Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:31:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 49 13 7457 3498 501 Max 82 50 14 7468 3526 510 Sum 2917 1789 499 268577 126491 18243 bravais-lattice index = 14 lattice parameter (alat) = 10.8206 a.u. unit-cell volume = 2293.0584 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.820571 celldm(2)= 1.000000 celldm(3)= 2.089941 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 2.089941 ) 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 0.478482 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) Rh 17.00 102.90550 Rh( 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 ) ( 1.0449703 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0449703 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0449703 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0449703 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 1.0449703 ) isym = 10 180 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 ) ( 1.0449703 ) isym = 11 180 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 = 12 180 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 D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1594942), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1594942), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1594942), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1594942), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1594942), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 268577 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 126491 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.01 Mb ( 898, 220) NL pseudopotentials 4.66 Mb ( 449, 680) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7463) G-vector shells 0.03 Mb ( 3480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.06 Mb ( 898, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 4.57 Mb ( 680, 2, 220) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 183.99366, renormalised to 184.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 34.4 secs total energy = -1548.02545972 Ry Harris-Foulkes estimate = -1549.53799214 Ry estimated scf accuracy < 1.92606408 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.2 total cpu time spent up to now is 69.1 secs total energy = -1543.38885988 Ry Harris-Foulkes estimate = -1554.44737189 Ry estimated scf accuracy < 64.16280468 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.9 total cpu time spent up to now is 104.5 secs total energy = -1549.21393818 Ry Harris-Foulkes estimate = -1549.32783569 Ry estimated scf accuracy < 0.48874881 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 121.9 secs total energy = -1549.24313219 Ry Harris-Foulkes estimate = -1549.25943484 Ry estimated scf accuracy < 0.06704521 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 2.7 total cpu time spent up to now is 142.3 secs total energy = -1549.24797380 Ry Harris-Foulkes estimate = -1549.25754578 Ry estimated