Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 9:39 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 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 56 28 7 3982 1404 203 Max 57 29 8 3991 1431 214 Sum 4071 2047 571 286983 101929 15157 bravais-lattice index = 14 lattice parameter (alat) = 8.9426 a.u. unit-cell volume = 2873.9135 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 41.0000 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)= 8.942561 celldm(2)= 1.957610 celldm(3)= 2.052872 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 1.957610 0.000000 ) a(3) = ( 0.000000 0.000000 2.052872 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.510827 -0.000000 ) b(3) = ( 0.000000 0.000000 0.487122 ) PseudoPot. # 1 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. # 2 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 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 ) ( 0.9788048 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0264359 ) 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 ) ( 0.9788048 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0264359 ) 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 ) ( 0.9788048 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0264359 ) 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 ) ( 0.9788048 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0264359 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1623742), wk = 0.0370370 k( 3) = ( 0.0000000 0.1702757 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1702757 0.1623742), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1623742), wk = 0.0740741 k( 7) = ( 0.1666667 0.1702757 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1702757 0.1623742), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1623742), wk = 0.0740741 k( 11) = ( 0.3333333 0.1702757 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1702757 0.1623742), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1623742), wk = 0.0370370 k( 15) = ( -0.5000000 0.1702757 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1702757 0.1623742), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 286983 G-vectors FFT dimensions: ( 54, 108, 108) Smooth grid: 101929 G-vectors FFT dimensions: ( 40, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 382, 124) NL pseudopotentials 1.12 Mb ( 191, 384) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3987) G-vector shells 0.02 Mb ( 2022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 382, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.45 Mb ( 384, 2, 124) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.81688, renormalised to 104.