Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:50:59 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 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 79 79 21 3681 3681 522 Max 80 80 22 3685 3685 526 Sum 5697 5697 1551 265133 265133 37705 bravais-lattice index = 14 lattice parameter (alat) = 20.0916 a.u. unit-cell volume = 2742.5692 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 20.091567 celldm(2)= 0.554176 celldm(3)= 0.634406 celldm(4)= 0.273623 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.554176 0.000000 ) a(3) = ( 0.000000 0.173588 0.610195 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.804481 -0.513339 ) b(3) = ( 0.000000 0.000000 1.638821 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) P 5.00 30.97380 P( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2770880 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2770880 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.5462738), wk = 0.0555556 k( 3) = ( 0.0000000 0.4511202 -0.1283347), wk = 0.0555556 k( 4) = ( 0.0000000 0.4511202 0.4179390), wk = 0.0555556 k( 5) = ( 0.0000000 0.4511202 -0.6746085), wk = 0.0555556 k( 6) = ( 0.0000000 -0.9022403 0.2566695), wk = 0.0277778 k( 7) = ( 0.0000000 -0.9022403 0.8029432), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.5462738), wk = 0.1111111 k( 10) = ( 0.3333333 0.4511202 -0.1283347), wk = 0.1111111 k( 11) = ( 0.3333333 0.4511202 0.4179390), wk = 0.1111111 k( 12) = ( 0.3333333 0.4511202 -0.6746085), wk = 0.1111111 k( 13) = ( 0.3333333 -0.9022403 0.2566695), wk = 0.0555556 k( 14) = ( 0.3333333 -0.9022403 0.8029432), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 265133 G-vectors FFT dimensions: ( 120, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.46 Mb ( 948, 170) NL pseudopotentials 4.92 Mb ( 474, 680) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.03 Mb ( 3682) G-vector shells 0.03 Mb ( 3641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.84 Mb ( 948, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 3.53 Mb ( 680, 2, 170) Arrays for rho mixing 1.88 Mb ( 15360, 8) Initial potential from superposition of free atoms starting charge 141.99535, renormalised to 142.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 15.9 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 51.4 secs total energy = -811.14236466 Ry Harris-Foulkes estimate = -819.98058261 Ry estimated scf accuracy < 10.35442726 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 4.1 total cpu time spent up to now is 96.8 secs total energy = -792.86944830 Ry Harris-Foulkes estimate = -856.72037552 Ry estimated scf accuracy < 436.54182344 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 143.0 secs total energy = -813.13116357 Ry Harris-Foulkes estimate = -829.14476587 Ry estimated scf accuracy < 74.95666911 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 3.0 total cpu time spent up to now is 174.1 secs total energy = -818.81624711 Ry Harris-Foulkes estimate = -819.06917259 Ry estimated scf accuracy < 0.77761392 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 3.9 total cpu time spent up to now is 206.2 secs total energy = -818.91482664 Ry Harris-Foulkes estimate = -818.94983840 Ry estimated scf accuracy < 0.23809635 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.1 total cpu time spent up to now is 232.2 secs total energy = -818.89707518 Ry Harris-Foulkes