Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:10:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 25 7 2793 1355 199 Max 42 26 9 2803 1388 205 Sum 2953 1831 517 201599 98555 14627 bravais-lattice index = 14 lattice parameter (alat) = 7.2906 a.u. unit-cell volume = 2880.5844 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 258.0000 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)= 7.290563 celldm(2)= 2.705029 celldm(3)= 2.748056 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.705029 0.000000 ) a(3) = ( 0.000000 0.000000 2.748056 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.369682 -0.000000 ) b(3) = ( 0.000000 0.000000 0.363894 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.3525143 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3740280 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.3525143 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3740280 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.3525143 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3740280 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.3525143 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3740280 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1212979), wk = 0.0444444 k( 3) = ( 0.0000000 0.1232273 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1232273 0.1212979), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1212979), wk = 0.0888889 k( 7) = ( 0.2000000 0.1232273 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1232273 0.1212979), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1212979), wk = 0.0888889 k( 11) = ( 0.4000000 0.1232273 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1232273 0.1212979), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 201599 G-vectors FFT dimensions: ( 40, 108, 108) Smooth grid: 98555 G-vectors FFT dimensions: ( 30, 80, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 370, 192) NL pseudopotentials 1.92 Mb ( 185, 680) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2801) G-vector shells 0.01 Mb ( 1421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 370, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.98 Mb ( 680, 2, 192) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 159.96706, renormalised to 160.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 61.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs total energy = -921.80369293 Ry Harris-Foulkes estimate = -922.61420572 Ry estimated scf accuracy < 1.22571178 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.7 secs total energy = -922.05561934 Ry Harris-Foulkes estimate = -922.56031380 Ry estimated scf accuracy < 0.98999871 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.8 secs total energy = -922.28143293 Ry Harris-Foulkes estimate = -922.29029595 Ry estimated scf accuracy < 0.02265329 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 8.3 total cpu time spent up to now is 91.9 secs total energy = -922.28961502 Ry Harris-Foulkes estimate = -922.29460243 Ry estimated scf accuracy < 0.01154957 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-06, avg # of iterations = 2.4 total cpu time spent up to now is 105.7 secs total energy = -922.29154714 