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 22.4 secs total energy = -571.05350767 Ry Harris-Foulkes estimate = -573.93124714 Ry estimated scf accuracy < 3.76192566 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 4.6 total cpu time spent up to now is 39.6 secs total energy = -571.75239090 Ry Harris-Foulkes estimate = -573.34656274 Ry estimated scf accuracy < 3.20152845 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 51.1 secs total energy = -572.53358867 Ry Harris-Foulkes estimate = -572.56748581 Ry estimated scf accuracy < 0.07603141 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-05, avg # of iterations = 7.8 total cpu time spent up to now is 69.8 secs total energy = -572.55606145 Ry Harris-Foulkes estimate = -572.55693389 Ry estimated scf accuracy < 0.00266501 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 8.3 total cpu time spent up to now is 90.0 secs total energy = -572.55627181 Ry Harris-Foulkes estimate = -572.55694654 Ry estimated scf accuracy < 0.00154040 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.6 total cpu time spent up to now is 102.2 secs total energy = -572.55660543 Ry Harris-Foulkes estimate = -572.55667746 Ry estimated scf accuracy < 0.00019688 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.2 total cpu time spent up to now is 114.9 secs total energy = -572.55663629 Ry Harris-Foulkes estimate = -572.55663626 Ry estimated scf accuracy < 0.00000183 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 129.7 secs total energy = -572.55663735 Ry Harris-Foulkes estimate = -572.55663736 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 143.0 secs total energy = -572.55663741 Ry Harris-Foulkes estimate = -572.55663742 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-11, avg # of iterations = 2.8 total cpu time spent up to now is 156.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12745 PWs) bands (ev): -22.5372 -22.5372 -22.5222 -22.5222 -22.5085 -22.5085 -22.5025 -22.5025 -22.3272 -22.3272 -22.3155 -22.3155 -22.3060 -22.3060 -22.3012 -22.3012 -8.2378 -8.2378 -8.2348 -8.2348 -8.1377 -8.1377 -7.9820 -7.9820 -7.3375 -7.3375 -7.3120 -7.3120 -7.2917 -7.2917 -7.1497 -7.1497 -7.1257 -7.1257 -6.9761 -6.9761 -6.9224 -6.9224 -6.8911 -6.8911 -6.5731 -6.5731 -6.4872 -6.4872 -6.4683 -6.4683 -6.4045 -6.4045 -6.3761 -6.3761 -6.3299 -6.3299 -6.3123 -6.3123 -6.3071 -6.3071 -6.2559 -6.2559 -6.2289 -6.2289 -6.0994 -6.0994 -6.0778 -6.0778 -6.0362 -6.0362 -6.0143 -6.0143 -5.9538 -5.9538 -5.9228 -5.9228 0.6246 0.6246 0.6305 0.6305 0.8774 0.8774 0.9767 0.9767 2.3582 2.3582 2.3759 2.3759 2.5668 2.5668 2.6648 2.6648 2.7113 2.7113 2.7311 2.7311 2.7746 2.7746 2.7801 2.7801 2.9667 2.9667 3.2924 3.2924 3.5808 3.5808 3.6297 3.6297 7.2563 7.2563 7.3679 7.3679 7.4550 7.4550 7.6601 7.6601 7.9258 7.9258 7.9715 7.9715 8.0846 8.0846 8.2820 8.2820 8.4966 8.4966 8.5100 8.5100 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 0.1624 ( 12698 PWs) bands (ev): -22.5329 -22.5329 -22.5250 -22.5250 -22.5083 -22.5083 -22.5048 -22.5048 -22.3243 -22.3243 -22.3186 -22.3186 -22.3044 -22.3044 -22.3021 -22.3021 -8.2359 -8.2359 -8.1770 -8.1770 -8.1544 -8.1544 -8.0389 -8.0389 -7.3388 -7.3388 -7.3205 -7.3205 -7.2619 -7.2619 -7.2113 -7.2113 -7.0549 -7.0549 -6.9946 -6.9946 -6.9145 -6.9145 -6.9009 -6.9009 -6.5564 -6.5564 -6.5089 -6.5089 -6.4666 -6.4666 -6.4394 -6.4394 -6.3628 -6.3628 -6.3471 -6.3471 -6.2988 -6.2988 -6.2838 -6.2838 -6.2252 -6.2252 -6.2011 -6.2011 -6.1200 -6.1200 -6.0770 -6.0770 -6.0298 -6.0298 -6.0047 -6.0047 -5.9702 -5.9702 -5.9501 -5.9501 0.6163 0.6163 0.6188 0.6188 0.9064 0.9064 0.9567 0.9567 2.3735 2.3735 2.4596 2.4596 2.4673 2.4673 2.5898 2.5898 2.7152 2.7152 2.7508 2.7508 2.8355 2.8355 2.9202 2.9202 2.9261 2.9261 3.1654 3.1654 3.6083 3.6083 3.6252 3.6252 7.2502 7.2502 7.3280 7.3280 7.5221 7.5221 7.7493 7.7493 8.0321 8.0321 8.0617 8.0617 8.0892 8.0892 8.2824 8.2824 8.3091 8.3091 8.6500 8.6500 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 0.1703-0.0000 ( 12698 PWs) bands (ev): -22.5334 -22.5334 -22.5260 -22.5260 -22.5071 -22.5071 -22.5040 -22.5040 -22.3257 -22.3257 -22.3200 -22.3200 -22.3033 -22.3033 -22.3008 -22.3008 -8.2375 -8.2375 -8.2354 -8.2354 -8.0981 -8.0981 -8.0206 -8.0206 -7.3273 -7.3273 -7.3129 -7.3129 -7.2852 -7.2852 -7.2381 -7.2381 -7.0406 -7.0406 -6.9864 -6.9864 -6.9205 -6.9205 -6.9030 -6.9030 -6.5497 -6.5497 -6.4960 -6.4960 -6.4797 -6.4797 -6.4488 -6.4488 -6.3648 -6.3648 -6.3444 -6.3444 -6.3325 -6.3325 -6.3104 -6.3104 -6.1908 -6.1908 -6.1858 -6.1858 -6.1030 -6.1030 -6.0883 -6.0883 -6.0410 -6.0410 -6.0332 -6.0332 -5.9405 -5.9405 -5.9272 -5.9272 0.6034 0.6034 0.7317 0.7317 0.7553 0.7553 0.9148 0.9148 2.3262 2.3262 2.3405 2.3405 2.6824 2.6824 2.7254 2.7254 2.7286 2.7286 2.7621 2.7621 2.8248 2.8248 2.9197 2.9197 2.9348 2.9348 3.3613 3.3613 3.4206 3.4206 3.5041 3.5041 7.3380 7.3380 7.4508 7.4508 7.5878 7.5878 7.8570 7.8570 8.0712 8.0712 8.0844 8.0844 8.1544 8.1544 8.2564 8.2564 8.3159 8.3159 8.6215 8.6215 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 0.1703 0.1624 ( 12743 PWs) bands (ev): -22.5302 -22.5302 -22.5261 -22.5261 -22.5083 -22.5083 -22.5064 -22.5064 -22.3239 -22.3239 -22.3210 -22.3210 -22.3028 -22.3028 -22.3015 -22.3015 -8.2163 -8.2163 -8.1779 -8.1779 -8.1393 -8.1393 -8.0728 -8.0728 -7.3272 -7.3272 -7.3168 -7.3168 -7.2711 -7.2711 -7.2512 -7.2512 -7.0198 -7.0198 -6.9929 -6.9929 -6.9166 -6.9166 -6.9088 -6.9088 -6.5391 -6.5391 -6.5114 -6.5114 -6.4755 -6.4755 -6.4653 -6.4653 -6.3622 -6.3622 -6.3534 -6.3534 -6.3124 -6.3124 -6.2962 -6.2962 -6.1826 -6.1826 -6.1719 -6.1719 -6.1007 -6.1007 -6.0717 -6.0717 -6.0381 -6.0381 -6.0181 -6.0181 -5.9734 -5.9734 -5.9592 -5.9592 0.6149 0.6149 0.6609 0.6609 0.8275 0.8275 0.8896 0.8896 2.3773 2.3773 2.3979 2.3979 2.6194 2.6194 2.6294 2.6294 2.7432 2.7432 2.7841 2.7841 2.8164 2.8164 2.8841 2.8841 3.0761 3.0761 3.2670 3.2670 3.4457 3.4457 3.4908 3.4908 7.4704 7.4704 7.5541 7.5541 7.5977 7.5977 7.8619 7.8619 7.9263 7.9263 8.0851 8.0851 8.1371 8.1371 8.2621 8.2621 8.4568 8.4568 8.6085 8.6085 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 = 