estimate = -818.92866959 Ry estimated scf accuracy < 0.11819029 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 7.2 total cpu time spent up to now is 266.6 secs total energy = -818.90539170 Ry Harris-Foulkes estimate = -818.90918116 Ry estimated scf accuracy < 0.02387721 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 7.7 total cpu time spent up to now is 297.9 secs total energy = -818.90538232 Ry Harris-Foulkes estimate = -818.90669991 Ry estimated scf accuracy < 0.00868653 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 4.5 total cpu time spent up to now is 325.6 secs total energy = -818.90520177 Ry Harris-Foulkes estimate = -818.90586028 Ry estimated scf accuracy < 0.00297898 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 7.4 total cpu time spent up to now is 360.0 secs total energy = -818.90550772 Ry Harris-Foulkes estimate = -818.90556331 Ry estimated scf accuracy < 0.00016991 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.2 total cpu time spent up to now is 390.3 secs total energy = -818.90554601 Ry Harris-Foulkes estimate = -818.90554970 Ry estimated scf accuracy < 0.00000728 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 3.1 total cpu time spent up to now is 422.7 secs total energy = -818.90554847 Ry Harris-Foulkes estimate = -818.90554965 Ry estimated scf accuracy < 0.00000263 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.8 total cpu time spent up to now is 452.9 secs total energy = -818.90554903 Ry Harris-Foulkes estimate = -818.90554914 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 480.3 secs total energy = -818.90554908 Ry Harris-Foulkes estimate = -818.90554910 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.6 total cpu time spent up to now is 510.3 secs total energy = -818.90554909 Ry Harris-Foulkes estimate = -818.90554909 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 2.4 total cpu time spent up to now is 535.5 secs total energy = -818.90554909 Ry Harris-Foulkes estimate = -818.90554910 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 561.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33137 PWs) bands (ev): -65.0266 -65.0266 -65.0262 -65.0262 -37.0887 -37.0887 -37.0814 -37.0814 -36.1508 -36.1508 -36.1420 -36.1420 -36.0584 -36.0584 -36.0512 -36.0512 -9.8990 -9.8990 -9.6945 -9.6945 -8.5869 -8.5869 -8.4570 -8.4570 -7.2695 -7.2695 -6.7866 -6.7866 -6.7245 -6.7245 -6.6960 -6.6960 -6.5299 -6.5299 -6.4233 -6.4233 -6.3560 -6.3560 -6.3253 -6.3253 -3.9603 -3.9603 -3.3814 -3.3814 -1.8474 -1.8474 -1.7327 -1.7327 -0.3372 -0.3372 -0.0893 -0.0893 0.3297 0.3297 0.3849 0.3849 0.3894 0.3894 0.6708 0.6708 0.7449 0.7449 0.8844 0.8844 1.0648 1.0648 1.8426 1.8426 2.1145 2.1145 2.3318 2.3318 2.6925 2.6925 2.7259 2.7259 2.7743 2.7743 2.8514 2.8514 2.9179 2.9179 2.9798 2.9798 2.9935 2.9935 3.1359 3.1359 3.2408 3.2408 3.2774 3.2774 3.3957 3.3957 3.3997 3.3997 3.5598 3.5598 3.6950 3.6950 3.8073 3.8073 3.8136 3.8136 3.9396 3.9396 4.0881 4.0881 4.1325 4.1325 4.1875 4.1875 4.3015 4.3015 4.4070 4.4070 4.4326 4.4326 4.4665 4.4665 4.5059 4.5059 4.7059 4.7059 5.1269 5.1269 5.3506 5.3506 5.5067 5.5067 5.6506 5.6506 5.8562 5.8562 6.0129 6.0129 6.1875 6.1875 6.2542 6.2542 6.3129 6.3129 6.5755 6.5755 6.6351 6.6351 6.7772 6.7772 7.9735 7.9735 8.1221 8.1221 8.3206 8.3206 8.4238 8.4238 8.8653 8.8653 9.1464 9.1464 9.3358 9.3358 9.5604 9.5604 9.7026 9.7026 9.9741 9.9741 9.9902 9.9902 