Program PWSCF v.5.4.0 starts on 22Mar2017 at 6: 9:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 24 6 2626 1304 189 Max 39 25 7 2632 1325 201 Sum 2749 1735 499 189307 94767 13933 bravais-lattice index = 14 lattice parameter (alat) = 11.2250 a.u. unit-cell volume = 1985.7580 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.224972 celldm(2)= 1.000000 celldm(3)= 1.621212 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.621212 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616822 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8106061 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8106061 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8106061 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8106061 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8106061 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8106061 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2056075), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2056075), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2056075), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2056075), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2056075), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2056075), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2056075), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 189307 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 94767 G-vectors FFT dimensions: ( 54, 54, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 332, 154) NL pseudopotentials 0.84 Mb ( 166, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2630) G-vector shells 0.01 Mb ( 1249) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 332, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.56 Mb ( 332, 2, 154) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.90721, renormalised to 128.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 27.0 secs total energy = -845.41590503 Ry Harris-Foulkes estimate = -847.03646114 Ry estimated scf accuracy < 2.14744937 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 4.1 total cpu time spent up to now is 44.7 secs total energy = -845.94787688 Ry Harris-Foulkes estimate = -847.05173364 Ry estimated scf accuracy < 2.28448016 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.6 secs total energy = -846.41547800 Ry Harris-Foulkes estimate = -846.41753037 Ry estimated scf accuracy < 0.01047097 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-06, avg # of iterations = 9.2 total cpu time spent up to now is 88.0 secs total energy = -846.41968352 Ry Harris-Foulkes estimate = -846.42068562 Ry estimated scf accuracy < 0.00193658 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.2 total cpu time spent up to now is 102.7 secs total energy = -846.42015677 Ry Harris-Foulkes estimate = -846.42028191 Ry estimated scf accuracy < 0.00031025 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 116.5 secs total energy = -846.42021889 Ry Harris-Foulkes