0.1667-0.0000-0.0000 ( 12730 PWs) bands (ev): -22.5324 -22.5324 -22.5199 -22.5199 -22.5075 -22.5075 -22.5028 -22.5028 -22.3248 -22.3248 -22.3155 -22.3155 -22.3064 -22.3064 -22.3032 -22.3032 -8.2515 -8.2515 -8.2112 -8.2112 -8.1423 -8.1423 -8.0198 -8.0198 -7.3339 -7.3339 -7.3104 -7.3104 -7.2898 -7.2898 -7.1888 -7.1888 -7.1210 -7.1210 -7.0305 -7.0305 -6.9264 -6.9264 -6.8850 -6.8850 -6.5763 -6.5763 -6.4995 -6.4995 -6.4516 -6.4516 -6.4238 -6.4238 -6.3738 -6.3738 -6.3587 -6.3587 -6.3241 -6.3241 -6.3228 -6.3228 -6.2306 -6.2306 -6.1787 -6.1787 -6.1158 -6.1158 -6.0805 -6.0805 -6.0471 -6.0471 -6.0266 -6.0266 -5.9817 -5.9817 -5.9088 -5.9088 0.6867 0.6867 0.6928 0.6928 0.8430 0.8430 0.9283 0.9283 2.3797 2.3797 2.4123 2.4123 2.4726 2.4726 2.6600 2.6600 2.7164 2.7164 2.7710 2.7710 2.7927 2.7927 2.8381 2.8381 2.9936 2.9936 3.3579 3.3579 3.5379 3.5379 3.5827 3.5827 7.3442 7.3442 7.5251 7.5251 7.6096 7.6096 7.6263 7.6263 7.8852 7.8852 8.0101 8.0101 8.0175 8.0175 8.2953 8.2953 8.3193 8.3193 8.4339 8.4340 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 = 0.1667-0.0000 0.1624 ( 12726 PWs) bands (ev): -22.5288 -22.5288 -22.5221 -22.5221 -22.5075 -22.5075 -22.5047 -22.5047 -22.3225 -22.3225 -22.3179 -22.3179 -22.3054 -22.3054 -22.3039 -22.3039 -8.2312 -8.2312 -8.1760 -8.1760 -8.1595 -8.1595 -8.0669 -8.0669 -7.3384 -7.3384 -7.3194 -7.3194 -7.2725 -7.2725 -7.2187 -7.2187 -7.0829 -7.0829 -7.0302 -7.0302 -6.9289 -6.9289 -6.8921 -6.8921 -6.5788 -6.5788 -6.5083 -6.5083 -6.4581 -6.4581 -6.4273 -6.4273 -6.3693 -6.3693 -6.3420 -6.3420 -6.3225 -6.3225 -6.2950 -6.2950 -6.2439 -6.2439 -6.1533 -6.1533 -6.1187 -6.1187 -6.0861 -6.0861 -6.0507 -6.0507 -6.0158 -6.0158 -5.9826 -5.9826 -5.9414 -5.9414 0.6822 0.6822 0.6852 0.6852 0.8655 0.8655 0.9089 0.9089 2.3911 2.3911 2.4122 2.4122 2.5357 2.5357 2.6275 2.6275 2.7155 2.7155 2.7624 2.7624 2.7924 2.7924 2.8159 2.8159 3.0680 3.0680 3.2441 3.2441 3.5712 3.5712 3.5836 3.5836 7.3147 7.3147 7.3787 7.3787 7.7128 7.7128 7.7503 7.7503 7.8455 7.8455 7.8671 7.8671 8.1877 8.1877 8.3607 8.3607 8.4089 8.4089 8.4886 8.4886 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 = 0.1667 0.1703-0.0000 ( 12742 PWs) bands (ev): -22.5293 -22.5293 -22.5230 -22.5230 -22.5064 -22.5064 -22.5040 -22.5040 -22.3238 -22.3238 -22.3192 -22.3192 -22.3044 -22.3044 -22.3026 -22.3026 -8.2511 -8.2511 -8.2144 -8.2144 -8.1103 -8.1103 -8.0492 -8.0492 -7.3231 -7.3231 -7.3073 -7.3073 -7.2879 -7.2879 -7.2492 -7.2492 -7.0805 -7.0805 -7.0093 -7.0093 -6.9407 -6.9407 -6.8866 -6.8866 -6.5630 -6.5630 -6.5096 -6.5096 -6.4701 -6.4701 -6.4463 -6.4463 -6.3720 -6.3720 -6.3553 -6.3553 -6.3315 -6.3315 -6.3175 -6.3175 -6.1988 -6.1988 -6.1527 -6.1527 -6.1067 -6.1067 -6.0909 -6.0909 -6.0622 -6.0622 -6.0310 -6.0310 -5.9801 -5.9801 -5.9111 -5.9111 0.6501 0.6501 0.7339 0.7339 0.7920 0.7920 0.8968 0.8968 2.3907 2.3907 2.4144 2.4144 2.5749 2.5749 2.6582 2.6582 2.7574 2.7574 2.7733 2.7733 2.8006 2.8006 2.8218 