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 0.1404 0.1404 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5463 ( 33154 PWs) bands (ev): -65.0269 -65.0269 -65.0264 -65.0264 -37.0887 -37.0887 -37.0814 -37.0814 -36.1508 -36.1508 -36.1421 -36.1421 -36.0584 -36.0584 -36.0512 -36.0512 -9.8389 -9.8389 -9.6451 -9.6451 -8.7006 -8.7006 -8.5465 -8.5465 -7.1928 -7.1928 -6.7617 -6.7617 -6.7615 -6.7615 -6.7200 -6.7200 -6.5399 -6.5399 -6.4825 -6.4825 -6.3495 -6.3495 -6.3304 -6.3304 -3.7870 -3.7870 -3.2697 -3.2697 -1.9927 -1.9927 -1.7503 -1.7503 -0.1505 -0.1505 0.0273 0.0273 0.3017 0.3017 0.3361 0.3361 0.4006 0.4006 0.8299 0.8299 0.9254 0.9254 0.9469 0.9469 1.0922 1.0922 1.6336 1.6336 2.1555 2.1555 2.3834 2.3834 2.4812 2.4812 2.6192 2.6192 2.7482 2.7482 2.8175 2.8175 2.9362 2.9362 3.0047 3.0047 3.0384 3.0384 3.1068 3.1068 3.1644 3.1644 3.2190 3.2190 3.3004 3.3004 3.4048 3.4048 3.4414 3.4414 3.5515 3.5515 3.6342 3.6342 3.7724 3.7724 3.7850 3.7850 3.9216 3.9216 4.0806 4.0806 4.1136 4.1136 4.3163 4.3163 4.3812 4.3812 4.4346 4.4346 4.4648 4.4648 4.6178 4.6178 4.9028 4.9028 5.2092 5.2092 5.3418 5.3418 5.4812 5.4812 5.5619 5.5619 5.8246 5.8246 5.8605 5.8605 6.2931 6.2931 6.3125 6.3125 6.3960 6.3960 6.6325 6.6325 6.7292 6.7292 6.8098 6.8098 8.0282 8.0282 8.0731 8.0731 8.2402 8.2402 8.2579 8.2579 9.0404 9.0404 9.2664 9.2664 9.2822 9.2822 9.5445 9.5445 9.7074 9.7074 9.7914 9.7914 10.1068 10.1068 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511-0.1283 ( 33114 PWs) bands (ev): -65.0261 -65.0261 -65.0260 -65.0260 -37.0876 -37.0876 -37.0824 -37.0824 -36.1496 -36.1496 -36.1434 -36.1434 -36.0572 -36.0572 -36.0521 -36.0521 -9.8157 -9.8157 -9.6627 -9.6627 -8.5376 -8.5376 -8.4415 -8.4415 -7.2333 -7.2333 -7.0387 -7.0387 -6.8200 -6.8200 -6.7537 -6.7537 -6.6108 -6.6108 -6.4706 -6.4706 -6.4188 -6.4188 -6.3808 -6.3808 -3.6864 -3.6864 -3.2339 -3.2339 -1.8220 -1.8220 -1.6941 -1.6941 -0.1808 -0.1808 0.1362 0.1362 0.2991 0.2991 0.3952 0.3952 0.5838 0.5838 0.6289 0.6289 0.8899 0.8899 1.1422 1.1422 1.1646 1.1646 1.5011 1.5011 2.2445 2.2445 2.4526 2.4526 2.5302 2.5302 2.6202 2.6202 2.7097 2.7097 2.7698 2.7698 2.9198 2.9198 3.0281 3.0281 3.0583 3.0583 3.1257 3.1257 3.2004 3.2004 3.2329 3.2329 3.3263 3.3263 3.4314 3.4314 3.5395 3.5395 3.6186 3.6186 3.7142 3.7142 3.7752 3.7752 3.8051 3.8051 4.0022 4.0022 4.0616 4.0616 4.1361 4.1361 4.1637 4.1637 4.2827 4.2827 4.4034 4.4034 4.4932 4.4932 4.6811 4.6811 4.7115 4.7115 5.0932 5.0932 5.3122 5.3122 5.5065 5.5065 5.6385 5.6385 5.7951 5.7951 5.9394 5.9394 6.0219 6.0219 6.0854 6.0854 6.4739 6.4739 6.6380 6.6380 6.7028 6.7028 6.7852 6.7852 7.8820 7.8820 8.1142 8.1142 8.2038 8.2038 8.3152 8.3152 8.6759 8.6759 9.3186 9.3186 9.4738 9.4738 9.5368 9.5368 9.6833 9.6833 9.8101 9.8101 9.8197 9.8197 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 0.9965 0.9965 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511 0.4179 ( 33173 PWs) bands (ev): -65.0269 -65.0269 -65.0268 -65.0268 -37.0877 -37.0877 -37.0825 -37.0825 -36.1497 -36.1497 -36.1435 -36.1435 -36.0573 -36.0573 -36.0522 -36.0522 -9.7744 -9.7744 -9.6230 -9.6230 -8.6147 -8.6147 -8.5131 -8.5131 -7.1930 -7.1930 -6.9953 -6.9953 -6.8325 -6.8325 -6.7649 -6.7649 -6.5714 -6.5714 -6.5402 -6.5402 -6.4574 -6.4574 -6.3846 -6.3846 -3.6203 -3.6203 -3.1697 -3.1697 -1.8176 -1.8176 -1.6577 -1.6577 -0.0682 -0.0682 0.1552 0.1552 0.2945 0.2945 0.3487 0.3487 0.5354 0.5354 