4619-0.6532 ( 7896 PWs) bands (ev): -19.2633 -19.2633 -19.2600 -19.2600 -15.5705 -15.5705 -15.5622 -15.5622 -15.5454 -15.5454 -15.5351 -15.5351 -15.4993 -15.4993 -15.4922 -15.4922 -15.4861 -15.4861 -15.4803 -15.4803 -12.6325 -12.6325 -12.6113 -12.6113 -12.5890 -12.5890 -12.5840 -12.5840 -12.5476 -12.5476 -12.5383 -12.5383 -12.5233 -12.5233 -12.5118 -12.5118 -12.5016 -12.5016 -12.5007 -12.5007 -12.4799 -12.4799 -12.4706 -12.4706 -4.0716 -4.0716 -4.0331 -4.0331 -3.4004 -3.4004 -3.2371 -3.2371 -3.1480 -3.1480 -3.0636 -3.0636 -2.5784 -2.5784 -2.4433 -2.4433 -1.0742 -1.0742 -1.0327 -1.0327 4.9289 4.9289 5.2791 5.2791 6.1910 6.1910 6.8531 6.8531 7.0442 7.0442 7.3092 7.3092 8.2434 8.2434 8.4288 8.4288 9.1017 9.1017 9.3586 9.3586 11.0032 11.0032 11.7797 11.7797 12.0051 12.0051 12.2952 12.2952 12.3176 12.3176 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 0.0000 0.0000 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 0.4619-0.4082 ( 7860 PWs) bands (ev): -19.2684 -19.2684 -19.2549 -19.2549 -15.5741 -15.5741 -15.5596 -15.5596 -15.5504 -15.5504 -15.5304 -15.5304 -15.5015 -15.5015 -15.4904 -15.4904 -15.4882 -15.4882 -15.4780 -15.4780 -12.6385 -12.6385 -12.6126 -12.6126 -12.5946 -12.5946 -12.5772 -12.5772 -12.5626 -12.5626 -12.5436 -12.5436 -12.5188 -12.5188 -12.5032 -12.5032 -12.4972 -12.4972 -12.4928 -12.4928 -12.4851 -12.4851 -12.4627 -12.4627 -4.0876 -4.0876 -4.0358 -4.0358 -3.4578 -3.4578 -3.2207 -3.2207 -3.1459 -3.1459 -3.0480 -3.0480 -2.7213 -2.7213 -2.1644 -2.1644 -1.0776 -1.0776 -1.0291 -1.0291 4.6070 4.6070 5.3649 5.3649 6.0024 6.0024 6.4676 6.4676 6.9489 6.9489 7.3743 7.3743 8.1407 8.1407 8.7317 8.7317 9.2843 9.2843 10.5487 10.5487 10.9074 10.9074 10.9806 10.9806 11.9468 11.9468 12.2219 12.2219 12.5642 12.5643 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 7873 PWs) bands (ev): -19.2711 -19.2711 -19.2523 -19.2523 -15.5741 -15.5741 -15.5655 -15.5655 -15.5479 -15.5479 -15.5282 -15.5282 -15.5012 -15.5012 -15.4957 -15.4957 -15.4831 -15.4831 -15.4781 -15.4781 -12.6379 -12.6379 -12.6159 -12.6159 -12.6052 -12.6052 -12.5855 -12.5855 -12.5608 -12.5608 -12.5386 -12.5386 -12.5180 -12.5180 -12.5034 -12.5034 -12.4960 -12.4960 -12.4884 -12.4884 -12.4754 -12.4754 -12.4616 -12.4616 -4.0708 -4.0708 -4.0351 -4.0351 -3.4860 -3.4860 -3.2299 -3.2299 -3.1677 -3.1677 -3.0583 -3.0583 -2.8381 -2.8381 -1.9278 -1.9278 -1.0376 -1.0376 -1.0105 -1.0105 4.4976 4.4976 5.1166 5.1166 5.6614 5.6614 6.2314 6.2314 6.9130 6.9130 7.4296 7.4296 8.4086 8.4086 8.8423 8.8423 10.0203 10.0203 10.5181 10.5181 11.0981 11.0981 11.2198 11.2198 11.6934 11.6934 12.1261 12.1261 12.3174 12.3174 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 7852 PWs) bands (ev): -19.2731 -19.2731 -19.2502 -19.2502 -15.5756 -15.5756 -15.5674 -15.5674 -15.5483 -15.5483 -15.5258 -15.5258 -15.5020 -15.5020 -15.4970 -15.4970 -15.4819 -15.4819 -15.4773 -15.4773 -12.6406 -12.6406 -12.6152 -12.6152 -12.6123 -12.6123 -12.5939 -12.5939 -12.5546 -12.5546 -12.5423 -12.5423 -12.5202 -12.5202 -12.5013 -12.5013 -12.4932 -12.4932 -12.4810 -12.4810 -12.4709 -12.4709 -12.4591 -12.4591 -4.0735 -4.0735 -4.0296 -4.0296 -3.5225 -3.5225 -3.2155 -3.2155 -3.1878 -3.1878 -3.0536 -3.0536 -2.9039 -2.9039 -1.7227 -1.7227 -1.0299 -1.0299 -1.0069 -1.0069 4.2959 4.2959 5.1609 5.1609 5.4102 5.4102 5.9929 5.9929 6.7291 6.7291 7.2943 7.2943 8.4964 8.4964 9.7587 9.7587 10.3607 10.3607 10.7527 10.7527 10.9563 10.9563 11.1281 11.1281 11.4660 11.4660 12.0975 12.0975 12.2690 12.2690 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 7863 PWs) bands (ev): -19.2660 -19.2660 -19.2573 -19.2573 -15.5719 -15.5719 -15.5612 -15.5612 -15.5478 -15.5478 -15.5328 -15.5328 -15.5002 -15.5002 -15.4917 -15.4917 -15.4866 -15.4866 -15.4794 -15.4794 -12.6352 -12.6352 -12.6061 -12.6061 -12.5998 -12.5998 -12.5795 -12.5795 -12.5562 -12.5562 -12.5351 -12.5351 -12.5220 -12.5220 -12.5079 -12.5079 -12.5034 -12.5034 -12.4951 -12.4951 -12.4811 -12.4811 -12.4685 -12.4685 -4.0784 -4.0784 -4.0323 -4.0323 -3.4304 -3.4304 -3.2085 -3.2085 -3.1671 -3.1671 -3.0553 -3.0553 -2.6771 -2.6771 -2.2797 -2.2797 -1.0768 -1.0768 -1.0468 -1.0468 5.0245 5.0245 5.2711 5.2711 5.8291 5.8291 6.6335 6.6335 6.9790 6.9790 7.4132 7.4132 8.0688 8.0688 8.6696 8.6696 9.3072 9.3072 10.2979 10.2979 10.8778 10.8778 11.2726 11.2726 11.7450 11.7450 12.0241 12.0241 12.3304 12.3304 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 0.0300 0.0300 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 7860 PWs) bands (ev): -19.2684 -19.2684 -19.2549 -19.2549 -15.5741 -15.5741 -15.5596 -15.5596 -15.5505 -15.5505 -15.5303 -15.5303 -15.5014 -15.5014 -15.4904 -15.4904 -15.4882 -15.4882 -15.4780 -15.4780 -12.6384 -12.6384 -12.6126 -12.6126 -12.5946 -12.5946 -12.5771 -12.5771 -12.5627 -12.5627 -12.5436 -12.5436 -12.5188 -12.5188 -12.5031 -12.5031 -12.4971 -12.4971 -12.4928 -12.4928 -12.4851 -12.4851 -12.4627 -12.4627 -4.0876 -4.0876 -4.0358 -4.0358 -3.4578 -3.4578 -3.2207 -3.2207 -3.1459 -3.1459 -3.0480 -3.0480 -2.7213 -2.7213 -2.1645 -2.1645 -1.0778 -1.0778 -1.0289 -1.0289 4.6070 4.6070 5.3649 5.3649 6.0024 6.0024 6.4676 6.4676 6.9489 6.9489 7.3743 7.3743 8.1407 8.1407 8.7317 8.7317 9.2843 9.2843 10.5487 10.5487 10.9073 10.9073 10.9806 10.9806 11.9468 11.9468 12.2220 12.2220 12.5642 12.5643 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 7863 PWs) bands (ev): -19.2660 -19.2660 -19.2573 -19.2573 -15.5718 -15.5718 -15.5613 -15.5613 -15.5479 -15.5479 -15.5327 -15.5327 -15.5001 -15.5001 -15.4917 -15.4917 -15.4866 -15.4866 -15.4794 -15.4794 -12.6351 -12.6351 -12.6061 -12.6061 -12.5997 -12.5997 -12.5795 -12.5795 -12.5564 -12.5564 -12.5351 -12.5351 -12.5220 -12.5220 -12.5077 -12.5077 -12.5034 -12.5034 -12.4951 -12.4951 -12.4812 -12.4812 -12.4684 -12.4684 -4.0784 -4.0784 -4.0323 -4.0323 -3.4304 -3.4304 -3.2085 -3.2085 -3.1671 -3.1671 -3.0553 -3.0553 -2.6771 -2.6771 -2.2798 -2.2798 -1.0768 -1.0768 -1.0467 -1.0467 5.0245 5.0245 5.2711 5.2711 5.8291 5.8291 6.6335 6.6335 6.9789 6.9789 7.4132 7.4132 8.0688 8.0688 8.6696 8.6696 9.3071 9.3071 10.2980 10.2980 10.8778 10.8778 11.2726 11.2726 11.7450 11.7450 12.0241 12.0241 12.3304 12.3304 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 