estimate = -846.42021556 Ry estimated scf accuracy < 0.00001366 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 131.2 secs total energy = -846.42022128 Ry Harris-Foulkes estimate = -846.42022139 Ry estimated scf accuracy < 0.00000111 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-10, avg # of iterations = 2.0 total cpu time spent up to now is 145.3 secs total energy = -846.42022147 Ry Harris-Foulkes estimate = -846.42022149 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 160.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11897 PWs) bands (ev): -21.1469 -21.1469 -21.0614 -21.0614 -21.0238 -21.0238 -20.9934 -20.9934 -19.8103 -19.8103 -19.7560 -19.7560 -19.0769 -19.0769 -19.0710 -19.0710 -19.0603 -19.0603 -19.0544 -19.0544 -18.8211 -18.8211 -18.7938 -18.7938 -18.5759 -18.5759 -18.5758 -18.5758 -18.5581 -18.5581 -18.5581 -18.5581 -5.9967 -5.9967 -5.9126 -5.9126 -5.7709 -5.7709 -5.7516 -5.7516 -5.3898 -5.3898 -5.3392 -5.3392 -5.2179 -5.2179 -5.1975 -5.1975 -5.0962 -5.0962 -4.9650 -4.9650 -4.8896 -4.8896 -4.8734 -4.8734 -4.8146 -4.8146 -4.7956 -4.7956 -2.1957 -2.1957 -2.1887 -2.1887 -2.1366 -2.1366 -2.1326 -2.1326 -2.1016 -2.1016 -2.0769 -2.0769 -0.6283 -0.6283 -0.6000 -0.6000 -0.5922 -0.5922 -0.5454 -0.5454 -0.5376 -0.5376 -0.4152 -0.4152 -0.1029 -0.1029 -0.0989 -0.0989 -0.0832 -0.0832 -0.0763 -0.0763 0.1524 0.1524 0.1765 0.1765 0.2184 0.2184 0.2463 0.2463 0.2510 0.2510 0.3326 0.3326 0.3541 0.3541 0.5672 0.5672 0.6074 0.6074 0.6191 0.6191 0.6518 0.6518 0.7794 0.7794 0.8512 0.8512 0.8747 0.8747 0.9242 0.9242 0.9685 0.9685 0.9951 0.9951 1.0060 1.0060 6.3977 6.3977 7.0705 7.0705 10.0820 10.0820 10.2937 10.2937 10.6136 10.6136 11.1398 11.1398 11.1589 11.1589 11.1809 11.1809 11.2067 11.2067 12.0815 12.0815 12.1009 12.1009 12.4360 12.4360 12.4428 12.4428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2056 ( 11903 PWs) bands (ev): -21.1304 -21.1304 -21.0910 -21.0910 -21.0084 -21.0084 -20.9965 -20.9965 -19.7962 -19.7962 -19.7691 -19.7691 -19.0729 -19.0729 -19.0670 -19.0670 -19.0646 -19.0646 -19.0586 -19.0586 -18.8144 -18.8144 -18.8007 -18.8007 -18.5713 -18.5713 -18.5713 -18.5713 -18.5624 -18.5624 -18.5624 -18.5624 -5.9716 -5.9716 -5.9282 -5.9282 -5.7683 -5.7683 -5.7568 -5.7568 -5.3830 -5.3830 -5.3631 -5.3631 -5.1907 -5.1907 -5.1314 -5.1314 -5.1140 -5.1140 -4.9651 -4.9651 -4.9382 -4.9382 -4.8939 -4.8939 -4.8180 -4.8180 -4.8082 -4.8082 -2.1943 -2.1943 -2.1903 -2.1903 -2.1360 -2.1360 -2.1340 -2.1340 -2.0797 -2.0797 -2.0653 -2.0653 -0.6130 -0.6130 -0.5947 -0.5947 -0.5760 -0.5760 -0.5439 -0.5439 -0.5315 -0.5315 -0.4631 -0.4631 -0.1031 -0.1031 -0.1006 -0.1006 -0.0923 -0.0923 -0.0889 -0.0889 0.1680 0.1680 0.2007 0.2007 0.2596 0.2596 0.2757 0.2757 0.3091 0.3091 0.3274 0.3274 0.3345 0.3345 0.5868 0.5868 0.5933 0.5933 0.6217 0.6217 0.6448 0.6448 0.6481 0.6481 0.8740 0.8740 0.8988 0.8988 0.9352 0.9352 0.9446 0.9446 0.9600 0.9600 0.9846 0.9846 6.5760 6.5760 6.9130 6.9130 10.0419 10.0419 10.0946 10.0946 11.1042 11.1042 