0.6134 0.6134 0.9668 0.9668 1.1486 1.1486 1.2269 1.2269 1.4349 1.4349 2.4072 2.4072 2.5139 2.5139 2.6265 2.6265 2.6707 2.6707 2.7234 2.7234 2.8213 2.8213 2.8310 2.8310 2.9112 2.9112 2.9680 2.9680 3.0911 3.0911 3.1516 3.1516 3.1733 3.1733 3.2313 3.2313 3.3631 3.3631 3.4772 3.4772 3.5501 3.5501 3.6428 3.6428 3.6764 3.6764 3.8253 3.8253 3.9127 3.9127 3.9393 3.9393 4.0795 4.0795 4.2540 4.2540 4.2673 4.2673 4.4029 4.4029 4.4399 4.4399 4.7610 4.7610 4.8519 4.8519 5.0941 5.0941 5.2533 5.2533 5.5615 5.5615 5.5765 5.5765 5.8840 5.8840 6.0092 6.0092 6.0693 6.0693 6.0916 6.0916 6.4223 6.4223 6.6893 6.6893 6.7330 6.7330 6.8188 6.8188 7.9502 7.9502 8.1383 8.1383 8.1956 8.1956 8.4197 8.4197 8.8837 8.8837 9.2685 9.2685 9.3030 9.3030 9.5780 9.5780 9.5987 9.5987 9.7202 9.7202 9.7773 9.7773 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511-0.6746 ( 33162 PWs) bands (ev): -65.0269 -65.0269 -65.0264 -65.0264 -37.0876 -37.0876 -37.0825 -37.0825 -36.1496 -36.1496 -36.1434 -36.1434 -36.0573 -36.0573 -36.0523 -36.0523 -9.7539 -9.7539 -9.6173 -9.6173 -8.6523 -8.6523 -8.5229 -8.5229 -7.1722 -7.1722 -7.0258 -7.0258 -6.8283 -6.8283 -6.7506 -6.7506 -6.6399 -6.6399 -6.5423 -6.5423 -6.4193 -6.4193 -6.3629 -6.3629 -3.5104 -3.5104 -3.1546 -3.1546 -1.9575 -1.9575 -1.6698 -1.6698 -0.0026 -0.0026 0.1548 0.1548 0.3123 0.3123 0.4414 0.4414 0.5683 0.5683 0.7662 0.7662 1.0552 1.0552 1.0919 1.0919 1.2021 1.2021 1.3212 1.3212 2.2859 2.2859 2.4622 2.4622 2.5403 2.5403 2.6380 2.6380 2.6628 2.6628 2.7226 2.7226 2.8229 2.8229 2.8817 2.8817 3.0211 3.0211 3.1104 3.1104 3.1472 3.1472 3.2464 3.2464 3.2903 3.2903 3.4266 3.4266 3.4897 3.4897 3.5772 3.5772 3.6565 3.6565 3.6871 3.6871 3.7990 3.7990 3.8351 3.8351 3.9488 3.9488 4.0237 4.0237 4.1049 4.1049 4.2360 4.2360 4.2988 4.2988 4.4070 4.4070 4.8857 4.8857 4.9583 4.9583 5.1769 5.1769 5.3354 5.3354 5.5284 5.5284 5.5937 5.5937 5.6462 5.6462 5.8212 5.8212 6.0099 6.0099 6.1479 6.1479 6.4711 6.4711 6.7260 6.7260 6.7442 6.7442 6.8831 6.8831 7.9914 7.9914 8.0346 8.0346 8.2478 8.2478 8.3064 8.3064 8.8649 8.8649 9.1444 9.1444 9.3655 9.3655 9.5166 9.5166 9.8200 9.8200 9.9448 9.9448 10.0678 10.0678 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9022 0.2567 ( 33108 PWs) bands (ev): -65.0260 -65.0260 -65.0260 -65.0260 -37.0850 -37.0850 -37.0850 -37.0850 -36.1465 -36.1465 -36.1465 -36.1465 -36.0546 -36.0546 -36.0546 -36.0546 -9.6764 -9.6764 -9.6764 -9.6764 -8.4555 -8.4555 -8.4555 -8.4555 -7.2542 -7.2542 -7.2542 -7.2542 -6.8445 -6.8445 -6.8445 -6.8445 -6.6199 -6.6199 -6.6199 -6.6199 -6.4361 -6.4361 -6.4361 -6.4361 -3.2829 -3.2829 -3.2829 -3.2829 -1.7359 -1.7359 -1.7359 -1.7359 0.0963 0.0963 0.0963 0.0963 0.4909 0.4909 0.4909 0.4909 0.6939 0.6939 0.6939 0.6939 1.0626 1.0626 1.0626 1.0626 1.6427 1.6427 1.6427 1.6427 2.2883 2.2883 2.2883 2.2883 2.5610 2.5610 2.5610 2.5610 2.6839 2.6839 2.6839 2.6839 2.7817 2.7817 2.7817 2.7817 2.8561 2.8561 2.8561 2.8561 3.0958 3.0958 3.0958 3.0958 3.3427 3.3427 3.3427 3.3427 3.5852 3.5852 3.5852 3.5852 3.6561 3.6561 3.6561 3.6561 3.8763 3.8763 3.8763 3.8763 4.0031 4.0031 4.0031 4.0031 4.1120 4.1120 4.1120 4.1120 4.5064 4.5064 4.5064 4.5064 4.8381 4.8381 4.8381 4.8381 5.2600 5.2600 5.2600 5.2600 5.6119 5.6119 5.6119 5.6119 5.7572 5.7572 5.7572 5.7572 5.9633 5.9633 5.9633 5.9633 6.5743 6.5743 6.5743 6.5743 6.7664 6.7664 6.7664 6.7664 8.0750 8.0750 8.0750 8.0750 8.1367 8.1367 8.1367 8.1367 8.8158 8.8158 