Ry Harris-Foulkes estimate = -922.29179720 Ry estimated scf accuracy < 0.00043380 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 5.3 total cpu time spent up to now is 125.4 secs total energy = -922.29170301 Ry Harris-Foulkes estimate = -922.29183425 Ry estimated scf accuracy < 0.00030682 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.6 total cpu time spent up to now is 138.7 secs total energy = -922.29176706 Ry Harris-Foulkes estimate = -922.29177313 Ry estimated scf accuracy < 0.00001367 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 3.0 total cpu time spent up to now is 153.0 secs total energy = -922.29177076 Ry Harris-Foulkes estimate = -922.29177143 Ry estimated scf accuracy < 0.00000152 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-10, avg # of iterations = 2.8 total cpu time spent up to now is 166.9 secs total energy = -922.29177114 Ry Harris-Foulkes estimate = -922.29177116 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 3.2 total cpu time spent up to now is 182.5 secs total energy = -922.29177118 Ry Harris-Foulkes estimate = -922.29177119 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 195.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12313 PWs) bands (ev): -33.0921 -33.0921 -33.0919 -33.0919 -33.0906 -33.0906 -33.0906 -33.0906 -32.8006 -32.8006 -32.8005 -32.8005 -32.7984 -32.7984 -32.7982 -32.7982 -14.0756 -14.0756 -14.0700 -14.0700 -14.0654 -14.0654 -14.0600 -14.0600 -13.8536 -13.8536 -13.8455 -13.8455 -13.8315 -13.8315 -13.8181 -13.8181 -12.6977 -12.6977 -12.6861 -12.6861 -12.6848 -12.6848 -12.6652 -12.6652 -12.6023 -12.6023 -12.5844 -12.5844 -12.5777 -12.5777 -12.5752 -12.5752 -12.4680 -12.4680 -12.4497 -12.4497 -12.4326 -12.4326 -12.4023 -12.4023 -12.3782 -12.3782 -12.3733 -12.3733 -12.3692 -12.3692 -12.3637 -12.3637 -3.8285 -3.8285 -3.2776 -3.2776 -2.9988 -2.9988 -2.9494 -2.9494 -2.8931 -2.8931 -2.6150 -2.6150 -2.6082 -2.6082 -2.4927 -2.4927 -2.2098 -2.2098 -2.0975 -2.0975 -2.0618 -2.0618 -1.9720 -1.9720 4.6175 4.6175 4.6307 4.6307 4.6992 4.6992 4.9494 4.9494 5.2868 5.2868 5.6329 5.6329 5.6872 5.6872 5.7248 5.7248 5.7763 5.7763 5.8071 5.8071 5.9898 5.9898 6.1694 6.1694 6.5266 6.5266 6.5415 6.5415 6.6491 6.6491 6.6843 6.6843 6.8677 6.8677 6.9467 6.9467 7.0051 7.0051 7.0416 7.0416 7.0931 7.0931 7.0966 7.0966 7.1277 7.1277 7.3049 7.3049 7.6623 7.6623 7.6644 7.6644 7.7251 7.7251 7.7406 7.7406 8.1363 8.1363 8.1799 8.1799 8.2765 8.2765 8.4050 8.4050 8.4915 8.4915 8.6937 8.6937 8.8481 8.8481 8.9758 8.9758 9.7568 9.7568 10.9686 10.9686 11.1001 11.1001 11.1571 11.1571 11.4275 11.4275 11.4915 11.4915 12.0153 12.0153 12.0475 12.0475 12.1556 12.1556 12.2362 12.2362 12.3544 12.3544 12.4812 12.4812 12.6772 12.6773 12.7265 12.7265 12.7520 12.7520 12.8206 12.8206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1213 ( 12320 PWs) bands (ev): -33.0920 -33.0920 -33.0919 -33.0919 -33.0906 -33.0906 -33.0906 -33.0906 -32.8006 -32.8006 -32.8005 -32.8005 -32.7983 -32.7983 -32.7982 -32.7982 -14.0752 -14.0752 -14.0725 -14.0725 -14.0631 -14.0631 -14.0603 -14.0603 -13.8516 -13.8516 -13.8476 -13.8476 -13.8280 -13.8280 -13.8214 -13.8214 -12.6984 -12.6984 -12.6924 -12.6924 -12.6769 -12.6769 -12.6673 -12.6673 -12.5973 -12.5973 -12.5878 -12.5878 -12.5777 -12.5777 -12.5765 -12.5765 -12.4627 -12.4627 -12.4536 -12.4536 -12.4249 -12.4249 -12.4100 -12.4100 -12.3776 -12.3776 -12.3754 -12.3754 -12.3672 -12.3672 -12.3648 -12.3648 -3.7254 -3.7254 -3.4613 -3.4613 -3.0746 -3.0746 -2.9638 -2.9638 -2.7037 -2.7037 -2.6602 -2.6602 -2.5052 -2.5052 -2.5004 -2.5004 -2.2330 -2.2330 -2.1884 -2.1884 -2.0102 -2.0102 -1.9784 -1.9784 4.6118 4.6118 4.6312 4.6312 4.7410 4.7410 4.8616 4.8616 5.3991 5.3991 5.5162 5.5162 5.6830 5.6830 5.7414 5.7414 5.8765 5.8765 6.0359 6.0359 6.1247 6.1247 6.1659 6.1659 6.2527 6.2527 6.4191 6.4191 6.5686 6.5686 6.6331 6.6331 6.6619 6.6619 6.8539 6.8539 6.9639 6.9639 7.0224 7.0224 7.0819 7.0819 7.1059 7.1059 7.2043 7.2043 7.5183 7.5183 7.6449 7.6449 7.8412 7.8412 7.8614 7.8614 7.9479 7.9479 8.0057 8.0057 8.0801 8.0801 8.4444 8.4444 8.4889 8.4889 8.5208 8.5208 8.6194 8.6194 8.6699 8.6699 8.7487 8.7487 9.9989 9.9989 10.5264 10.5264 11.1524 11.1524 11.1817 11.1817 11.5156 11.5156 11.8427 11.8427 11.9017 11.9017 12.0629 12.0629 12.0754 12.0754 12.3418 12.3418 12.3612 12.3612 12.4774 12.4774 12.5326 12.5326 12.5662 12.5662 12.6887 12.6888 12.7250 12.7256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232-0.0000 ( 12324 PWs) bands (ev): -33.0921 -33.0921 -33.0919 -33.0919 -33.0906 -33.0906 -33.0906 -33.0906 -32.8006 -32.8006 -32.8005 -32.8005 -32.7983 -32.7983 -32.7982 -32.7982 -14.0743 -14.0743 -14.0717 -14.0717 -14.0640 -14.0640 -14.0614 -14.0614 -13.8509 -13.8509 -13.8464 -13.8464 -13.8291 -13.8291 -13.8220 -13.8220 -12.6958 -12.6958 -12.6910 -12.6910 -12.6786 -12.6786 -12.6700 -12.6700 -12.5977 -12.5977 -12.5885 -12.5885 -12.5780 -12.5780 -12.5765 -12.5765 -12.4595 -12.4595 -12.4509 -12.4509 -12.4262 -12.4262 -12.4103 -12.4103 -12.3786 -12.3786 -12.3762 -12.3762 -12.3679 -12.3679 -12.3647 -12.3647 -3.7219 -3.7219 -3.4523 -3.4523 -3.0247 -3.0247 -2.9915 -2.9915 -2.8209 -2.8209 -2.7546 -2.7546 -2.4283 -2.4283 -2.3702 -2.3702 -2.1689 -2.1689 -2.1239 -2.1239 -2.0987 -2.0987 -2.0471 -2.0471 4.4561 4.4561 4.5575 4.5575 5.0602 5.0602 5.0724 5.0724 5.2337 5.2337 5.2911 5.2911 5.6865 5.6865 5.7269 5.7269 5.8238 5.8238 6.0553 6.0553 6.1627 6.1627 6.2691 6.2691 6.3078 6.3078 6.3244 6.3244 6.5307 6.5307 6.5697 6.5697 6.6490 6.6490 6.8289 6.8289 7.0552 7.0552 7.1224 7.1224 7.1253 7.1253 7.2355 7.2355 7.3285 7.3285 7.4836 7.4836 7.5937 7.5937 7.6454 7.6454 7.8208 7.8208 7.9787 7.9787 8.0176 8.0176 8.0554 8.0554 8.4210 8.4210 8.5022 8.5022 8.5095 8.5095 8.6061 8.6061 8.6620 8.6620 8.7087 8.7087 10.0435 10.0435 10.6257 10.6257 11.0050 11.0050 11.0517 11.0517 11.5494 11.5494 11.7764 11.7764 12.0749 12.0749 12.0884 12.0884 12.2539 12.2539 12.3524 12.3524 12.4219 12.4219 12.4930 12.4930 12.5694 12.5694 12.7561 12.7561 12.7991 12.7991 12.8518 12.8518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232 0.1213 ( 12321 PWs) bands (ev): -33.0920 -33.0920 -33.0919 -33.0919 -33.0906 -33.0906 -33.0906 -33.0906 -32.8006 -32.8006 -32.8005 -32.8005 -32.7983 -32.7983 -32.7982 -32.7982 -14.0745 -14.0745 -14.0732 -14.0732 -14.0625 -14.0625 -14.0612 -14.0612 -13.8491 -13.8491 -13.8466 -13.8466 -13.8282 -13.8282 -13.8244 -13.8244 -12.6970 -12.6970 -12.6940 -12.6940 -12.6752 -12.6752 -12.6706 -12.6706 -12.5927 -12.5927 -12.5862 -12.5862 -12.5810 -12.5810 -12.5787 -12.5787 -12.4564 -12.4564 -12.4518 -12.4518 -12.4241 -12.4241 -12.4161 -12.4161 -12.3781 -12.3781 -12.3769 -12.3769 -12.3667 -12.3667 -12.3651 -12.3651 -3.6289 -3.6289 -3.4435 -3.4435 -3.2413 -3.2413 -3.1151 -3.1151 -2.6558 -2.6558 -2.6228 -2.6228 -2.4071 -2.4071 -2.3829 -2.3829 -2.1986 -2.1986 -2.1805 -2.1805 -2.0728 -2.0728 -2.0535 -2.0535 4.5361 4.5361 4.6309 4.6309 4.7780 4.7780 4.8674 4.8674 5.3677 5.3677 5.5261 5.5261 5.5823 5.5823 5.8176 5.8176 6.0879 6.0879 6.0934 6.0934 6.1236 6.1236 6.1556 6.1556 6.3390 6.3390 6.4688 6.4688 6.5089 6.5089 6.5166 6.5166 6.5455 6.5455 6.8534 6.8534 7.0160 7.0160 7.0790 7.0790 7.1171 7.1171 7.1276 7.1276 7.1824 7.1824 7.4354 7.4354 7.5127 7.5127 7.7356 7.7356 7.7789 7.7789 7.9404 7.9404 7.9754 7.9754 8.0776 8.0776 8.4712 8.4712 8.5402 8.5402 8.5793 8.5793 8.6013 8.6013 8.6811 8.6811 8.9012 8.9012 10.2154 10.2154 10.6266 10.6266 10.7035 10.7035 10.9530 10.9530 11.6603 11.6603 11.7083 11.7083 12.1074 12.1074 12.1637 12.1637 12.2235 12.2235 12.3919 12.3919 12.4419 12.4419 12.4887 12.4887 12.5571 12.5571 12.5913 12.5913 12.6939 12.6939 12.7773 12.7773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.0000-0.0000 ( 12309 PWs) bands (ev): -33.0887 -33.0887 -33.0885 -33.0885 -33.0875 -33.0875 -33.0874 -33.0874 -32.7968 -32.7968 -32.7968 -32.7968 -32.7950 -32.7950 -32.7949 -32.7949 -14.0849 -14.0849 -14.0807 -14.0807 -14.0758 -14.0758 -14.0722 -14.0722 -13.8661 -13.8661 -13.8598 -13.8598 -13.8449 -13.8449 -13.8356 -13.8356 -12.6917 -12.6917 -12.6810 -12.6810 -12.6721 -12.6721 -12.6594 -12.6594 -12.6348 -12.6348 -12.6283 -12.6283 -12.6206 -12.6206 -12.6154 -12.6154 -12.4700 -12.4700 -12.4598 -12.4598 -12.4263 -12.4263 -12.4237 -12.4237 -12.4199 -12.4199 -12.4104 -12.4104 -12.4032 -12.4032 -12.3877 -12.3877 -3.5592 -3.5592 -3.1582 -3.1582 -2.9086 -2.9086 -2.8180 -2.8180 -2.7789 -2.7789 -2.6498 -2.6498 -2.5951 -2.5951 -2.4173 -2.4173 -2.1647 -2.1647 -2.1172 -2.1172 -2.0550 -2.0550 -2.0135 -2.0135 4.6470 4.6470 4.8385 4.8385 5.0254 5.0254 5.0624 5.0624 5.2447 5.2447 5.3498 5.3498 5.4327 5.4327 5.7487 5.7487 5.7932 5.7932 5.8364 5.8364 5.8718 5.8718 5.9270 5.9270 6.1357 6.1357 6.1570 6.1570 6.2696 6.2696 6.2990 6.2990 6.5760 6.5760 6.7136 6.7136 6.7518 6.7518 6.7921 6.7921 6.9218 6.9218 7.0236 7.0236 7.1818 7.1818 7.3610 7.3610 7.4262 7.4262 7.6519 7.6519 7.6871 7.6871 7.7338 7.7338 7.8190 7.8190 8.0071 8.0071 8.0589 8.0589 8.1594 8.1594 8.2108 8.2108 8.2386 8.2386 8.6034 8.6034 8.7038 8.7038 10.5133 10.5133 11.5138 11.5138 11.5764 11.5764 11.6198 11.6198 11.7217 11.7217 11.9470 11.9470 12.1339 12.1339 12.2847 12.2847 12.4291 12.4291 12.4414 12.4414 12.4948 12.4948 12.6438 12.6438 12.7278 12.7278 12.7579 12.7579 12.7806 12.7806 13.0543 13.0544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1213 ( 12291 PWs) bands (ev): -33.0886 -33.0886 -33.0885 -33.0885 -33.0875 -33.0875 -33.0875 -33.0875 -32.7968 -32.7968 -32.7968 -32.7968 -32.7950 -32.7950 -32.7949 -32.7949 -14.0845 -14.0845 -14.0824 -14.0824 -14.0743 -14.0743 -14.0724 -14.0724 -13.8645 -13.8645 -13.8613 -13.8613 -13.8427 -13.8427 -13.8379 -13.8379 -12.6904 -12.6904 -12.6848 -12.6848 -12.6682 -12.6682 -12.6606 -12.6606 -12.6341 -12.6341 -12.6277 -12.6277 -12.6216 -12.6216 -12.6166 -12.6166 -12.4666 -12.4666 -12.4610 -12.4610 -12.4286 -12.4286 -12.4212 -12.4212 -12.4178 -12.4178 -12.4129 -12.4129 -12.4001 -12.4001 -12.3921 -12.3921 -3.4751 -3.4751 -3.2711 -3.2711 -2.9715 -2.9715 -2.8736 -2.8736 -2.6597 -2.6597 -2.6091 -2.6091 -2.5447 -2.5447 -2.4586 -2.4586 -2.1735 -2.1735 -2.1479 -2.1479 -2.0363 -2.0363 -2.0163 -2.0163 4.7582 4.7582 4.8221 4.8221 5.0490 5.0490 5.0544 5.0544 5.2463 5.2463 5.3685 5.3685 5.4332 5.4332 5.5595 5.5595 5.6934 5.6934 5.8859 5.8859 5.9114 5.9114 5.9655 5.9655 6.0600 6.0600 6.2181 6.2181 6.2711 6.2711 6.4695 6.4695 6.5625 6.5625 6.6775 6.6775 6.6881 6.6881 6.7392 6.7392 6.8970 6.8970 6.9869 6.9869 7.0729 7.0729 7.4221 7.4221 7.5634 7.5634 7.5665 7.5665 7.7228 7.7228 7.7910 7.7910 7.8204 7.8204 7.8534 7.8534 8.1119 8.1119 8.1359 8.1359 8.2393 8.2393 8.3373 8.3373 8.6480 8.6480 8.6949 8.6949 10.6977 10.6977 11.1959 11.1959 11.5169 11.5169 11.5722 11.5722 11.6693 11.6693 11.8197 11.8197 12.2306 12.2306 12.2655 12.2655 12.5236 12.5236 12.6116 12.6116 12.6374 12.6374 12.7284 12.7284 12.7893 12.7893 12.7954 12.7954 12.8403 12.8403 12.8885 12.8885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232-0.0000 ( 12322 PWs) bands (ev): -33.0887 -33.0887 -33.0885 -33.0885 -33.0875 -33.0875 -33.0875 -33.0875 -32.7968 -32.7968 -32.7968 -32.7968 -32.7950 -32.7950 -32.7949 -32.7949 -14.0840 -14.0840 -14.0819 -14.0819 -14.0749 -14.0749 -14.0729 -14.0729 -13.8650 -13.8650 -13.8595 -13.8595 -13.8441 -13.8441 -13.8377 -13.8377 -12.6899 -12.6899 -12.6838 -12.6838 -12.6688 -12.6688 -12.6622 -12.6622 -12.6323 -12.6323 -12.6277 -12.6277 -12.6214 -12.6214 -12.6183 -12.6183 -12.4678 -12.4678 -12.4580 -12.4580 -12.4278 -12.4278 -12.4242 -12.4242 -12.4191 -12.4191 -12.4090 -12.4090 -12.4017 -12.4017 -12.3923 -12.3923 -3.4779 -3.4779 -3.2812 -3.2812 -2.8867 -2.8867 -2.8566 -2.8566 -2.7800 -2.7800 -2.7187 -2.7187 -2.4564 -2.4564 -2.3858 -2.3858 -2.1313 -2.1313 -2.1198 -2.1198 -2.0898 -2.0898 -2.0514 -2.0514 4.7294 4.7294 4.8946 4.8946 5.0053 5.0053 5.0957 5.0957 5.1665 5.1665 5.2062 5.2062 5.4395 5.4395 5.6725 5.6725 5.7829 5.7829 5.8137 5.8137 5.9728 5.9728 6.0094 6.0094 6.0851 6.0851 6.2393 6.2393 6.3808 6.3808 6.4289 6.4289 6.4812 6.4812 6.4897 6.4897 6.6135 6.6135 6.7698 6.7698 7.0963 7.0963 7.1109 7.1109 7.1762 7.1762 7.2455 7.2455 7.5067 7.5067 7.6135 7.6135 7.6826 7.6826 7.7154 7.7154 7.7731 7.7731 7.9070 7.9070 8.0905 8.0905 8.1466 8.1466 8.3288 8.3288 8.4786 8.4786 8.5201 8.5201 8.5774 8.5774 10.6569 10.6569 11.0224 11.0224 11.6695 11.6695 11.7123 11.7123 11.7646 11.7646 12.0582 12.0582 12.0678 12.0678 12.3540 12.3540 12.4853 12.4853 12.5181 12.5181 12.5730 12.5730 12.6267 12.6267 12.8135 12.8135 12.8473 12.8473 12.8792 12.8792 12.9263 12.9263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1232 0.1213 ( 12316 PWs) bands (ev): -33.0886 -33.0886 -33.0885 -33.0885 -33.0875 -33.0875 -33.0875 -33.0875 -32.7968 -32.7968 -32.7968 -32.7968 -32.7950 -32.7950 -32.7949 -32.7949 -14.0840 -14.0840 -14.0829 -14.0829 -14.0739 -14.0739 -14.0729 -14.0729 -13.8633 -13.8633 -13.8605 -13.8605 -13.8429 -13.8429 -13.8396 -13.8396 -12.6892 -12.6892 -12.6861 -12.6861 -12.6667 -12.6667 -12.6630 -12.6630 -12.6308 -12.6308 -12.6274 -12.6274 -12.6219 -12.6219 -12.6194 -12.6194 -12.4646 -12.4646 -12.4596 -12.4596 -12.4288 -12.4288 -12.4250 -12.4250 -12.4162 -12.4162 -12.4116 -12.4116 -12.3994 -12.3994 -12.3948 -12.3948 -3.4046 -3.4046 -3.2767 -3.2767 -3.0518 -3.0518 -2.9706 -2.9706 -2.6533 -2.6533 -2.6268 -2.6268 -2.4349 -2.4349 -2.3996 -2.3996 -2.1448 -2.1448 -2.1358 -2.1358 -2.0787 -2.0787 -2.0596 -2.0596 4.7940 4.7940 4.8749 4.8749 4.9623 4.9623 4.9958 4.9958 5.2821 5.2821 5.3945 5.3945 5.5064 5.5064 5.5684 5.5684 5.6745 5.6745 5.7752 5.7752 5.8857 5.8857 6.0197 6.0197 6.1791 6.1791 6.2573 6.2573 6.2871 6.2871 6.3920 6.3920 6.4985 6.4985 6.6361 6.6361 6.6918 6.6918 6.8005 6.8005 6.8697 6.8697 6.9366 6.9366 7.1865 7.1865 7.3103 7.3103 7.4458 7.4458 7.5056 7.5056 7.6175 7.6175 7.7549 7.7549 7.8818 7.8818 7.9604 7.9604 8.1589 8.1589 8.2071 8.2071 8.3055 8.3055 8.4571 8.4571 8.5706 8.5706 8.6494 8.6494 10.8310 10.8310 11.1223 11.1223 11.3285 11.3285 11.4699 11.4699 11.8763 11.8763 12.1046 12.1046 12.2151 12.2151 12.3186 12.3186 12.4265 12.4265 12.5106 12.5106 12.5637 12.5637 12.5712 12.5712 12.6738 12.6738 12.7866 12.7866 12.8230 12.8230 12.8588 12.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12284 PWs) bands (ev): -33.0830 -33.0830 -33.0829 -33.0829 -33.0826 -33.0826 -33.0825 -33.0825 -32.7905 -32.7905 -32.7905 -32.7905 -32.7899 -32.7899 -32.7898 -32.7898 -14.1018 -14.1018 -14.0999 -14.0999 -14.0976 -14.0976 -14.0962 -14.0962 -13.8858 -13.8858 -13.8823 -13.8823 -13.8755 -13.8755 -13.8714 -13.8714 -12.7174 -12.7174 -12.7136 -12.7136 -12.7041 -12.7041 -12.7028 -12.7028 -12.6493 -12.6493 -12.6442 -12.6442 -12.6352 -12.6352 -12.6303 -12.6303 -12.5177 -12.5177 -12.5104 -12.5104 -12.5036 -12.5036 -12.4971 -12.4971 -12.4081 -12.4081 -12.4022 -12.4022 -12.4006 -12.4006 -12.3864 -12.3864 -3.0567 -3.0567 -2.9468 -2.9468 -2.8378 -2.8378 -2.8249 -2.8249 -2.5974 -2.5974 -2.5571 -2.5571 -2.4234 -2.4234 -2.4074 -2.4074 -2.1619 -2.1619 -2.0961 -2.0961 -2.0552 -2.0552 -2.0116 -2.0116 4.6003 4.6003 4.6416 4.6416 4.7061 4.7061 4.8367 4.8367 4.9583 4.9583 5.1720 5.1720 5.4140 5.4140 5.4292 5.4292 5.5049 5.5049 5.6475 5.6475 5.8650 5.8650 5.9113 5.9113 5.9353 5.9353 5.9644 5.9644 6.1442 6.1442 6.1611 6.1611 6.4919 6.4919 6.5830 6.5830 6.6336 6.6336 6.8391 6.8391 6.8479 6.8479 6.9798 6.9798 7.0307 7.0307 7.1599 7.1599 7.2256 7.2256 7.3185 7.3185 7.3633 7.3633 7.6636 7.6636 7.6910 7.6910 7.7989 7.7989 7.8688 7.8688 7.9322 7.9322 8.0241 8.0241 8.0633 8.0633 8.0871 8.0871 8.2657 8.2657 11.0624 11.0624 11.3976 11.3976 11.6239 11.6239 11.8251 11.8251 12.2387 12.2387 12.4213 12.4213 12.4243 12.4243 12.4850 12.4850 12.6049 12.6049 12.7199 12.7199 12.9161 12.9161 12.9249 12.9249 13.1281 13.1281 13.1851 13.1851 13.3345 13.3346 13.4062 13.