11.3018 11.3018 11.3247 11.3247 11.3532 11.3532 11.3835 11.3835 11.8545 11.8545 11.8726 11.8726 11.9261 11.9261 12.0309 12.0309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 11872 PWs) bands (ev): -21.1316 -21.1316 -21.0573 -21.0573 -21.0207 -21.0207 -20.9970 -20.9970 -19.8148 -19.8148 -19.7690 -19.7690 -19.0816 -19.0814 -19.0747 -19.0746 -19.0633 -19.0632 -19.0567 -19.0567 -18.8146 -18.8143 -18.7877 -18.7876 -18.5838 -18.5838 -18.5752 -18.5752 -18.5661 -18.5661 -18.5569 -18.5569 -5.9654 -5.9643 -5.8931 -5.8898 -5.7689 -5.7677 -5.7628 -5.7294 -5.3612 -5.3456 -5.3334 -5.2774 -5.1829 -5.1753 -5.1581 -5.1508 -5.0660 -5.0610 -4.9532 -4.9486 -4.8910 -4.8771 -4.8461 -4.8424 -4.8341 -4.8168 -4.8124 -4.7864 -2.2377 -2.2323 -2.2092 -2.2054 -2.1666 -2.1648 -2.1409 -2.1403 -2.0509 -2.0480 -2.0366 -2.0340 -0.7188 -0.7181 -0.6303 -0.6296 -0.6062 -0.6056 -0.5628 -0.5595 -0.5505 -0.5380 -0.4494 -0.4293 -0.1752 -0.1627 -0.1500 -0.1467 -0.1133 -0.1111 -0.0914 -0.0881 0.1151 0.1156 0.1710 0.1723 0.1903 0.1965 0.2324 0.2350 0.2561 0.2583 0.2850 0.2900 0.3288 0.3298 0.5400 0.5411 0.5695 0.5743 0.5927 0.5934 0.6410 0.6434 0.7253 0.7329 0.8599 0.8600 0.8825 0.8827 0.8995 0.9035 0.9438 0.9448 0.9723 0.9738 0.9845 0.9866 6.5989 6.6009 7.1626 7.1638 10.2503 10.2575 10.4018 10.4243 10.6829 10.6998 11.2912 11.2941 11.2997 11.3076 11.3305 11.3307 11.3836 11.3841 11.8757 11.8886 12.2167 12.2183 12.2791 12.2864 12.6236 12.6242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2056 ( 11866 PWs) bands (ev): -21.1169 -21.1169 -21.0822 -21.0822 -21.0088 -21.0087 -20.9994 -20.9994 -19.8030 -19.8030 -19.7801 -19.7801 -19.0771 -19.0769 -19.0707 -19.0706 -19.0674 -19.0674 -19.0612 -19.0612 -18.8079 -18.8077 -18.7944 -18.7944 -18.5793 -18.5793 -18.5705 -18.5705 -18.5705 -18.5705 -18.5613 -18.5613 -5.9435 -5.9433 -5.9062 -5.9050 -5.7689 -5.7671 -5.7598 -5.7392 -5.3608 -5.3560 -5.3246 -5.3013 -5.1566 -5.1535 -5.1082 -5.1018 -5.0780 -5.0698 -4.9636 -4.9613 -4.9058 -4.9004 -4.8702 -4.8679 -4.8372 -4.8254 -4.8161 -4.8003 -2.2314 -2.2287 -2.2167 -2.2153 -2.1618 -2.1616 -2.1486 -2.1484 -2.0296 -2.0284 -2.0232 -2.0218 -0.7097 -0.7077 -0.6599 -0.6573 -0.5906 -0.5898 -0.5662 -0.5659 -0.5095 -0.5011 -0.4580 -0.4517 -0.1748 -0.1683 -0.1610 -0.1605 -0.1124 -0.1115 -0.1011 -0.0992 0.1285 0.1286 0.1566 0.1575 0.2049 0.2095 0.2369 0.2404 0.2629 0.2645 0.3093 0.3098 0.3758 0.3761 0.5256 0.5310 0.5712 0.5727 0.6084 0.6092 0.6266 0.6293 0.6701 0.6735 0.8614 0.8636 0.8852 0.8853 0.9077 0.9093 0.9294 0.9312 0.9416 0.9416 0.9766 0.9780 6.7479 6.7499 7.0303 7.0319 10.2023 10.2044 10.2209 10.2316 11.1151 11.1327 11.3826 11.3975 11.4463 11.4484 11.4834 11.4909 11.5382 11.5399 11.7594 11.7690 12.0001 12.0017 12.0117 12.0134 12.1786 12.1894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 11868 PWs) bands (ev): -21.0950 -21.0950 -21.0490 -21.0490 -21.0179 -21.0179 -21.0061 -21.0061 -19.8226 -19.8226 -19.7974 -19.7974 -19.0902 -19.0898 -19.0796 -19.0794 -19.0749 -19.0747 -19.0594 -19.0594 -18.7963 -18.7959 -18.7750 -18.7748 -18.6008 -18.6008 -18.5855 -18.5855 -18.5741 -18.5741 -18.5544 -18.5544 -5.8916 -5.8904 -5.8489 -5.8446 -5.7747 -5.7689 -5.7526 -5.7280 -5.2962 -5.2585 -5.2499 -5.1950 -5.1131 -5.1118 -5.0474 -5.0353 -5.0195 -4.9864 -4.9440 -4.9242 -4.8722 -4.8622 -4.8569 -4.8346 -4.8207 -4.8070 -4.8028 -4.7716 -2.3425 -2.3338 -2.2876 -2.2843 -2.2003 -2.2001 -2.1409 -2.1409 -1.9392 -1.9383 -1.9051 -1.9036 -0.8828 -0.8826 -0.7755 -0.7741 -0.5963 -0.5943 -0.5621 -0.5615 -0.5563 -0.5377 -0.5189 -0.4883 -0.3100 -0.2847 -0.2809 -0.2666 -0.1250 -0.1232 -0.1039 -0.1009 0.0280 0.0292 0.0513 0.0516 0.0630 0.0636 0.0696 0.0731 0.2217 0.2220 0.2921 0.2925 0.4152 0.4218 0.4669 0.4748 0.5323 0.5342 0.5981 0.5983 0.6466 0.6472 0.6709 0.6745 0.8251 0.8299 0.8611 0.8640 0.8678 0.8732 0.9102 0.9118 0.9277 0.9279 0.9639 0.9642 7.0318 7.0336 7.3370 7.3388 10.5046 10.5244 10.6513 10.6629 11.0310 11.0433 11.4100 11.4221 11.5853 11.5890 11.7197 11.7211 11.7901 11.7925 11.9137 11.9219 12.0700 12.0723 12.4648 12.4679 12.6777 12.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2056 ( 11865 PWs) bands (ev): -21.0852 -21.0852 -21.0631 -21.0631 -21.0126 -21.0125 -21.0075 -21.0075 -19.8164 -19.8163 -19.8038 -19.8038 -19.0861 -19.0859 -19.0791 -19.0790 -19.0739 -19.0738 -19.0644 -19.0644 -18.7907 -18.7905 -18.7800 -18.7799 -18.5974 -18.5974 -18.5897 -18.5897 -18.5690 -18.5690 -18.5592 -18.5592 -5.8789 -5.8789 -5.8569 -5.8556 -5.7709 -5.7600 -5.7592 -5.7383 -5.2890 -5.2704 -5.2420 -5.2170 -5.0941 -5.0930 -5.0548 -5.0504 -4.9864 -4.9712 -4.9379 -4.9263 -4.8717 -4.8589 -4.8585 -4.8487 -4.8274 -4.8204 -4.8123 -4.7877 -2.3319 -2.3267 -2.3036 -2.3033 -2.1844 -2.1844 -2.1548 -2.1547 -1.9237 -1.9235 -1.9061 -1.9055 -0.8719 -0.8718 -0.8148 -0.8127 -0.5861 -0.5858 -0.5693 -0.5691 -0.5072 -0.4985 -0.4798 -0.4653 -0.3277 -0.3225 -0.2979 -0.2926 -0.1213 -0.1206 -0.1111 -0.1094 0.0376 0.0382 0.0488 0.0502 0.0556 0.0564 0.0647 0.0663 0.2472 0.2476 0.2831 0.2832 0.4110 0.4128 0.4665 0.4703 0.5699 0.5721 0.6127 0.6130 0.6379 0.6383 0.6619 0.6636 0.8182 0.8211 0.8444 0.8448 0.8587 0.8588 0.8878 0.8878 0.9448 0.9459 0.9692 0.9695 7.1127 7.1146 7.2655 7.2674 10.4432 10.4565 10.5504 10.5579 11.2121 11.2335 11.4018 11.4223 11.7857 11.7897 11.7955 11.7998 11.8740 11.8783 11.8948 11.8955 12.1123 12.1249 12.3190 12.3284 12.3634 12.3707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 11850 PWs) bands (ev): -21.0677 -21.0677 -21.0455 -21.0455 -21.0279 -21.0279 -21.0072 -21.0072 -19.8218 -19.8218 -19.8169 -19.8169 -19.0911 -19.0911 -19.0856 -19.0856 -19.0806 -19.0806 -19.0605 -19.0605 -18.7816 -18.7816 -18.7708 -18.7708 -18.6085 -18.6085 -18.5988 -18.5988 -18.5735 -18.5735 -18.5532 -18.5532 -5.8336 -5.8336 -5.8207 -5.8207 -5.7939 -5.7939 -5.7413 -5.7413 -5.2401 -5.2401 -5.1633 -5.1633 -5.0479 -5.0479 -5.0416 -5.0416 -4.9748 -4.9748 -4.9163 -4.9163 -4.8610 -4.8610 -4.8297 -4.8297 -4.8006 -4.8006 -4.7922 -4.7922 -2.3926 -2.3926 -2.3343 -2.3343 -2.2110 -2.2110 -2.1418 -2.1418 -1.8803 -1.8803 -1.8146 -1.8146 -0.9404 -0.9404 -0.8769 -0.8769 -0.5989 -0.5989 -0.5716 -0.5716 -0.5562 -0.5562 -0.5282 -0.5282 -0.3555 -0.3555 -0.3346 -0.3346 -0.1171 -0.1171 -0.0927 -0.0927 -0.0418 -0.0418 -0.0302 -0.0302 -0.0218 -0.0218 -0.0054 -0.0054 0.2120 0.2120 0.2742 0.2742 0.4207 0.4207 0.5095 0.5095 0.5283 0.5283 0.6011 0.6011 0.6175 0.6175 0.6962 0.6962 0.7884 0.7884 0.8395 0.8395 0.8437 0.8437 0.9000 0.9000 0.9381 0.9381 0.9413 0.9413 7.3068 7.3068 7.3824 7.3824 10.5334 10.5334 10.9551 10.9551 11.1969 11.1969 11.2971 11.2971 11.8030 11.8030 11.8293 11.8293 12.0192 12.0192 12.1330 12.1330 12.4390 12.4390 12.4930 12.4930 12.5268 12.5268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2056 ( 11846 PWs) bands (ev): -21.0629 -21.0629 -21.0523 -21.0523 -21.0215 -21.0215 -21.0117 -21.0117 -19.8209 -19.8209 -19.8184 -19.8184 -19.0891 -19.0891 -19.0863 -19.0863 -19.0758 -19.0758 -19.0657 -19.0657 -18.7783 -18.7783 -18.7728 -18.7728 -18.6069 -18.6069 -18.6021 -18.6021 -18.5683 -18.5683 -18.5581 -18.5581 -5.8344 -5.8344 -5.8266 -5.8266 -5.7775 -5.7775 -5.7521 -5.7521 -5.2270 -5.2270 -5.1906 -5.1906 -5.0513 -5.0513 -5.0491 -5.0491 -4.9443 -4.9443 -4.9129 -4.9129 -4.8428 -4.8428 -4.8281 -4.8280 -4.8129 -4.8129 -4.8052 -4.8052 -2.3823 -2.3823 -2.3535 -2.3535 -2.1920 -2.1920 -2.1574 -2.1574 -1.8644 -1.8644 -1.8318 -1.8318 -0.9362 -0.9362 -0.9029 -0.9029 -0.5850 -0.5850 -0.5694 -0.5694 -0.5382 -0.5382 -0.4745 -0.4745 -0.4000 -0.4000 -0.3531 -0.3531 -0.1123 -0.1123 -0.1021 -0.1021 -0.0475 -0.0475 -0.0292 -0.0292 -0.0199 -0.0199 -0.0081 -0.0081 0.2381 0.2381 0.2685 0.2685 0.4099 0.4099 0.4581 0.4581 0.5851 0.5851 0.6197 0.6197 0.6445 0.6445 0.6675 0.6675 0.7870 0.7870 0.8129 0.8129 0.8448 0.8448 0.8698 0.8698 0.9576 0.9576 0.9591 0.9591 7.3280 7.3280 7.3661 7.3661 10.5301 10.5301 10.7454 10.7454 11.1819 11.1819 11.5431 11.5431 11.9276 11.9276 11.9341 11.9341 12.0259 12.0259 12.0813 12.0813 12.3764 12.3765 12.4708 12.4708 12.5725 12.5725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 11869 PWs) bands (ev): -21.1057 -21.1056 -21.0510 -21.0510 -21.0167 -21.0167 -21.0044 -21.0044 -19.8212 -19.8212 -19.7897 -19.7896 -19.0883 -19.0879 -19.0783 -19.0783 -19.0688 -19.0686 -19.0620 -19.0619 -18.8019 -18.8016 -18.7782 -18.7780 -18.5926 -18.5926 -18.5831 -18.5831 -18.5714 -18.5714 -18.5583 -18.5583 -5.9134 -5.9109 -5.8593 -5.8564 -5.7735 -5.7635 -5.7554 -5.7267 -5.3107 -5.2965 -5.2603 -5.2200 -5.1312 -5.1299 -5.0773 -5.0562 -5.0168 -5.0168 -4.9446 -4.9251 -4.8727 -4.8676 -4.8495 -4.8429 -4.8330 -4.8192 -4.7927 -4.7813 -2.2974 -2.2889 -2.2482 -2.2443 -2.2032 -2.2007 -2.1745 -2.1699 -1.9624 -1.9615 -1.9491 -1.9460 -0.8357 -0.8349 -0.6978 -0.6969 -0.6319 -0.6305 -0.6116 -0.6084 -0.5261 -0.5083 -0.4965 -0.4675 -0.2665 -0.2446 -0.2352 -0.2224 -0.1279 -0.1278 -0.1222 -0.1221 0.0426 0.0444 0.0739 0.0770 0.1298 0.1344 0.1484 0.1495 0.2136 0.2151 0.2742 0.2776 0.3938 0.3985 0.5152 0.5154 0.5179 0.5187 0.5887 0.5900 