0.0300 0.0300 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 7896 PWs) bands (ev): -19.2633 -19.2633 -19.2600 -19.2600 -15.5704 -15.5704 -15.5623 -15.5623 -15.5455 -15.5455 -15.5350 -15.5350 -15.4992 -15.4992 -15.4923 -15.4923 -15.4861 -15.4861 -15.4802 -15.4802 -12.6324 -12.6324 -12.6114 -12.6114 -12.5891 -12.5891 -12.5838 -12.5838 -12.5478 -12.5478 -12.5383 -12.5383 -12.5234 -12.5234 -12.5116 -12.5116 -12.5017 -12.5017 -12.5007 -12.5007 -12.4800 -12.4800 -12.4705 -12.4705 -4.0716 -4.0716 -4.0331 -4.0331 -3.4004 -3.4004 -3.2372 -3.2372 -3.1480 -3.1480 -3.0636 -3.0636 -2.5783 -2.5783 -2.4434 -2.4434 -1.0743 -1.0743 -1.0326 -1.0326 4.9290 4.9290 5.2789 5.2789 6.1910 6.1910 6.8531 6.8531 7.0442 7.0442 7.3092 7.3092 8.2434 8.2434 8.4288 8.4288 9.1017 9.1017 9.3586 9.3586 11.0031 11.0031 11.7798 11.7798 12.0051 12.0051 12.2952 12.2952 12.3176 12.3176 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 0.0000 0.0000 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 8.6223 ev ! total energy = -737.68261249 Ry Harris-Foulkes estimate = -737.68261250 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.82462619 Ry hartree contribution = 183.37273624 Ry xc contribution = -167.73625102 Ry ewald contribution = -461.49435476 Ry smearing contrib. (-TS) = -0.00011675 Ry convergence has been achieved in 7 iterations Writing output data file RbBi2.save init_run : 3.19s CPU 3.37s WALL ( 1 calls) electrons : 78.94s CPU 79.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.71s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 67.86s CPU 68.55s WALL ( 8 calls) sum_band : 9.94s CPU 10.05s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.11s CPU 0.11s WALL ( 8 calls) newd : 0.97s CPU 1.02s WALL ( 8 calls) mix_rho : 0.06s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 323 calls) cegterg : 66.74s CPU 67.32s WALL ( 152 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.05s WALL ( 152 calls) addusdens : 0.75s CPU 0.76s WALL ( 8 calls) Called by *egterg: h_psi : 41.52s CPU 41.99s WALL ( 765 calls) s_psi : 1.65s CPU 1.61s WALL ( 765 calls) g_psi : 0.03s CPU 0.04s WALL ( 594 calls) cdiaghg : 20.45s CPU 20.52s WALL ( 727 calls) cegterg:over : 2.25s CPU 2.27s WALL ( 594 calls) cegterg:upda : 1.27s CPU 1.33s WALL ( 594 calls) cegterg:last : 0.51s CPU 0.48s WALL ( 152 calls) cdiaghg:chol : 0.82s CPU 0.82s WALL ( 727 calls) cdiaghg:inve : 0.71s CPU 0.65s WALL ( 727 calls) cdiaghg:para : 1.38s CPU 1.46s WALL ( 1454 calls) Called by h_psi: h_psi:vloc : 37.76s CPU 38.20s WALL ( 765 calls) h_psi:vnl : 3.72s CPU 3.74s WALL ( 765 calls) add_vuspsi : 1.86s CPU 1.87s WALL ( 765 calls) General routines calbec : 2.54s CPU 2.52s WALL ( 917 calls) fft : 0.34s CPU 0.35s WALL ( 242 calls) ffts : 0.03s CPU 0.03s WALL ( 64 calls) fftw : 42.24s CPU 42.80s WALL ( 189516 calls) interpolate : 0.12s CPU 0.12s WALL ( 64 calls) Parallel routines fft_scatter : 31.19s CPU 31.80s WALL ( 189822 calls) PWSCF : 1m28.88s CPU 1m32.57s WALL This run was terminated on: 0:14:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=