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1213 ( 12308 PWs) bands (ev): -33.0830 -33.0830 -33.0829 -33.0829 -33.0826 -33.0826 -33.0825 -33.0825 -32.7905 -32.7905 -32.7905 -32.7905 -32.7899 -32.7899 -32.7898 -32.7898 -14.1015 -14.1015 -14.1003 -14.1003 -14.0972 -14.0972 -14.0964 -14.0964 -13.8849 -13.8849 -13.8827 -13.8827 -13.8750 -13.8750 -13.8723 -13.8723 -12.7174 -12.7174 -12.7112 -12.7112 -12.7069 -12.7069 -12.7015 -12.7015 -12.6465 -12.6465 -12.6427 -12.6427 -12.6390 -12.6390 -12.6329 -12.6329 -12.5154 -12.5154 -12.5114 -12.5114 -12.5041 -12.5041 -12.4969 -12.4969 -12.4074 -12.4074 -12.4016 -12.4016 -12.3984 -12.3984 -12.3896 -12.3896 -3.0264 -3.0264 -2.9701 -2.9701 -2.8365 -2.8365 -2.8261 -2.8261 -2.5941 -2.5941 -2.5729 -2.5729 -2.4156 -2.4156 -2.4068 -2.4068 -2.1403 -2.1403 -2.0877 -2.0877 -2.0732 -2.0732 -2.0321 -2.0321 4.6620 4.6620 4.6735 4.6735 4.8213 4.8213 4.8993 4.8993 5.0274 5.0274 5.1703 5.1703 5.2366 5.2366 5.4378 5.4378 5.4926 5.4926 5.6235 5.6235 5.6500 5.6500 5.8130 5.8130 5.9435 5.9435 6.0382 6.0382 6.0687 6.0687 6.1479 6.1479 6.4654 6.4654 6.5270 6.5270 6.5561 6.5561 6.8454 6.8454 6.8746 6.8746 6.9258 6.9258 7.1752 7.1752 7.2424 7.2424 7.2548 7.2548 7.3687 7.3687 7.5523 7.5523 7.6287 7.6287 7.7474 7.7474 7.7743 7.7743 7.7933 7.7933 7.8768 7.8768 8.0039 8.0039 8.0419 8.0419 8.1937 8.1937 8.2685 8.2685 11.1419 11.1419 11.3975 11.3975 11.4613 11.4613 11.6592 11.6592 12.3399 12.3399 12.3732 12.3732 12.4405 12.4405 12.6200 12.6200 12.6385 12.6385 12.7241 12.7241 12.7528 12.7528 13.0279 13.0279 13.1230 13.1230 13.1469 13.1469 13.2442 13.2442 13.2549 13.2549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1232-0.0000 ( 12282 PWs) bands (ev): -33.0830 -33.0830 -33.0829 -33.0829 -33.0825 -33.0825 -33.0825 -33.0825 -32.7905 -32.7905 -32.7905 -32.7905 -32.7898 -32.7898 -32.7898 -32.7898 -14.1016 -14.1016 -14.1004 -14.1004 -14.0972 -14.0972 -14.0962 -14.0962 -13.8858 -13.8858 -13.8821 -13.8821 -13.8754 -13.8754 -13.8717 -13.8717 -12.7159 -12.7159 -12.7132 -12.7132 -12.7047 -12.7047 -12.7038 -12.7038 -12.6492 -12.6492 -12.6469 -12.6469 -12.6322 -12.6322 -12.6298 -12.6298 -12.5190 -12.5190 -12.5107 -12.5107 -12.5039 -12.5039 -12.4976 -12.4976 -12.4075 -12.4075 -12.4056 -12.4056 -12.3946 -12.3946 -12.3885 -12.3885 -3.0351 -3.0351 -2.9835 -2.9835 -2.8320 -2.8320 -2.8261 -2.8261 -2.5657 -2.5657 -2.5437 -2.5437 -2.4421 -2.4421 -2.4297 -2.4297 -2.1408 -2.1408 -2.1101 -2.1101 -2.0469 -2.0469 -2.0223 -2.0223 4.5622 4.5622 4.6168 4.6168 4.7932 4.7932 4.8961 4.8961 5.1070 5.1070 5.1579 5.1579 5.4075 5.4075 5.4194 5.4194 5.5067 5.5067 5.5565 5.5565 5.7346 5.7346 5.8037 5.8037 5.9434 5.9434 6.0479 6.0479 6.2114 6.2114 6.2594 6.2594 6.2707 6.2707 6.4140 6.4140 6.6207 6.6207 6.7900 6.7900 6.9072 6.9072 6.9463 6.9463 7.0564 7.0564 7.2091 7.2091 7.3427 7.3427 7.3616 7.3616 7.5438 7.5438 7.6288 7.6288 7.7402 7.7402 7.7615 7.7615 7.8597 7.8597 7.9027 7.9027 8.0294 8.0294 8.0543 8.0543 8.0654 8.0654 8.1860 8.1860 11.1614 11.1614 11.2912 11.2912 11.7822 11.7822 11.8881 11.8881 12.2588 12.2588 12.2686 12.2686 12.4369 12.4369 12.4590 12.4590 12.6247 12.6247 12.6801 12.6801 12.9725 12.9725 13.0995 13.0995 13.1314 13.1314 13.2112 13.2112 13.2785 13.2785 13.3292 13.