0.6434 0.6452 0.6734 0.6787 0.8386 0.8445 0.8709 0.8720 0.8895 0.8952 0.9036 0.9062 0.9361 0.9372 0.9638 0.9644 6.9150 6.9172 7.2979 7.2997 10.5056 10.5291 10.5409 10.5512 10.9245 10.9419 11.4933 11.5079 11.5536 11.5570 11.5970 11.6015 11.6671 11.6743 11.7153 11.7245 12.1722 12.1767 12.4053 12.4075 12.5600 12.5666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2056 ( 11862 PWs) bands (ev): -21.0942 -21.0942 -21.0682 -21.0682 -21.0103 -21.0103 -21.0054 -21.0054 -19.8132 -19.8132 -19.7975 -19.7975 -19.0834 -19.0831 -19.0760 -19.0758 -19.0718 -19.0717 -19.0659 -19.0659 -18.7959 -18.7956 -18.7840 -18.7839 -18.5891 -18.5891 -18.5832 -18.5832 -18.5705 -18.5705 -18.5628 -18.5628 -5.8974 -5.8966 -5.8694 -5.8685 -5.7697 -5.7620 -5.7564 -5.7367 -5.3094 -5.3014 -5.2552 -5.2377 -5.1111 -5.1073 -5.0586 -5.0518 -5.0125 -5.0084 -4.9449 -4.9372 -4.8799 -4.8672 -4.8572 -4.8440 -4.8430 -4.8286 -4.8092 -4.7956 -2.2867 -2.2820 -2.2633 -2.2613 -2.1941 -2.1936 -2.1809 -2.1776 -1.9500 -1.9495 -1.9417 -1.9403 -0.8236 -0.8230 -0.7542 -0.7527 -0.6108 -0.6093 -0.6044 -0.6026 -0.4860 -0.4735 -0.4710 -0.4557 -0.2714 -0.2622 -0.2575 -0.2550 -0.1300 -0.1297 -0.1275 -0.1274 0.0504 0.0518 0.0680 0.0686 0.1292 0.1335 0.1430 0.1454 0.2373 0.2392 0.2669 0.2678 0.4190 0.4212 0.4826 0.4856 0.5714 0.5718 0.5955 0.5963 0.6252 0.6263 0.6644 0.6676 0.8280 0.8315 0.8522 0.8525 0.8810 0.8826 0.9068 0.9079 0.9330 0.9343 0.9649 0.9657 7.0162 7.0184 7.2079 7.2099 10.4102 10.4257 10.4613 10.4656 11.2287 11.2503 11.4318 11.4537 11.6639 11.6698 11.6814 11.6826 11.7897 11.7925 11.8268 11.8383 12.0437 12.0538 12.2262 12.2421 12.2957 12.2973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 11860 PWs) bands (ev): -21.0712 -21.0712 -21.0447 -21.0447 -21.0212 -21.0212 -21.0111 -21.0111 -19.8251 -19.8250 -19.8137 -19.8136 -19.0908 -19.0904 -19.0822 -19.0818 -19.0793 -19.0793 -19.0668 -19.0667 -18.7836 -18.7832 -18.7708 -18.7705 -18.6011 -18.6011 -18.5922 -18.5922 -18.5776 -18.5776 -18.5604 -18.5604 -5.8426 -5.8393 -5.8211 -5.8191 -5.7823 -5.7762 -5.7537 -5.7419 -5.2551 -5.2057 -5.2012 -5.1659 -5.0667 -5.0437 -5.0136 -4.9996 -4.9727 -4.9621 -4.9145 -4.9083 -4.8878 -4.8612 -4.8542 -4.8324 -4.8238 -4.8036 -4.7959 -4.7779 -2.3548 -2.3495 -2.3045 -2.3017 -2.2306 -2.2285 -2.1899 -2.1871 -1.8836 -1.8830 -1.8412 -1.8391 -0.9068 -0.9042 -0.8195 -0.8176 -0.6644 -0.6618 -0.6419 -0.6376 -0.5483 -0.5373 -0.5084 -0.5017 -0.3450 -0.3264 -0.3056 -0.2925 -0.1728 -0.1684 -0.1447 -0.1422 -0.0274 -0.0265 -0.0036 -0.0021 0.0336 0.0353 0.0544 0.0551 0.1812 0.1843 0.2280 0.2328 0.4539 0.4579 0.5060 0.5106 0.5330 0.5365 0.5783 0.5815 0.6177 0.6203 0.6629 0.6649 0.7951 0.8018 0.8374 0.8465 0.8544 0.8594 0.9012 0.9071 0.9126 0.9149 0.9345 0.9376 7.2732 7.2736 7.4105 7.4122 10.6222 10.6325 10.9433 10.9514 11.2279 11.2384 11.4016 11.4084 11.7267 11.7294 11.7699 11.7751 11.9900 12.0022 12.0432 12.0559 12.3461 12.3510 12.4252 12.4411 12.5026 12.