8.8158 8.8158 9.4083 9.4083 9.4083 9.4083 9.8570 9.8570 9.8570 9.8570 10.2504 10.2504 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 0.1517 0.1517 0.1517 0.1517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9022 0.8029 ( 33158 PWs) bands (ev): -65.0268 -65.0268 -65.0264 -65.0264 -37.0851 -37.0851 -37.0850 -37.0850 -36.1467 -36.1467 -36.1466 -36.1466 -36.0547 -36.0547 -36.0546 -36.0546 -9.6446 -9.6446 -9.6323 -9.6323 -8.5356 -8.5356 -8.5129 -8.5129 -7.2140 -7.2140 -7.2139 -7.2139 -6.8646 -6.8646 -6.8511 -6.8511 -6.6506 -6.6506 -6.5691 -6.5691 -6.5293 -6.5293 -6.4302 -6.4302 -3.2637 -3.2637 -3.1908 -3.1908 -1.7357 -1.7357 -1.6432 -1.6432 0.1400 0.1400 0.1415 0.1415 0.3537 0.3537 0.4686 0.4686 0.6693 0.6693 0.6972 0.6972 1.0404 1.0404 1.2501 1.2501 1.5569 1.5569 1.6040 1.6040 2.3772 2.3772 2.4060 2.4060 2.4941 2.4941 2.5937 2.5937 2.6692 2.6692 2.6939 2.6939 2.7733 2.7733 2.7988 2.7988 2.8819 2.8819 2.9269 2.9269 2.9747 2.9747 3.1317 3.1317 3.2268 3.2268 3.2924 3.2924 3.4321 3.4321 3.5164 3.5164 3.6822 3.6822 3.7296 3.7296 3.8283 3.8283 3.8820 3.8820 3.9650 3.9650 3.9854 3.9854 4.0743 4.0743 4.1562 4.1562 4.3669 4.3669 4.5948 4.5948 4.7571 4.7571 4.8556 4.8556 5.2497 5.2497 5.3328 5.3328 5.5030 5.5030 5.5339 5.5339 5.7749 5.7749 5.8303 5.8303 5.9847 5.9847 6.1978 6.1978 6.4642 6.4642 6.5250 6.5250 6.8130 6.8130 6.8422 6.8422 8.0714 8.0714 8.0958 8.0958 8.2514 8.2514 8.3145 8.3145 8.9898 8.9898 9.0540 9.0540 9.2571 9.2571 9.2964 9.2964 9.6957 9.6957 9.7689 9.7689 10.0204 10.0204 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 0.9983 0.9983 0.8704 0.8704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 33133 PWs) bands (ev): -65.0265 -65.0265 -65.0262 -65.0262 -37.0887 -37.0887 -37.0813 -37.0813 -36.1509 -36.1509 -36.1420 -36.1420 -36.0584 -36.0584 -36.0511 -36.0511 -9.8756 -9.8756 -9.7243 -9.7243 -8.5727 -8.5727 -8.4740 -8.4740 -7.1876 -7.1876 -6.7958 -6.7958 -6.7842 -6.7842 -6.6869 -6.6869 -6.5150 -6.5150 -6.4612 -6.4612 -6.3801 -6.3801 -6.3152 -6.3152 -3.8250 -3.8250 -3.4948 -3.4948 -1.8236 -1.8236 -1.7602 -1.7602 -0.2666 -0.2666 -0.1387 -0.1387 0.3508 0.3508 0.3567 0.3567 0.4158 0.4158 0.5341 0.5341 0.6303 0.6303 0.9579 0.9579 1.1301 1.1301 1.7507 1.7507 2.1549 2.1549 2.5267 2.5267 2.6129 2.6129 2.7129 2.7129 2.7319 2.7319 2.9047 2.9047 3.0030 3.0030 3.1063 3.1063 3.1539 3.1539 3.2358 3.2358 3.3174 3.3174 3.4226 3.4226 3.4301 3.4301 3.4994 3.4994 3.5571 3.5571 3.5954 3.5954 3.6909 3.6909 3.7213 3.7213 3.7785 3.7785 3.8695 3.8695 3.9353 3.9353 4.2718 4.2718 4.3352 4.3352 4.3650 4.3650 4.4130 4.4130 4.4348 4.4348 4.5758 4.5758 4.7630 4.7630 4.8315 4.8315 5.4311 5.4311 5.4329 5.4329 5.6813 5.6813 5.8871 5.8871 5.9396 5.9396 6.1902 6.1902 6.2781 6.2781 6.2903 6.2903 6.5879 6.5879 6.6657 6.6657 6.7669 6.7669 7.9461 7.9461 8.0292 8.0292 8.3030 8.3030 8.3266 8.3266 9.1613 9.1613 9.4582 9.4582 9.5493 9.5493 9.5839 9.5839 9.7280 9.7280 9.8430 9.8430 9.9855 9.9855 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 0.0619 0.0619 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.5463 ( 33115 PWs) bands (ev): -65.0264 -65.0264 -65.0259 -65.0259 -37.0886 -37.0886 -37.0814 -37.0814 -36.1508 -36.1508 -36.1420 -36.1420 -36.0583 -36.0583 -36.0511 -36.0511 -9.8196 -9.8196 -9.6693 -9.6693 -8.6771 -8.6771 -8.5756 -8.5756 -7.1330 -7.1330 -6.7684 -6.7684 -6.7598 -6.7598 -6.7329 -6.7329 -6.5158 -6.5158 -6.4776 -6.4776 -6.4075 -6.4075 -6.3509 -6.3509 -3.6921 -3.6921 -3.3531 -3.3531 -1.9323 -1.9323 -1.8042 -1.8042 -0.0945 -0.0945 0.0018 0.0018 0.2863 0.2863 0.3892 0.3892 0.4654 0.4654 0.6868 0.6868 0.7385 0.7385 0.9325 0.9325 1.0604 1.0604 1.6750 1.6750 2.2757 2.2757 2.4813 2.4813 2.5173 2.5173 2.6571 2.6571 2.8160 2.8160 2.8489 2.8489 2.9044 2.9044 2.9770 2.9770 3.1115 3.1115 3.1823 3.1823 3.2679 3.2679 3.3368 3.3368 3.3830 3.3830 3.4735 3.4735 3.5206 3.5206 3.5665 3.5665 3.6394 3.6394 3.6726 3.6726 3.7322 3.7322 3.8310 3.8310 3.8906 3.8906 4.1180 4.1180 4.1559 4.1559 4.3009 4.3009 4.3575 4.3575 4.4162 4.4162 4.6141 4.6141 4.8002 4.8002 4.9820 4.9820 5.2620 5.2620 5.6509 5.6509 5.6955 5.6955 5.7679 5.7679 5.9491 5.9491 6.2467 6.2467 6.3068 6.3068 6.4010 6.4010 6.6310 6.6310 6.7332 6.7332 6.8442 6.8442 7.9711 7.9711 8.0185 8.0185 8.1638 8.1638 8.2560 8.2560 9.2137 9.2137 9.2559 9.2559 9.5379 9.5379 9.6631 9.6631 9.7735 9.7735 9.7976 9.7976 10.0269 10.0269 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511-0.1283 ( 33146 PWs) bands (ev): -65.0267 -65.0267 -65.0261 -65.0261 -37.0876 -37.0876 -37.0825 -37.0825 -36.1496 -36.1496 -36.1435 -36.1435 -36.0573 -36.0573 -36.0522 -36.0522 -9.7974 -9.7974 -9.6842 -9.6842 -8.5268 -8.5268 -8.4538 -8.4538 -7.2059 -7.2059 -7.0491 -7.0491 -6.8111 -6.8111 -6.7680 -6.7680 -6.5852 -6.5852 -6.4836 -6.4836 -6.4497 -6.4497 -6.3753 -6.3753 -3.5938 -3.5938 -3.3297 -3.3297 -1.8011 -1.8011 -1.7242 -1.7242 -0.1337 -0.1337 0.1010 0.1010 0.1657 0.1657 0.4188 0.4188 0.5683 0.5683 0.7048 0.7048 0.8109 0.8109 1.1155 1.1155 1.3424 1.3424 1.5844 1.5844 2.2257 2.2257 2.4276 2.4276 2.5505 2.5505 2.6853 2.6853 2.7416 2.7416 2.8653 2.8653 2.9219 2.9219 2.9911 2.9911 3.0544 3.0544 3.1397 3.1397 3.2212 3.2212 3.2937 3.2937 3.3746 3.3746 3.4497 3.4497 3.4894 3.4894 3.5944 3.5944 3.6343 3.6343 3.7103 3.7103 3.7740 3.7740 3.8521 3.8521 4.0169 4.0169 4.0632 4.0632 4.1824 4.1824 4.3071 4.3071 4.3505 4.3505 4.5885 4.5885 4.6292 4.6292 4.7500 4.7500 4.9604 4.9604 5.3159 5.3159 5.5337 5.5337 5.6241 5.6241 5.7033 5.7033 5.9328 5.9328 6.0447 6.0447 6.1191 6.1191 6.5184 6.5184 6.6549 6.6549 6.7013 6.7013 6.7847 6.7847 7.8840 7.8840 8.0487 8.0487 8.2150 8.2150 8.2968 8.2968 8.9170 8.9170 9.3882 9.3882 9.4682 9.4682 9.6567 9.6567 9.7941 9.7941 9.8928 9.8929 9.9641 9.9642 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 0.9158 0.9158 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511 0.4179 ( 33165 PWs) bands (ev): -65.0270 -65.0270 -65.0265 -65.0265 -37.0876 -37.0876 -37.0825 -37.0825 -36.1497 -36.1497 -36.1435 -36.1435 -36.0573 -36.0573 -36.0522 -36.0522 -9.7572 -9.7572 -9.6431 -9.6431 -8.6010 -8.6010 -8.5289 -8.5289 -7.1636 -7.1636 -7.0067 -7.0067 -6.8196 -6.8196 -6.7784 -6.7784 -6.5696 -6.5696 -6.5591 -6.5591 -6.4417 -6.4417 -6.3991 -6.3991 -3.5351 -3.5351 -3.2622 -3.2622 -1.7868 -1.7868 -1.7019 -1.7019 -0.0283 -0.0283 0.1144 0.1144 0.2114 0.2114 0.3125 0.3125 0.5187 0.5187 0.7232 0.7232 0.9720 0.9720 1.0917 1.0917 1.3190 1.3190 1.5860 1.5860 2.3606 2.3606 2.5931 2.5931 2.6244 2.6244 2.6850 2.6850 2.7368 2.7368 2.8266 2.8266 2.8633 2.8633 2.9182 2.9182 2.9491 2.9491 3.0423 3.0423 3.1166 3.1166 3.1560 3.1560 3.2740 3.2740 3.4151 3.4151 3.4469 3.4469 3.5455 3.5455 3.6120 3.6120 3.6848 3.6848 3.7424 3.7424 3.8920 3.8920 3.9951 3.9951 4.0296 4.0296 4.1341 4.1341 4.1806 4.1806 4.2861 4.2861 4.6031 4.6031 4.7449 4.7449 4.8212 4.8212 5.0781 