scf accuracy < 0.03280888 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.2 total cpu time spent up to now is 164.8 secs total energy = -1549.25227607 Ry Harris-Foulkes estimate = -1549.25277910 Ry estimated scf accuracy < 0.00127010 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 8.4 total cpu time spent up to now is 199.6 secs total energy = -1549.25256894 Ry Harris-Foulkes estimate = -1549.25273826 Ry estimated scf accuracy < 0.00034027 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 222.6 secs total energy = -1549.25264489 Ry Harris-Foulkes estimate = -1549.25269553 Ry estimated scf accuracy < 0.00013345 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 242.4 secs total energy = -1549.25266760 Ry Harris-Foulkes estimate = -1549.25266910 Ry estimated scf accuracy < 0.00000416 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.1 total cpu time spent up to now is 264.0 secs total energy = -1549.25266841 Ry Harris-Foulkes estimate = -1549.25266849 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.6 total cpu time spent up to now is 287.7 secs total energy = -1549.25266848 Ry Harris-Foulkes estimate = -1549.25266848 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 2.3 total cpu time spent up to now is 306.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15767 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2205 -55.2205 -55.2205 -55.2205 -55.2083 -55.2083 -55.2083 -55.2083 -55.0950 -55.0950 -55.0950 -55.0950 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1474 -28.1474 -28.1468 -28.1468 -28.1105 -28.1105 -28.1099 -28.1099 -27.9955 -27.9955 -27.9955 -27.9955 -19.5503 -19.5503 -19.5503 -19.5503 -19.5076 -19.5076 -19.5062 -19.5062 -19.4847 -19.4847 -19.4830 -19.4830 -19.4622 -19.4622 -19.4622 -19.4622 -19.3771 -19.3771 -19.3769 -19.3769 -19.1923 -19.1923 -19.1923 -19.1923 -2.4581 -2.4581 -1.9312 -1.9312 -1.2816 -1.2816 -0.4340 -0.4340 -0.3925 -0.3925 -0.3362 -0.3362 -0.2495 -0.2495 -0.2448 -0.2448 -0.1683 -0.1683 -0.0998 -0.0998 -0.0583 -0.0583 -0.0550 -0.0550 5.2254 5.2254 6.1892 6.1892 6.4209 6.4209 6.4592 6.4592 6.5583 6.5583 6.6289 6.6289 6.6668 6.6668 6.9481 6.9481 7.2052 7.2052 7.2626 7.2626 7.3150 7.3150 7.3186 7.3186 7.3604 7.3604 7.4849 7.4849 7.5176 7.5176 7.5258 7.5258 7.7182 7.7182 7.7921 7.7921 8.0790 8.0790 8.1534 8.1534 8.6410 8.6410 8.8279 8.8279 8.9851 8.9851 9.2920 9.2920 9.3026 9.3026 9.4046 9.4046 9.5092 9.5092 9.8747 9.8747 9.9223 9.9223 9.9824 9.9824 9.9985 9.9985 10.1536 10.1536 10.3643 10.3643 10.4219 10.4219 10.7406 10.7406 10.8742 10.8742 10.8952 10.8952 10.9388 10.9388 10.9393 10.9393 10.9548 10.9548 11.4756 11.4756 11.5456 11.5456 12.1995 12.1995 12.3294 12.3294 12.4959 12.4959 12.5585 12.5585 13.1159 13.1159 13.4011 13.4011 13.5670 13.5670 13.7566 13.7566 13.8138 13.8138 13.9254 13.9254 14.8732 14.8732 14.9481 14.9481 14.9868 14.9868 15.0009 15.0009 15.2655 15.2655 15.4769 15.4769 15.5109 15.5109 15.6524 15.6524 15.6991 15.6991 15.7198 15.7198 16.0445 16.0445 16.1274 16.1274 16.3340 16.3340 16.4077 16.