2.8218 3.1014 3.1014 3.3988 3.3988 3.4169 3.4169 3.4865 3.4865 7.5036 7.5036 7.5453 7.5453 7.6442 7.6442 7.7574 7.7574 7.8336 7.8336 8.0781 8.0781 8.0815 8.0815 8.1795 8.1795 8.3624 8.3624 8.5005 8.5005 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 = 0.1667 0.1703 0.1624 ( 12729 PWs) bands (ev): -22.5266 -22.5266 -22.5231 -22.5231 -22.5075 -22.5075 -22.5059 -22.5059 -22.3224 -22.3224 -22.3201 -22.3201 -22.3040 -22.3040 -22.3031 -22.3031 -8.2189 -8.2189 -8.1768 -8.1768 -8.1459 -8.1459 -8.0921 -8.0921 -7.3308 -7.3308 -7.3203 -7.3203 -7.2776 -7.2776 -7.2562 -7.2562 -7.0534 -7.0534 -7.0135 -7.0135 -6.9308 -6.9308 -6.8993 -6.8993 -6.5630 -6.5630 -6.5277 -6.5277 -6.4614 -6.4614 -6.4420 -6.4420 -6.3706 -6.3706 -6.3536 -6.3536 -6.3093 -6.3093 -6.2939 -6.2939 -6.2096 -6.2096 -6.1567 -6.1567 -6.1060 -6.1060 -6.0980 -6.0980 -6.0480 -6.0480 -6.0305 -6.0305 -5.9795 -5.9795 -5.9431 -5.9431 0.6626 0.6626 0.6983 0.6983 0.8289 0.8289 0.8758 0.8758 2.4239 2.4239 2.4507 2.4507 2.5842 2.5842 2.6482 2.6482 2.7259 2.7259 2.7673 2.7673 2.7790 2.7790 2.8023 2.8023 3.1743 3.1743 3.3159 3.3159 3.4408 3.4408 3.4804 3.4804 7.5329 7.5329 7.6040 7.6040 7.6919 7.6919 7.7557 7.7557 7.8239 7.8239 7.8994 7.8994 8.1467 8.1467 8.1960 8.1960 8.4389 8.4389 8.5372 8.5372 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 = 0.3333-0.0000-0.0000 ( 12746 PWs) bands (ev): -22.5214 -22.5214 -22.5142 -22.5142 -22.5069 -22.5069 -22.5043 -22.5043 -22.3191 -22.3191 -22.3149 -22.3149 -22.3084 -22.3084 -22.3080 -22.3080 -8.2499 -8.2499 -8.1831 -8.1831 -8.1564 -8.1564 -8.1099 -8.1099 -7.3395 -7.3395 -7.3054 -7.3054 -7.2747 -7.2747 -7.2281 -7.2281 -7.1677 -7.1677 -7.0614 -7.0614 -6.9532 -6.9532 -6.8982 -6.8982 -6.5645 -6.5645 -6.5144 -6.5144 -6.4759 -6.4759 -6.4066 -6.4066 -6.3925 -6.3925 -6.3859 -6.3859 -6.3258 -6.3258 -6.3181 -6.3181 -6.2179 -6.2179 -6.1349 -6.1349 -6.1232 -6.1232 -6.0879 -6.0879 -6.0634 -6.0634 -6.0493 -6.0493 -6.0160 -6.0160 -5.9337 -5.9337 0.7785 0.7785 0.8124 0.8124 0.8149 0.8149 0.8304 0.8304 2.3125 2.3125 2.4300 2.4300 2.5789 2.5789 2.5836 2.5836 2.6769 2.6769 2.7990 2.7990 2.8272 2.8272 2.8385 2.8385 3.2683 3.2683 3.4455 3.4455 3.4564 3.4564 3.4860 3.4860 7.3083 7.3083 7.4786 7.4786 7.6558 7.6558 7.6774 7.6774 7.6888 7.6888 7.9936 7.9936 8.0389 8.0389 8.1858 8.1858 8.5317 8.5317 8.6085 8.6086 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 = 0.3333-0.0000 0.1624 ( 12742 PWs) bands (ev): -22.5193 -22.5193 -22.5154 -22.5154 -22.5068 -22.5068 -22.5053 -22.5053 -22.3180 -22.3180 -22.3159 -22.3159 -22.3083 -22.3083 -22.3081 -22.3081 -8.2277 -8.2277 -8.1824 -8.1824 -8.1637 -8.1637 -8.1266 -8.1266 -7.3338 -7.3338 -7.3129 -7.3129 -7.2909 -7.2909 -7.2399 -7.2399 -7.1189 -7.1189 -7.0477 -7.0477 -6.9712 -6.9712 -6.9145 -6.9145 -6.5844 -6.5844 -6.5284 -6.5284 -6.4655 -6.4655 -6.4109 -6.4109 -6.3779 -6.3779 -6.3644 -6.3644 -6.3233 -6.3233 -6.3138 -6.3138 -6.2346 -6.2346 -6.1556 -6.1556 -6.1115 -6.1115 -6.0947 -6.0947 -6.0484 -6.0484 -6.0352 -6.0352 -6.0017 -6.0017 -5.9567 -5.9567 0.7839 0.7839 0.8029 0.8029 0.8174 0.8174 0.8261 0.8261 2.3348 2.3348 2.3926 2.3926 2.6218 2.6218 2.6307 2.6307 2.6962 2.6962 2.7565 2.7565 2.8107 2.8107 2.8151 2.8151 3.2883 3.2883 3.3590 3.3590 3.4985 3.4985 3.5037 3.5037 7.2808 7.2808 7.3447 7.3447 7.5407 7.5407 7.5611 7.5611 7.9247 7.9247 8.0663 8.0663 8.2471 8.2471 8.2571 8.2571 8.5124 8.5124 8.5434 8.5434 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 = 0.3333 0.1703-0.0000 ( 12755 PWs) bands (ev): -22.5196 -22.5196 -22.5160 -22.5160 -22.5062 -22.5062 -22.5049 -22.5049 -22.3188 -22.3188 -22.3169 -22.3169 -22.3076 -22.3076 -22.3072 -22.3072 -8.2468 -8.2468 -8.1936 -8.1936 -8.1448 -8.1448 -8.1208 -8.1208 -7.3181 -7.3181 -7.3002 -7.3002 -7.2852 -7.2852 -7.2555 -7.2555 -7.1516 -7.1516 -7.0281 -7.0281 -6.9706 -6.9706 -6.8962 -6.8962 -6.5531 -6.5531 -6.5170 -6.5170 -6.4829 -6.4829 -6.4239 -6.4239 -6.3986 -6.3986 -6.3733 -6.3733 -6.3351 -6.3351 -6.3153 -6.3153 -6.2024 -6.2024 -6.1686 -6.1686 -6.1132 -6.1132 -6.1073 -6.1073 -6.0522 -6.0522 -6.0390 -6.0390 -6.0033 -6.0033 -5.9422 -5.9422 0.7470 0.7470 0.7565 0.7565 0.8422 0.8422 0.8546 0.8546 2.4246 2.4246 2.4653 2.4653 2.5496 2.5496 2.5568 2.5568 2.6908 2.6908 2.7846 2.7846 2.8108 2.8108 2.8341 2.8341 3.3099 3.3099 3.4180 3.4180 3.4514 3.4514 3.4603 3.4603 7.4096 7.4096 7.5727 7.5727 7.6076 7.6076 7.7462 7.7462 7.7981 7.7981 7.8543 7.8543 8.0014 8.0014 8.1427 8.1427 8.3162 8.3162 8.5199 8.5199 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 = 0.3333 0.1703 0.1624 ( 12750 PWs) bands (ev): -22.5180 -22.5180 -22.5160 -22.5160 -22.5068 -22.5068 -22.5060 -22.5060 -22.3182 -22.3182 -22.3173 -22.3173 -22.3075 -22.3075 -22.3073 -22.3073 -8.2212 -8.2212 -8.1793 -8.1793 -8.1662 -8.1662 -8.1405 -8.1405 -7.3242 -7.3242 -7.3134 -7.3134 -7.2866 -7.2866 -7.2618 -7.2618 -7.1010 -7.1010 -7.0261 -7.0261 -6.9762 -6.9762 -6.9198 -6.9198 -6.5649 -6.5649 -6.5324 -6.5324 -6.4646 -6.4646 -6.4249 -6.4249 -6.3947 -6.3947 -6.3617 -6.3617 -6.3336 -6.3336 -6.3146 -6.3146 -6.2053 -6.2053 -6.1652 -6.1652 -6.1226 -6.1226 -6.1041 -6.1041 -6.0451 -6.0451 -6.0365 -6.0365 -5.9911 -5.9911 -5.9616 -5.9616 0.7530 0.7530 0.7591 0.7591 0.8389 0.8389 0.8457 0.8457 2.4323 2.4323 2.4596 2.4596 2.5746 2.5746 2.5910 2.5910 2.7075 2.7075 2.7538 2.7538 2.7884 2.7884 2.8113 2.8113 3.3339 3.3339 3.3961 3.3961 3.4386 3.4386 3.4679 3.4679 7.4116 7.4116 7.4625 7.4625 7.5903 7.5903 7.6799 7.6799 7.8144 7.8144 7.8816 7.8816 8.1526 8.1526 8.2024 8.2024 8.3903 8.3903 8.5054 8.5054 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 ( 12758 PWs) bands (ev): -22.5112 -22.5112 -22.5112 -22.5112 -22.5082 -22.5082 -22.5082 -22.5082 -22.3128 -22.3128 -22.3128 -22.3128 -22.3126 -22.3126 -22.3126 -22.3126 -8.2074 -8.2074 -8.2074 -8.2074 -8.1634 -8.1634 -8.1634 -8.1634 -7.3191 -7.3191 -7.3191 -7.3191 -7.2729 -7.2729 -7.2729 -7.2729 -7.1195 -7.1195 -7.1195 -7.1195 -6.9329 -6.9329 -6.9329 -6.9329 -6.5374 -6.5374 -6.5374 -6.5374 -6.4624 -6.4624 -6.4624 -6.4624 -6.3873 -6.3873 -6.3873 -6.3873 -6.3085 -6.3085 -6.3085 -6.3085 -6.1733 -6.1733 -6.1733 -6.1733 -6.1232 -6.1232 -6.1232 -6.1232 -6.0444 -6.0444 -6.0444 -6.0444 -5.9982 -5.9982 -5.9982 -5.9982 0.7622 0.7622 0.7622 0.7622 0.8780 0.8780 0.8780 0.8780 2.3791 2.3791 2.3791 2.3791 2.4987 2.4987 2.4987 2.4987 2.8057 2.8057 2.8057 2.8057 2.8565 2.8565 2.8565 2.8565 3.4233 3.4233 3.4233 3.4233 3.4390 3.4390 3.4390 3.4390 7.2103 7.2103 7.2103 7.2103 7.7237 7.7237 7.7237 7.7237 7.8807 7.8807 7.8807 7.8807 8.0794 8.0794 8.0794 8.0794 8.5703 8.5703 8.5703 8.5703 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 0.1624 ( 12788 PWs) bands (ev): -22.5112 -22.5112 -22.5112 -22.5112 -22.5082 -22.5082 -22.5082 -22.5082 -22.3131 -22.3131 -22.3131 -22.3131 -22.3123 -22.3123 -22.3123 -22.3123 -8.2125 -8.2125 -8.2124 -8.2124 -8.1578 -8.1578 -8.1566 -8.1566 -7.3282 -7.3282 -7.3205 -7.3205 -7.2840 -7.2840 -7.2684 -7.2684 -7.0969 -7.0969 -7.0495 -7.0495 -6.9841 -6.9841 -6.9592 -6.9592 -6.5749 -6.5749 -6.5438 -6.5438 -6.4504 -6.4504 -6.4412 -6.4412 -6.4008 -6.4008 -6.3644 -6.3644 -6.3195 -6.3195 -6.3080 -6.3080 -6.2008 -6.2008 -6.1852 -6.1852 -6.1160 -6.1160 -6.1056 -6.1056 -6.0531 -6.0531 -6.0329 -6.0329 -5.9963 -5.9963 -5.9756 -5.9756 0.7548 0.7548 0.7551 0.7551 0.8829 0.8829 0.8830 0.8830 2.3379 2.3379 2.3387 2.3387 2.5866 2.5866 2.5891 2.5891 2.7852 2.7852 2.7913 2.7913 2.8187 2.8187 2.8274 2.8274 3.4240 3.4240 3.4272 3.4272 3.4400 3.4400 3.4443 3.4443 7.2059 7.2059 7.2106 7.2106 7.5064 7.5064 7.5075 7.5075 8.0587 8.0587 8.0609 8.0609 8.2341 8.2341 8.2391 8.2391 8.5677 8.5677 8.5839 8.5839 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 0.1703 0.0000 ( 12774 PWs) bands (ev): -22.5104 -22.5104 -22.5104 -22.5104 -22.5089 -22.5089 -22.5089 -22.5089 -22.3127 -22.3127 -22.3127 -22.3127 -22.3126 -22.3126 -22.3126 -22.3126 -8.2067 -8.2067 -8.2067 -8.2067 -8.1699 -8.1699 -8.1699 -8.1699 -7.3087 -7.3087 -7.3087 -7.3087 -7.2755 -7.2755 -7.2755 -7.2755 -7.1083 -7.1083 -7.1083 -7.1083 -6.9357 -6.9357 -6.9357 -6.9357 -6.5179 -6.5179 -6.5179 -6.5179 -6.4701 -6.4701 -6.4701 -6.4701 -6.3842 -6.3842 -6.3842 -6.3842 -6.3351 -6.3351 -6.3351 -6.3351 -6.1750 -6.1750 -6.1750 -6.1750 -6.1407 -6.1407 -6.1407 -6.1407 -6.0248 -6.0248 -6.0248 -6.0248 -5.9992 -5.9992 -5.9992 -5.9992 0.7860 0.7860 0.7860 0.7860 0.8446 0.8446 0.8446 0.8446 2.4318 2.4318 2.4318 2.4318 2.4921 2.4921 2.4921 2.4921 2.7955 2.7955 2.7955 2.7955 2.8308 2.8308 2.8308 2.8308 3.4326 3.4326 3.4326 3.4326 3.4418 3.4418 3.4418 3.4418 7.3424 7.3424 7.3424 7.3424 7.6954 7.6954 7.6954 7.6954 7.8348 7.8348 7.8348 7.8348 8.0132 8.0132 8.0132 8.0132 8.4667 8.4668 8.4668 8.4669 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 0.1703 0.1624 ( 12740 PWs) bands (ev): -22.5104 -22.5104 -22.5104 -22.5104 -22.5089 -22.5089 -22.5089 -22.5089 -22.3129 -22.3129 -22.3129 -22.3129 -22.3125 -22.3125 -22.3125 -22.3125 -8.2061 -8.2061 -8.2021 -8.2021 -8.1739 -8.1739 -8.1704 -8.1704 -7.3096 -7.3096 -7.3089 -7.3089 -7.2870 -7.2870 -7.2709 -7.2709 -7.0888 -7.0888 -7.0429 -7.0429 -6.9914 -6.9914 -6.9592 -6.9592 -6.5431 -6.5431 -6.5181 -6.5181 -6.4747 -6.4747 -6.4521 -6.4521 -6.4142 -6.4142 -6.3664 -6.3664 -6.3501 -6.3501 -6.3275 -6.3275 -6.1950 -6.1950 -6.1661 -6.1661 -6.1155 -6.1155 -6.1145 -6.1145 -6.0357 -6.0357 -6.0273 -6.0273 -6.0022 -6.0022 -5.9891 -5.9891 0.7819 0.7819 0.7825 0.7825 0.8456 0.8456 0.8459 0.8459 2.4141 2.4141 2.4143 2.4143 2.5403 2.5403 2.5415 2.5415 2.7844 2.7844 2.7870 2.7870 2.8070 2.8070 2.8114 2.8114 3.4330 3.4330 3.4337 3.4337 3.4419 3.4419 3.4433 3.4433 7.3374 7.3374 7.3417 7.3417 7.5854 7.5854 7.5875 7.5875 7.8563 7.8563 7.8576 7.8576 8.1224 8.1224 8.1277 8.1277 8.5259 8.5259 8.5350 8.5350 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 4.7720 ev ! total energy = -572.55663742 Ry Harris-Foulkes estimate = -572.55663742 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.13255245 Ry hartree contribution = 97.64613101 Ry xc contribution = -191.18847765 Ry ewald contribution = -356.88173833 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbC.save init_run : 6.72s CPU 6.85s WALL ( 1 calls) electrons : 146.29s CPU 148.18s WALL ( 1 calls) Called by init_run: wfcinit : 6.31s CPU 6.37s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 127.93s CPU 128.96s WALL ( 10 calls) sum_band : 16.79s CPU 17.25s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.36s CPU 1.75s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 336 calls) cegterg : 125.09s CPU 125.92s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.78s WALL ( 160 calls) addusdens : 0.52s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 76.53s CPU 77.26s WALL ( 789 calls) s_psi : 11.48s CPU 11.54s WALL ( 789 calls) g_psi : 0.06s CPU 0.07s WALL ( 613 calls) cdiaghg : 31.79s CPU 31.90s WALL ( 773 calls) cegterg:over : 4.27s CPU 4.28s WALL ( 613 calls) cegterg:upda : 2.84s CPU 2.82s WALL ( 613 calls) cegterg:last : 1.09s CPU 1.08s WALL ( 160 calls) cdiaghg:chol : 1.32s CPU 1.27s WALL ( 773 calls) cdiaghg:inve : 0.89s CPU 0.96s WALL ( 773 calls) cdiaghg:para : 2.54s CPU 2.53s WALL ( 1546 calls) Called by h_psi: h_psi:vloc : 65.92s CPU 66.67s WALL ( 789 calls) h_psi:vnl : 10.46s CPU 10.45s WALL ( 789 calls) add_vuspsi : 5.20s CPU 5.20s WALL ( 789 calls) General routines calbec : 7.22s CPU 7.21s WALL ( 949 calls) fft : 0.34s CPU 0.37s WALL ( 325 calls) ffts : 0.06s CPU 0.05s WALL ( 84 calls) fftw : 74.80s CPU 75.82s WALL ( 258312 calls) interpolate : 0.14s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 53.07s CPU 53.93s WALL ( 258721 calls) PWSCF : 2m41.94s CPU 2m45.34s WALL This run was terminated on: 12:12:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=