5.0781 5.2415 5.2415 5.6107 5.6107 5.6722 5.6722 5.8056 5.8056 5.8993 5.8993 6.0888 6.0888 6.1370 6.1370 6.4501 6.4501 6.7038 6.7038 6.7193 6.7193 6.8305 6.8305 7.9273 7.9273 8.1102 8.1102 8.1841 8.1841 8.3890 8.3890 8.9744 8.9744 9.3411 9.3411 9.4315 9.4315 9.5129 9.5129 9.6023 9.6023 9.7587 9.7587 9.9171 9.9171 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511-0.6746 ( 33123 PWs) bands (ev): -65.0265 -65.0265 -65.0260 -65.0260 -37.0876 -37.0876 -37.0824 -37.0824 -36.1496 -36.1496 -36.1434 -36.1434 -36.0572 -36.0572 -36.0521 -36.0521 -9.7410 -9.7410 -9.6320 -9.6320 -8.6302 -8.6302 -8.5492 -8.5492 -7.1711 -7.1711 -7.0339 -7.0339 -6.8082 -6.8082 -6.7596 -6.7596 -6.5747 -6.5747 -6.5364 -6.5364 -6.4325 -6.4325 -6.4198 -6.4198 -3.4777 -3.4777 -3.1997 -3.1997 -1.8932 -1.8932 -1.7373 -1.7373 0.0306 0.0306 0.1543 0.1543 0.2340 0.2340 0.4315 0.4315 0.6218 0.6218 0.7651 0.7651 0.9213 0.9213 1.0038 1.0038 1.2868 1.2868 1.5558 1.5558 2.3352 2.3352 2.4371 2.4371 2.5028 2.5028 2.6249 2.6249 2.7245 2.7245 2.8175 2.8175 2.8662 2.8662 2.9343 2.9343 2.9701 2.9701 3.0746 3.0746 3.1685 3.1685 3.2279 3.2279 3.3180 3.3180 3.4047 3.4047 3.4528 3.4528 3.5650 3.5650 3.6166 3.6166 3.6941 3.6941 3.7920 3.7920 3.8449 3.8449 3.9268 3.9268 4.0086 4.0086 4.1265 4.1265 4.1628 4.1628 4.2622 4.2622 4.5113 4.5113 4.7389 4.7389 4.7855 4.7855 5.0663 5.0663 5.3635 5.3635 5.4609 5.4609 5.6245 5.6245 5.7212 5.7212 5.9093 5.9093 6.0169 6.0169 6.1101 6.1101 6.4966 6.4966 6.7310 6.7310 6.7494 6.7494 6.8951 6.8951 7.9739 7.9739 8.0589 8.0589 8.1772 8.1772 8.2861 8.2861 8.9628 8.9628 9.3420 9.3420 9.4934 9.4934 9.6725 9.6725 9.8511 9.8511 9.9516 9.9516 10.0634 10.0634 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 0.9819 0.9819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.9022 0.2567 ( 33130 PWs) bands (ev): -65.0262 -65.0262 -65.0262 -65.0262 -37.0850 -37.0850 -37.0850 -37.0850 -36.1465 -36.1465 -36.1465 -36.1465 -36.0547 -36.0547 -36.0547 -36.0547 -9.6759 -9.6759 -9.6759 -9.6759 -8.4553 -8.4553 -8.4553 -8.4553 -7.2795 -7.2795 -7.2795 -7.2795 -6.8213 -6.8213 -6.8211 -6.8211 -6.5862 -6.5862 -6.5856 -6.5856 -6.4637 -6.4637 -6.4633 -6.4633 -3.2950 -3.2950 -3.2950 -3.2950 -1.7437 -1.7437 -1.7436 -1.7436 0.0162 0.0162 0.0163 0.0163 0.6158 0.6158 0.6165 0.6165 0.6917 0.6917 0.6933 0.6933 1.0657 1.0657 1.0666 1.0666 1.7323 1.7323 1.7336 1.7336 2.2056 2.2056 2.2063 2.2063 2.5023 2.5023 2.5213 2.5213 2.6960 2.6960 2.7005 2.7005 2.7706 2.7706 2.7740 2.7740 2.9437 2.9437 2.9577 2.9577 3.1885 3.1885 3.2068 3.2068 3.3482 3.3482 3.3521 3.3521 3.3864 3.3864 3.4048 3.4048 3.6159 3.6159 3.6887 3.6887 3.8240 3.8240 3.8829 3.8829 3.9835 3.9835 3.9852 3.9852 4.1546 4.1546 4.1774 4.1774 4.4401 4.4401 4.4412 4.4412 4.8050 4.8050 4.8113 4.8113 5.2274 5.2274 5.2481 5.2481 5.4968 5.4968 5.5121 5.5121 5.7359 5.7359 5.7468 5.7468 6.0923 6.0923 6.0966 6.0966 6.5960 6.5960 6.5981 6.5981 6.7506 6.7506 6.7552 6.7552 8.0883 8.0883 8.0895 8.0895 8.1333 8.1333 8.1360 8.1360 9.0299 9.0299 9.0304 9.0304 9.5498 9.5498 9.5501 9.5501 9.8781 9.8781 9.8834 9.8834 10.0909 10.0909 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 0.0350 0.0350 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.9022 0.8029 ( 33165 PWs) bands (ev): -65.0268 -65.0268 -65.0265 -65.0265 -37.0851 -37.0851 -37.0851 -37.0851 -36.1467 -36.1467 -36.1466 -36.1466 -36.0547 -36.0547 -36.0546 -36.0546 -9.6411 -9.6411 -9.6348 -9.6348 -8.5298 -8.5298 -8.5185 -8.5185 -7.2405 -7.2405 -7.2322 -7.2322 -6.8439 -6.8439 -6.8344 -6.8344 -6.6469 -6.6469 -6.5787 -6.5787 -6.4972 -6.4972 -6.4369 -6.4369 -3.2699 -3.2699 -3.2155 -3.2155 -1.7425 -1.7425 -1.6604 -1.6604 0.0678 0.0678 0.0745 0.0745 0.4377 0.4377 0.5102 0.5102 0.6920 0.6920 0.7544 0.7544 1.1446 1.1446 1.2679 1.2679 1.6127 1.6127 1.6569 1.6569 2.2803 2.2803 2.3172 2.3172 2.5384 2.5384 2.5814 2.5814 2.6319 2.6319 2.7081 2.7081 2.7472 2.7472 2.7796 2.7796 2.8589 2.8589 2.9108 2.9108 3.0937 3.0937 3.1821 3.1821 3.2539 3.2539 3.3174 3.3174 3.4344 3.4344 3.5059 3.5059 3.5243 3.5243 3.6841 3.6841 3.7696 3.7696 3.8234 3.8234 3.9119 3.9119 4.0062 4.0062 4.0639 4.0639 4.1767 4.1767 4.5073 4.5073 4.5448 4.5448 4.6328 4.6328 4.8015 4.8015 5.2055 5.2055 5.3696 5.3696 5.5372 5.5372 5.6864 5.6864 5.7148 5.7148 5.7860 5.7860 6.0310 6.0310 6.1313 6.1313 6.4760 6.4760 6.5662 6.5662 6.8056 6.8056 6.8248 6.8248 8.0721 8.0721 8.1136 8.1136 8.2482 8.2482 8.3511 8.3511 9.1117 9.1117 9.2097 9.2097 9.2772 9.2772 9.3178 9.3178 9.7300 9.7300 9.8085 9.8085 9.9417 9.9417 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 0.9959 0.9959 0.2454 0.2454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5509 ev ! total energy = -818.90554909 Ry Harris-Foulkes estimate = -818.90554909 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -421.89130624 Ry hartree contribution = 277.83512572 Ry xc contribution = -163.03593095 Ry ewald contribution = -511.81303616 Ry smearing contrib. (-TS) = -0.00040147 Ry convergence has been achieved in 17 iterations Writing output data file CrAgxPS3x2.save init_run : 17.05s CPU 11.77s WALL ( 1 calls) electrons : 719.30s CPU 545.50s WALL ( 1 calls) Called by init_run: wfcinit : 14.27s CPU 9.92s WALL ( 1 calls) potinit : 0.28s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 555.42s CPU 459.80s WALL ( 17 calls) sum_band : 145.84s CPU 75.44s WALL ( 17 calls) v_of_rho : 1.04s CPU 0.55s WALL ( 18 calls) v_h : 0.13s CPU 0.07s WALL ( 18 calls) v_xc : 0.92s CPU 0.48s WALL ( 18 calls) newd : 16.83s CPU 9.36s WALL ( 18 calls) mix_rho : 0.83s CPU 0.44s WALL ( 17 calls) Called by c_bands: init_us_2 : 3.29s CPU 1.73s WALL ( 490 calls) cegterg : 511.20s CPU 437.04s WALL ( 238 calls) Called by sum_band: sum_band:bec : 17.54s CPU 8.88s WALL ( 238 calls) addusdens : 5.58s CPU 3.43s WALL ( 17 calls) Called by *egterg: h_psi : 356.42s CPU 281.14s WALL ( 1178 calls) s_psi : 33.60s CPU 33.58s WALL ( 1178 calls) g_psi : 0.45s CPU 0.42s WALL ( 926 calls) cdiaghg : 74.96s CPU 75.15s WALL ( 1164 calls) cegterg:over : 20.89s CPU 20.91s WALL ( 926 calls) cegterg:upda : 16.05s CPU 16.06s WALL ( 926 calls) cegterg:last : 5.80s CPU 5.78s WALL ( 238 calls) cdiaghg:chol : 3.16s CPU 3.15s WALL ( 1164 calls) cdiaghg:inve : 2.53s CPU 2.56s WALL ( 1164 calls) cdiaghg:para : 5.50s CPU 5.65s WALL ( 2328 calls) Called by h_psi: h_psi:vloc : 295.45s CPU 220.31s WALL ( 1178 calls) h_psi:vnl : 59.20s CPU 59.49s WALL ( 1178 calls) add_vuspsi : 29.44s CPU 29.78s WALL ( 1178 calls) General routines calbec : 60.13s CPU 45.20s WALL ( 1416 calls) fft : 2.17s CPU 1.13s WALL ( 338 calls) fftw : 365.34s CPU 252.84s WALL ( 517016 calls) Parallel routines fft_scatter : 252.12s CPU 190.81s WALL ( 517354 calls) PWSCF : 12m34.92s CPU 9m40.34s WALL This run was terminated on: 13: 0:39 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=