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1595 ( 15792 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2205 -55.2205 -55.2205 -55.2205 -55.2084 -55.2084 -55.2083 -55.2083 -55.0950 -55.0950 -55.0950 -55.0950 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1473 -28.1472 -28.1470 -28.1469 -28.1104 -28.1103 -28.1101 -28.1100 -27.9955 -27.9955 -27.9955 -27.9955 -19.5503 -19.5503 -19.5503 -19.5503 -19.5077 -19.5070 -19.5068 -19.5061 -19.4847 -19.4839 -19.4838 -19.4830 -19.4622 -19.4622 -19.4622 -19.4622 -19.3770 -19.3770 -19.3769 -19.3769 -19.1923 -19.1923 -19.1923 -19.1923 -2.3703 -2.3703 -2.1331 -2.1331 -1.0064 -1.0063 -0.6096 -0.6095 -0.4121 -0.3921 -0.3367 -0.2594 -0.2519 -0.2513 -0.2495 -0.2448 -0.2425 -0.1680 -0.1000 -0.0739 -0.0604 -0.0588 -0.0546 -0.0528 5.5272 5.5278 6.1994 6.2066 6.3469 6.3812 6.3976 6.4093 6.4120 6.4444 6.5549 6.5729 6.6091 6.6627 6.7615 6.8299 6.9921 7.1328 7.1438 7.1497 7.1692 7.1731 7.1941 7.2291 7.3052 7.3217 7.3332 7.3533 7.5433 7.6643 7.6753 7.7279 7.7851 7.8955 7.9654 8.0036 8.3612 8.4058 8.4223 8.5476 8.7481 8.7489 8.7674 8.8172 8.8824 8.8862 9.1236 9.1587 9.2758 9.2875 9.4124 9.4212 9.7102 9.7115 9.8210 9.8327 9.9081 9.9092 9.9194 9.9316 9.9722 9.9976 10.0154 10.0233 10.3596 10.3705 10.5541 10.6095 10.6538 10.6803 10.6923 10.7984 10.8076 10.8108 10.8212 10.8352 11.0018 11.0169 11.0476 11.0496 11.4431 11.4504 11.4605 11.4643 12.2672 12.3067 12.3327 12.4130 12.4251 12.4705 12.5006 12.5009 13.0136 13.2674 13.3126 13.5119 13.5196 13.6531 13.6535 13.7611 13.7822 13.7833 13.8990 14.0939 14.8741 14.9010 14.9214 14.9418 15.0099 15.0113 15.0148 15.0160 15.4244 15.4648 15.4971 15.5046 15.5235 15.5525 15.5960 15.6258 15.7477 15.7655 15.7883 15.8037 15.8925 15.9394 15.9684 15.9832 15.9842 16.0541 16.1792 16.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 15790 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2194 -55.2194 -55.2194 -55.2194 -55.2093 -55.2093 -55.2093 -55.2093 -55.0952 -55.0952 -55.0952 -55.0952 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1435 -28.1435 -28.1429 -28.1429 -28.1114 -28.1114 -28.1108 -28.1107 -27.9987 -27.9987 -27.9986 -27.9986 -19.5589 -19.5589 -19.5500 -19.5499 -19.5327 -19.5327 -19.5252 -19.5252 -19.4734 -19.4734 -19.4710 -19.4709 -19.4275 -19.4275 -19.4255 -19.4255 -19.3694 -19.3694 -19.3684 -19.3684 -19.2231 -19.2231 -19.2217 -19.2217 -2.2678 -2.2677 -1.7619 -1.7618 -1.1902 -1.1894 -0.5167 -0.5148 -0.4347 -0.4331 -0.4099 -0.4090 -0.3451 -0.3404 -0.3181 -0.3053 -0.2508 -0.2437 -0.2006 -0.1832 -0.1711 -0.1706 -0.1288 -0.1243 5.4480 5.4532 6.0242 6.0466 6.3330 6.3398 6.5167 6.5183 6.5613 6.5814 6.6033 6.6077 6.6225 6.6661 6.8111 6.8225 6.8688 6.8893 7.0892 7.0894 7.2186 7.2529 7.3882 7.4490 7.4745 7.5264 7.6790 7.7421 7.8195 7.8473 8.0062 8.0137 8.0792 8.0891 8.1821 8.2105 8.3253 8.3659 8.4586 8.5138 8.5839 8.5939 8.8417 8.9579 9.1139 9.1691 9.2023 