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1232 0.1213 ( 12307 PWs) bands (ev): -33.0830 -33.0830 -33.0829 -33.0829 -33.0826 -33.0826 -33.0826 -33.0826 -32.7906 -32.7906 -32.7905 -32.7905 -32.7898 -32.7898 -32.7898 -32.7898 -14.1013 -14.1013 -14.1006 -14.1006 -14.0970 -14.0970 -14.0965 -14.0965 -13.8847 -13.8847 -13.8827 -13.8827 -13.8749 -13.8749 -13.8728 -13.8728 -12.7152 -12.7152 -12.7116 -12.7116 -12.7066 -12.7066 -12.7035 -12.7035 -12.6467 -12.6467 -12.6451 -12.6451 -12.6354 -12.6354 -12.6328 -12.6328 -12.5168 -12.5168 -12.5128 -12.5128 -12.5024 -12.5024 -12.4982 -12.4982 -12.4057 -12.4057 -12.4030 -12.4030 -12.3958 -12.3958 -12.3916 -12.3916 -3.0120 -3.0120 -2.9834 -2.9834 -2.8453 -2.8453 -2.8366 -2.8366 -2.5600 -2.5600 -2.5483 -2.5483 -2.4360 -2.4360 -2.4294 -2.4294 -2.1279 -2.1279 -2.1039 -2.1039 -2.0604 -2.0604 -2.0402 -2.0402 4.6408 4.6408 4.7248 4.7248 4.7879 4.7879 4.8980 4.8980 5.1598 5.1598 5.2417 5.2417 5.3742 5.3742 5.4003 5.4003 5.5223 5.5223 5.5310 5.5310 5.6627 5.6627 5.6740 5.6740 5.8325 5.8325 5.9200 5.9200 6.0739 6.0739 6.1637 6.1637 6.3931 6.3931 6.4313 6.4313 6.6239 6.6239 6.7463 6.7463 6.9819 6.9819 7.0560 7.0560 7.1641 7.1641 7.2207 7.2207 7.2865 7.2865 7.4287 7.4287 7.5117 7.5117 7.6062 7.6062 7.7192 7.7192 7.7907 7.7907 7.8201 7.8201 7.8645 7.8645 8.0374 8.0374 8.1018 8.1018 8.1713 8.1713 8.2389 8.2389 11.1887 11.1887 11.2695 11.2695 11.5551 11.5551 11.6229 11.6229 12.3829 12.3829 12.4097 12.4097 12.5854 12.5854 12.6318 12.6318 12.6836 12.6836 12.7417 12.7417 12.8528 12.8528 12.9462 12.9462 13.1356 13.1356 13.2219 13.2219 13.2969 13.2969 13.3996 13.3996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.4328 ev ! total energy = -922.29177119 Ry Harris-Foulkes estimate = -922.29177119 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.61327181 Ry hartree contribution = 125.67194249 Ry xc contribution = -205.72671297 Ry ewald contribution = -723.62372890 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Y2S3.save init_run : 7.36s CPU 7.82s WALL ( 1 calls) electrons : 183.95s CPU 185.40s WALL ( 1 calls) Called by init_run: wfcinit : 6.45s CPU 6.84s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 159.97s CPU 161.15s WALL ( 12 calls) sum_band : 21.12s CPU 21.35s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 2.84s CPU 2.87s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.27s WALL ( 300 calls) cegterg : 154.48s CPU 155.60s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.76s CPU 3.75s WALL ( 144 calls) addusdens : 0.95s CPU 0.97s WALL ( 12 calls) Called by *egterg: h_psi : 89.67s CPU 90.77s WALL ( 654 calls) s_psi : 17.74s CPU 17.69s WALL ( 654 calls) g_psi : 0.10s CPU 0.11s WALL ( 498 calls) cdiaghg : 37.31s CPU 37.38s WALL ( 630 calls) cegterg:over : 6.24s CPU 6.25s WALL ( 498 calls) cegterg:upda : 4.01s CPU 3.99s WALL ( 498 calls) cegterg:last : 1.70s CPU 1.71s WALL ( 144 calls) cdiaghg:chol : 2.02s CPU 2.00s WALL ( 630 calls) cdiaghg:inve : 1.60s CPU 1.61s WALL ( 630 calls) cdiaghg:para : 3.19s CPU 3.11s WALL ( 1260 calls) Called by h_psi: h_psi:vloc : 63.83s CPU 64.88s WALL ( 654 calls) h_psi:vnl : 25.66s CPU 25.73s WALL ( 654 calls) add_vuspsi : 13.94s CPU 13.96s WALL ( 654 calls) General routines calbec : 15.95s CPU 16.02s WALL ( 798 calls) fft : 0.24s CPU 0.22s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 72.29s CPU 73.44s WALL ( 359360 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 44.75s CPU 45.84s WALL ( 359822 calls) PWSCF : 3m18.54s CPU 3m23.19s WALL This run was terminated on: 9:14: 4 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=