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.2056 ( 11850 PWs) bands (ev): -21.0651 -21.0651 -21.0522 -21.0522 -21.0179 -21.0178 -21.0130 -21.0130 -19.8225 -19.8225 -19.8168 -19.8168 -19.0878 -19.0875 -19.0831 -19.0829 -19.0770 -19.0768 -19.0703 -19.0702 -18.7798 -18.7796 -18.7734 -18.7732 -18.5991 -18.5991 -18.5945 -18.5944 -18.5740 -18.5740 -18.5651 -18.5651 -5.8391 -5.8363 -5.8248 -5.8227 -5.7753 -5.7690 -5.7613 -5.7504 -5.2437 -5.2200 -5.1996 -5.1830 -5.0618 -5.0484 -5.0106 -5.0084 -4.9612 -4.9484 -4.9172 -4.9087 -4.8718 -4.8570 -4.8485 -4.8399 -4.8199 -4.8077 -4.7974 -4.7854 -2.3443 -2.3411 -2.3191 -2.3174 -2.2198 -2.2169 -2.1990 -2.1960 -1.8739 -1.8732 -1.8522 -1.8510 -0.9002 -0.8992 -0.8554 -0.8542 -0.6604 -0.6573 -0.6466 -0.6448 -0.4976 -0.4905 -0.4676 -0.4620 -0.3573 -0.3529 -0.3355 -0.3326 -0.1712 -0.1706 -0.1563 -0.1522 -0.0245 -0.0226 -0.0100 -0.0093 0.0391 0.0424 0.0534 0.0564 0.2049 0.2084 0.2279 0.2295 0.4376 0.4388 0.4706 0.4732 0.5587 0.5609 0.6092 0.6112 0.6239 0.6255 0.6586 0.6614 0.7866 0.7906 0.8106 0.8114 0.8613 0.8638 0.8869 0.8874 0.9357 0.9378 0.9484 0.9495 7.3096 7.3104 7.3783 7.3798 10.6265 10.6351 10.7791 10.7857 11.2400 11.2551 11.5302 11.5450 11.8183 11.8227 11.8949 11.9011 12.0318 12.0361 12.0765 12.0851 12.2216 12.2315 12.3506 12.3761 12.5235 12.5297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 11844 PWs) bands (ev): -21.0567 -21.0567 -21.0422 -21.0422 -21.0196 -21.0195 -21.0195 -21.0195 -19.8242 -19.8241 -19.8241 -19.8240 -19.0858 -19.0852 -19.0837 -19.0837 -19.0799 -19.0799 -19.0777 -19.0777 -18.7735 -18.7731 -18.7731 -18.7728 -18.5940 -18.5940 -18.5861 -18.5860 -18.5860 -18.5860 -18.5724 -18.5724 -5.8078 -5.8078 -5.7973 -5.7879 -5.7879 -5.7789 -5.7789 -5.7658 -5.2274 -5.1748 -5.1748 -5.1702 -5.0106 -5.0106 -4.9993 -4.9918 -4.9297 -4.9297 -4.9080 -4.9003 -4.9003 -4.8591 -4.8591 -4.8457 -4.8250 -4.8060 -4.8060 -4.7891 -2.3059 -2.3022 -2.2861 -2.2861 -2.2778 -2.2778 -2.2501 -2.2501 -1.8433 -1.8433 -1.8431 -1.8422 -0.8311 -0.8311 -0.7987 -0.7987 -0.7982 -0.7809 -0.7233 -0.7233 -0.5355 -0.5161 -0.5161 -0.4940 -0.3306 -0.3306 -0.2821 -0.2742 -0.2742 -0.2603 -0.1968 -0.1968 -0.0141 -0.0141 -0.0141 -0.0129 0.0892 0.0892 0.0986 0.1086 0.1191 0.1191 0.1292 0.1292 0.4661 0.4661 0.5447 0.5475 0.5475 0.5576 0.5787 0.5799 0.5799 0.5886 0.6346 0.6346 0.8001 0.8064 0.8064 0.8154 0.8625 0.8625 0.8977 0.8995 0.8995 0.9108 0.9113 0.9113 7.4202 7.4211 7.4211 7.4233 10.8200 10.8200 11.2168 11.2261 11.2261 11.2419 11.4592 11.4875 11.4875 11.4964 11.7187 11.7187 12.2617 12.2617 12.2643 12.2720 12.3565 12.3565 12.4362 12.4371 12.4393 12.4393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2056 ( 11814 PWs) bands (ev): -21.0531 -21.0531 -21.0458 -21.0458 -21.0195 -21.0195 -21.0195 -21.0195 -19.8245 -19.8245 -19.8245 -19.8245 -19.0851 -19.0848 -19.0836 -19.0836 -19.0793 -19.0793 -19.0778 -19.0778 -18.7726 -18.7724 -18.7724 -18.7722 -18.5886 -18.5886 -18.5870 -18.5869 -18.5869 -18.5869 -18.5778 -18.5778 -5.8102 -5.8102 -5.7919 -5.7841 -5.7841 -5.7799 -5.7799 -5.7764 -5.2133 -5.1859 -5.1859 -5.1852 -5.0021 -5.0021 -4.9969 -4.9933 -4.9340 -4.9340 -4.9105 -4.9105 -4.9024 -4.8796 -4.8491 -4.8491 -4.7961 -4.7961 -4.7928 -4.7827 -2.3008 -2.2989 -2.2871 -2.2871 -2.2743 -2.2743 -2.2574 -2.2574 -1.8487 -1.8487 -1.8483 -1.8478 -0.8327 -0.8327 -0.8271 -0.8210 -0.7938 -0.7938 -0.7379 -0.7379 -0.4785 -0.4727 -0.4727 -0.4567 -0.3073 -0.3026 -0.3026 -0.2956 -0.2956 -0.2932 -0.2329 -0.2329 -0.0144 -0.0141 -0.0141 -0.0137 0.0902 0.0902 0.1167 0.1167 0.1256 0.1307 0.1440 0.1440 0.4851 0.4851 0.4901 0.4928 0.4988 0.4988 0.5821 0.5821 0.6440 0.6440 0.6455 0.6464 0.7837 0.7857 0.7857 0.7895 0.8781 0.8781 0.8996 0.8996 0.9137 0.9185 0.9267 0.9267 7.4213 7.4215 7.4215 7.4228 10.9969 10.9969 11.0025 11.0060 11.0159 11.0159 11.4500 11.4500 11.8100 11.8198 11.8198 11.8221 12.2672 12.2703 12.2703 12.2753 12.3711 12.3788 12.3788 12.3839 12.4264 12.4264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2379 ev ! total energy = -846.42022148 Ry Harris-Foulkes estimate = -846.42022148 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -365.12447497 Ry hartree contribution = 252.17103625 Ry xc contribution = -206.36589867 Ry ewald contribution = -527.10088409 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb2GeF6.save init_run : 11.55s CPU 6.35s WALL ( 1 calls) electrons : 217.14s CPU 151.90s WALL ( 1 calls) Called by init_run: wfcinit : 10.14s CPU 5.51s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 175.59s CPU 130.16s WALL ( 9 calls) sum_band : 38.28s CPU 19.91s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.19s CPU 0.10s WALL ( 10 calls) newd : 2.93s CPU 1.67s WALL ( 10 calls) mix_rho : 0.13s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.14s WALL ( 266 calls) cegterg : 172.59s CPU 128.57s WALL ( 126 calls) Called by sum_band: sum_band:bec : 2.86s CPU 1.44s WALL ( 126 calls) addusdens : 0.95s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 124.10s CPU 81.03s WALL ( 590 calls) s_psi : 6.30s CPU 4.68s WALL ( 590 calls) g_psi : 0.11s CPU 0.07s WALL ( 450 calls) cdiaghg : 37.28s CPU 35.77s WALL ( 576 calls) cegterg:over : 4.92s CPU 4.89s WALL ( 450 calls) cegterg:upda : 3.58s CPU 3.04s WALL ( 450 calls) cegterg:last : 1.15s CPU 1.12s WALL ( 126 calls) cdiaghg:chol : 1.46s CPU 1.42s WALL ( 576 calls) cdiaghg:inve : 1.08s CPU 1.09s WALL ( 576 calls) cdiaghg:para : 2.57s CPU 2.57s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 110.72s CPU 71.43s WALL ( 590 calls) h_psi:vnl : 13.15s CPU 9.46s WALL ( 590 calls) add_vuspsi : 6.59s CPU 4.66s WALL ( 590 calls) General routines calbec : 10.54s CPU 6.84s WALL ( 716 calls) fft : 0.70s CPU 0.36s WALL ( 294 calls) ffts : 0.11s CPU 0.06s WALL ( 76 calls) fftw : 135.55s CPU 83.81s WALL ( 255788 calls) interpolate : 0.22s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 84.63s CPU 56.02s WALL ( 256158 calls) PWSCF : 3m58.32s CPU 2m49.85s WALL This run was terminated on: 6:12:19 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=