9.2238 9.2302 9.2446 9.2809 9.3263 9.3633 9.3882 9.4949 9.5317 9.7135 9.7287 9.9329 9.9527 9.9858 9.9927 10.0542 10.0813 10.1408 10.1736 10.1874 10.2148 10.3330 10.3401 10.5612 10.5864 10.8630 10.9004 10.9386 10.9736 10.9976 11.0262 11.0688 11.0792 11.3214 11.3335 11.6608 11.6850 12.0450 12.0537 12.1403 12.1557 12.4386 12.4450 12.5840 12.5983 12.7128 12.7233 13.0956 13.0971 13.4297 13.4885 13.6440 13.6578 13.7196 13.7581 13.7844 13.7974 14.9905 14.9955 15.2627 15.2724 15.3068 15.3115 15.4291 15.4311 15.5020 15.5164 15.6038 15.6048 15.6398 15.6402 15.7477 15.7672 15.9141 15.9204 15.9523 16.0188 16.0448 16.0631 16.1530 16.1813 16.3122 16.3543 16.3890 16.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1595 ( 15794 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2194 -55.2194 -55.2194 -55.2194 -55.2093 -55.2093 -55.2093 -55.2093 -55.0952 -55.0952 -55.0952 -55.0952 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1434 -28.1433 -28.1430 -28.1430 -28.1113 -28.1112 -28.1109 -28.1108 -27.9987 -27.9987 -27.9987 -27.9986 -19.5589 -19.5589 -19.5500 -19.5499 -19.5327 -19.5326 -19.5252 -19.5252 -19.4733 -19.4731 -19.4712 -19.4710 -19.4275 -19.4275 -19.4255 -19.4255 -19.3694 -19.3694 -19.3684 -19.3684 -19.2231 -19.2231 -19.2217 -19.2217 -2.1841 -2.1841 -1.9578 -1.9577 -0.9321 -0.9313 -0.5785 -0.5728 -0.5129 -0.5088 -0.4232 -0.3934 -0.3750 -0.3709 -0.2996 -0.2856 -0.2808 -0.2389 -0.2137 -0.1899 -0.1648 -0.1480 -0.1315 -0.1241 5.7059 5.7106 6.0781 6.0992 6.2736 6.2922 6.4065 6.4187 6.4545 6.4632 6.5793 6.5982 6.6703 6.6761 6.6846 6.6946 6.8654 6.8765 6.9145 6.9275 7.0962 7.1552 7.2505 7.3017 7.5171 7.5677 7.7464 7.8020 7.9404 7.9861 8.0025 8.0630 8.1687 8.1840 8.3297 8.3478 8.4109 8.4563 8.6093 8.6501 8.7858 8.8271 8.8623 8.8916 8.9540 8.9769 9.1031 9.1232 9.1503 9.1712 9.2629 9.2838 9.3262 9.3717 9.6612 9.6779 9.7446 9.7990 9.8739 9.8887 9.9838 10.0102 10.0403 10.0469 10.1383 10.1466 10.2387 10.2444 10.2747 10.3220 10.4552 10.5031 10.8084 10.8638 10.9306 10.9784 11.0379 11.0629 11.0972 11.1312 11.3314 11.3754 11.5050 11.5491 12.0366 12.0600 12.1901 12.2405 12.3372 12.4214 12.5167 12.5758 12.7386 12.9177 13.0988 13.1922 13.2545 13.3829 13.5334 13.6047 13.7326 13.7446 13.8395 13.8721 15.1679 15.1865 15.3075 15.3272 15.3638 15.4008 15.4479 15.4622 15.5082 15.5218 15.5495 15.5716 15.6155 15.6339 15.7526 15.7760 15.8328 15.8503 15.9533 15.9744 16.0136 16.0529 16.1283 16.1483 16.2196 16.2572 16.3806 16.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.3748 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 15824 PWs) bands (ev): 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8.1391 8.1455 8.1540 8.5416 8.5577 8.5713 8.5854 8.6507 8.6756 8.8300 8.8454 8.8933 8.8979 8.9688 8.9941 9.1953 9.2034 9.2681 9.2831 9.3047 9.3160 9.5808 9.6121 9.6816 9.6976 9.7058 9.7171 9.7900 9.8232 10.0639 10.0701 10.0843 10.0921 10.3410 10.3609 10.4097 10.4668 10.5745 10.6125 10.6551 10.6612 10.8726 10.8816 10.9832 10.9913 11.2964 11.3381 11.3634 11.3801 11.4730 11.4781 11.6375 11.6450 11.9589 11.9590 12.0644 12.0651 12.2300 12.2327 12.6414 12.6556 13.0622 13.0651 13.2015 13.2387 13.4970 13.5501 13.5732 13.5747 14.1277 14.1409 14.8414 14.8493 15.1345 15.1349 15.1943 15.2078 15.5199 15.5210 15.7193 15.7197 15.7655 15.7717 15.9522 15.9533 15.9930 16.0034 16.0658 16.0667 16.1012 16.1108 16.1689 16.1702 16.2474 16.2578 16.3020 16.3258 16.3829 16.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2316 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1595 ( 15817 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2168 -55.2168 -55.2168 -55.2168 -55.2116 -55.2116 -55.2116 -55.2116 -55.0954 -55.0954 -55.0954 -55.0954 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1349 -28.1349 -28.1342 -28.1342 -28.1150 -28.1150 -28.1143 -28.1142 -28.0040 -28.0040 -28.0039 -28.0039 -19.5715 -19.5715 -19.5660 -19.5660 -19.5206 -19.5205 -19.5189 -19.5188 -19.4656 -19.4655 -19.4628 -19.4627 -19.3975 -19.3975 -19.3891 -19.3891 -19.3507 -19.3507 -19.3484 -19.3484 -19.2817 -19.2817 -19.2769 -19.2769 -1.6856 -1.6847 -1.4963 -1.4951 -1.0148 -1.0070 -0.8810 -0.8650 -0.7054 -0.6967 -0.5151 -0.5118 -0.4954 -0.4865 -0.4419 -0.4356 -0.3843 -0.3824 -0.2904 -0.2889 -0.2645 -0.2595 -0.2558 -0.2520 5.7873 5.7932 5.9098 5.9209 6.1918 6.1987 6.4387 6.4637 6.5242 6.5594 6.6464 6.6825 6.8691 6.8988 6.9165 6.9406 7.0835 7.1422 7.1918 7.2236 7.3471 7.3578 7.4518 7.4825 7.6229 7.6487 7.8555 7.8818 7.9912 7.9947 8.1485 8.1810 8.2202 8.2565 8.2756 8.2978 8.4480 8.4671 8.5529 8.5657 8.7145 8.7206 8.8574 8.8856 8.9576 8.9634 9.0008 9.0119 9.0974 9.1184 9.2463 9.2791 9.3294 9.3480 9.4835 9.5070 9.6349 9.6582 9.7183 9.7459 9.8399 9.8980 10.0944 10.1495 10.1568 10.2142 10.2626 10.2865 10.4248 10.4685 10.5186 10.5331 10.7088 10.7473 10.8800 10.9126 10.9359 10.9727 11.1237 11.1522 11.3708 11.4332 11.4766 11.5435 11.5799 11.6188 11.8674 11.8903 12.1031 12.1177 12.2262 12.2940 12.7984 12.8816 13.0380 13.0495 13.1805 13.2109 13.3281 13.3609 13.7165 13.7445 13.9590 13.9768 14.8624 14.9976 15.0161 15.1544 15.3472 15.3757 15.4591 15.4976 15.5261 15.5395 15.7670 15.7895 15.9411 15.9599 15.9890 16.0028 16.0615 16.0662 16.0947 16.1245 16.1915 16.2131 16.2788 16.3090 16.3253 16.3432 16.4403 16.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5850 0.1311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 15777 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2175 -55.2175 -55.2175 -55.2175 -55.2110 -55.2110 -55.2110 -55.2110 -55.0954 -55.0954 -55.0954 -55.0954 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1366 -28.1366 -28.1360 -28.1360 -28.1142 -28.1142 -28.1136 -28.1136 -28.0029 -28.0029 -28.0029 -28.0029 -19.5533 -19.5531 -19.5525 -19.5523 -19.5372 -19.5369 -19.5362 -19.5359 -19.4683 -19.4683 -19.4671 -19.4670 -19.4000 -19.3999 -19.3995 -19.3993 -19.3527 -19.3526 -19.3526 -19.3525 -19.2652 -19.2651 -19.2651 -19.2651 -1.9154 -1.9150 -1.4564 -1.4564 -1.0369 -1.0336 -0.6917 -0.6856 -0.6693 -0.6679 -0.5401 -0.5334 -0.5060 -0.4956 -0.3873 -0.3827 -0.3812 -0.3665 -0.3509 -0.3480 -0.2198 -0.2145 -0.1958 -0.1946 5.8177 5.8327 6.0491 6.0760 6.1937 6.2030 6.3848 6.3943 6.4318 6.4340 6.6265 6.6913 6.6930 6.7454 6.8942 6.9533 6.9659 7.0327 7.0545 7.0827 7.4057 7.4146 7.4974 7.5082 7.5480 7.6078 7.8911 7.8998 7.9616 7.9722 8.0990 8.1144 8.2309 8.2330 8.3297 8.3464 8.5681 8.6020 8.6408 8.6455 8.6650 8.6694 8.6796 8.7157 8.9118 8.9363 9.0959 9.1346 9.1372 9.1644 9.3521 9.3579 9.5288 9.5395 9.5507 9.6370 9.6423 9.6947 9.7881 9.8289 9.8407 9.8493 9.8666 9.9006 10.0457 10.0646 10.1098 10.1437 10.4370 10.4428 10.5434 10.5484 10.6747 10.6956 11.0086 11.0385 11.0915 11.0936 11.1132 11.1354 11.3194 11.3521 11.4859 11.5202 11.6738 11.6839 12.0086 12.0272 12.1784 12.2048 12.2848 12.3087 12.5862 12.6063 13.0351 13.0506 13.2246 13.2381 13.4896 13.5467 13.6374 13.6944 13.9008 13.9844 14.9088 14.9152 15.1961 15.2065 15.4419 15.4607 15.5095 15.5118 15.5842 15.5875 15.8344 15.8577 15.8887 15.9389 15.9444 15.9871 16.0065 16.0147 16.1151 16.1429 16.2171 16.2549 16.2825 16.3094 16.4459 16.4588 16.4872 16.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0522 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1595 ( 15794 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2175 -55.2175 -55.2175 -55.2175 -55.2110 -55.2110 -55.2110 -55.2110 -55.0954 -55.0954 -55.0954 -55.0954 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1365 -28.1364 -28.1362 -28.1361 -28.1141 -28.1140 -28.1138 -28.1137 -28.0029 -28.0029 -28.0029 -28.0029 -19.5532 -19.5531 -19.5525 -19.5524 -19.5371 -19.5370 -19.5361 -19.5360 -19.4681 -19.4679 -19.4675 -19.4672 -19.3999 -19.3998 -19.3996 -19.3994 -19.3527 -19.3526 -19.3525 -19.3525 -19.2652 -19.2651 -19.2651 -19.2651 -1.8409 -1.8407 -1.6385 -1.6382 -0.8209 -0.8125 -0.6837 -0.6744 -0.6570 -0.6344 -0.5833 -0.5825 -0.5415 -0.5257 -0.5007 -0.4982 -0.3402 -0.3392 -0.2826 -0.2780 -0.2567 -0.2524 -0.2163 -0.2153 5.9717 5.9864 6.0965 6.1134 6.2572 6.2677 6.2959 6.3075 6.3184 6.3312 6.5457 6.5654 6.7873 6.7975 6.9384 6.9441 6.9845 7.0206 7.0480 7.0778 7.1532 7.2071 7.3488 7.4228 7.6379 7.6826 7.8600 7.8712 7.9878 8.0187 8.1495 8.1825 8.3045 8.3067 8.4034 8.4231 8.4785 8.5455 8.6990 8.7090 8.7610 8.7798 8.8550 8.8634 8.8919 8.9093 8.9522 8.9863 9.1107 9.1411 9.3248 9.3496 9.4476 9.4690 9.5561 9.5996 9.6622 9.6753 9.7922 9.8355 9.9213 9.9434 10.0321 10.0484 10.0702 10.0984 10.1280 10.1612 10.3289 10.3739 10.4785 10.5038 10.6568 10.7182 10.8357 10.9402 11.0629 11.1031 11.1104 11.1543 11.3424 11.3745 11.4972 11.5128 11.7463 11.7991 11.8282 11.9524 12.1051 12.1678 12.2396 12.2757 12.7499 12.8464 13.0125 13.0673 13.1904 13.2547 13.3976 13.4542 13.6730 13.7088 13.8122 13.8323 15.0476 15.0492 15.2632 15.2925 15.4592 15.4688 15.5335 15.5675 15.5981 15.6598 15.6935 15.7300 15.7989 15.8098 15.8673 15.8769 16.0420 16.0532 16.1458 16.1610 16.2972 16.3220 16.3452 16.3742 16.4244 16.4273 16.4735 16.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.4062 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 15830 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2154 -55.2154 -55.2154 -55.2154 -55.2130 -55.2130 -55.2130 -55.2130 -55.0955 -55.0955 -55.0955 -55.0955 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1292 -28.1292 -28.1286 -28.1286 -28.1192 -28.1192 -28.1186 -28.1185 -28.0055 -28.0055 -28.0055 -28.0055 -19.5558 -19.5558 -19.5547 -19.5547 -19.5206 -19.5205 -19.5190 -19.5189 -19.4792 -19.4791 -19.4786 -19.4786 -19.3916 -19.3915 -19.3910 -19.3909 -19.3368 -19.3368 -19.3367 -19.3367 -19.2932 -19.2932 -19.2931 -19.2930 -1.3774 -1.3721 -1.2772 -1.2690 -0.9892 -0.9799 -0.9572 -0.9527 -0.8200 -0.8191 -0.6818 -0.6773 -0.6334 -0.6328 -0.5976 -0.5954 -0.4285 -0.4268 -0.3265 -0.3217 -0.2477 -0.2430 -0.2351 -0.2349 5.9719 5.9769 6.1882 6.1921 6.2055 6.2180 6.3596 6.3613 6.6520 6.6808 6.7462 6.7567 6.8011 6.8263 6.8498 6.8739 7.0314 7.0323 7.1293 7.1298 7.4326 7.4508 7.4820 7.4897 7.5653 7.6126 7.6507 7.7032 7.7650 7.7999 8.1006 8.1127 8.1850 8.1871 8.4851 8.5085 8.5406 8.5630 8.6548 8.6576 8.6932 8.7279 8.8196 8.8243 8.9596 8.9866 9.0793 9.0872 9.0969 9.1099 9.1354 9.1412 9.2499 9.2519 9.4764 9.4821 9.7418 9.7796 9.9336 9.9670 9.9723 10.0116 10.0500 10.0735 10.2580 10.2822 10.3459 10.3985 10.4202 10.4615 10.6211 10.6501 10.7835 10.8007 10.8367 10.9015 11.0314 11.0530 11.1492 11.1527 11.3349 11.3862 11.4363 11.4635 11.6410 11.6457 11.7378 11.7471 11.8793 11.8811 11.9490 11.9670 12.7374 12.7408 12.7580 12.7773 13.3057 13.3167 13.5077 13.5136 13.5433 13.5493 13.9092 13.9263 15.1063 15.1098 15.2673 15.2745 15.3756 15.3832 15.4775 15.4844 15.7538 15.7645 15.7751 15.7895 15.8470 15.8524 15.8756 15.9060 15.9781 16.0127 16.0528 16.0865 16.1627 16.1692 16.1848 16.2436 16.2557 16.2846 16.3376 16.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1595 ( 15782 PWs) bands (ev): -65.9571 -65.9571 -65.9571 -65.9571 -55.2154 -55.2154 -55.2154 -55.2154 -55.2130 -55.2130 -55.2130 -55.2130 -55.0955 -55.0955 -55.0955 -55.0955 -36.5838 -36.5838 -36.5838 -36.5838 -32.7422 -32.7422 -32.7422 -32.7422 -32.6418 -32.6418 -32.6418 -32.6418 -28.1291 -28.1290 -28.1288 -28.1287 -28.1190 -28.1190 -28.1187 -28.1187 -28.0055 -28.0055 -28.0055 -28.0055 -19.5556 -19.5556 -19.5549 -19.5549 -19.5203 -19.5202 -19.5193 -19.5192 -19.4790 -19.4790 -19.4788 -19.4787 -19.3916 -19.3915 -19.3910 -19.3909 -19.3368 -19.3368 -19.3367 -19.3367 -19.2932 -19.2932 -19.2930 -19.2930 -1.3313 -1.3187 -1.2672 -1.2443 -1.1004 -1.0763 -1.0634 -1.0508 -0.7515 -0.7495 -0.6677 -0.6656 -0.5572 -0.5541 -0.5369 -0.5355 -0.3837 -0.3790 -0.3661 -0.3592 -0.3052 -0.3031 -0.2674 -0.2648 6.0130 6.0167 6.1059 6.1129 6.2978 6.3080 6.3905 6.4147 6.5050 6.5235 6.6153 6.6375 6.9569 6.9651 6.9997 7.0108 7.1114 7.1188 7.1585 7.1657 7.2297 7.2547 7.3177 7.3438 7.6083 7.6374 7.7221 7.7451 7.9641 7.9869 8.1101 8.1307 8.1543 8.1722 8.2390 8.2816 8.4322 8.4469 8.4983 8.5051 8.6888 8.7058 8.7909 8.8043 8.9788 8.9920 9.2124 9.2195 9.2507 9.2535 9.2781 9.2893 9.3343 9.3394 9.5203 9.5669 9.7560 9.7940 9.9172 9.9277 9.9837 10.0277 10.0567 10.1049 10.2437 10.2940 10.3395 10.3789 10.4084 10.4544 10.5446 10.5685 10.7090 10.7407 10.8177 10.9082 10.9948 11.0253 11.1074 11.1260 11.3621 11.4027 11.4325 11.5097 11.5537 11.6319 11.6509 11.7455 11.8673 11.8834 11.9962 12.0284 12.7480 12.7745 12.8048 12.8149 13.3258 13.3462 13.4242 13.4326 13.6019 13.6343 13.7626 13.8065 15.1334 15.2236 15.2438 15.3389 15.4054 15.4526 15.4841 15.5002 15.6313 15.6571 15.7209 15.7381 15.7931 15.8055 15.8254 15.8472 15.8596 15.9202 15.9980 16.0658 16.0860 16.1243 16.1608 16.1914 16.3497 16.3542 16.4712 16.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1852 ev ! total energy = -1549.25266848 Ry Harris-Foulkes estimate = -1549.25266848 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -473.43219264 Ry hartree contribution = 320.21189225 Ry xc contribution = -366.71233449 Ry ewald contribution = -1029.31955577 Ry smearing contrib. (-TS) = -0.00047783 Ry convergence has been achieved in 12 iterations Writing output data file Ta3RhS6.save init_run : 12.21s CPU 8.50s WALL ( 1 calls) electrons : 384.44s CPU 294.11s WALL ( 1 calls) Called by init_run: wfcinit : 9.41s CPU 6.68s WALL ( 1 calls) potinit : 0.26s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 287.66s CPU 241.70s WALL ( 12 calls) sum_band : 80.54s CPU 42.89s WALL ( 12 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.44s CPU 0.22s WALL ( 13 calls) newd : 15.92s CPU 9.23s WALL ( 13 calls) mix_rho : 0.45s CPU 0.24s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.52s CPU 0.82s WALL ( 250 calls) cegterg : 265.51s CPU 230.24s WALL ( 120 calls) Called by sum_band: sum_band:bec : 10.32s CPU 5.26s WALL ( 120 calls) addusdens : 8.64s CPU 5.72s WALL ( 12 calls) Called by *egterg: h_psi : 151.91s CPU 115.67s WALL ( 594 calls) s_psi : 23.60s CPU 23.52s WALL ( 594 calls) g_psi : 0.26s CPU 0.31s WALL ( 464 calls) cdiaghg : 60.47s CPU 61.38s WALL ( 584 calls) cegterg:over : 12.66s CPU 12.64s WALL ( 464 calls) cegterg:upda : 10.11s CPU 10.14s WALL ( 464 calls) cegterg:last : 4.04s CPU 4.03s WALL ( 120 calls) cdiaghg:chol : 4.04s CPU 4.15s WALL ( 584 calls) cdiaghg:inve : 3.19s CPU 3.16s WALL ( 584 calls) cdiaghg:para : 5.93s CPU 6.07s WALL ( 1168 calls) Called by h_psi: h_psi:vloc : 112.96s CPU 76.81s WALL ( 594 calls) h_psi:vnl : 38.03s CPU 38.11s WALL ( 594 calls) add_vuspsi : 19.57s CPU 19.76s WALL ( 594 calls) General routines calbec : 37.84s CPU 28.21s WALL ( 714 calls) fft : 1.20s CPU 0.65s WALL ( 387 calls) ffts : 0.23s CPU 0.12s WALL ( 100 calls) fftw : 141.36s CPU 89.71s WALL ( 340756 calls) interpolate : 0.44s CPU 0.23s WALL ( 100 calls) Parallel routines fft_scatter : 44.21s CPU 31.96s WALL ( 341243 calls) PWSCF : 6m44.96s CPU 5m13.49s WALL This run was terminated on: 18:36:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=