Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:10 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 33 9 2615 1255 187 Max 55 34 10 2622 1284 191 Sum 3949 2433 687 188583 91437 13589 bravais-lattice index = 14 lattice parameter (alat) = 11.9790 a.u. unit-cell volume = 1914.6826 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.978973 celldm(2)= 1.066099 celldm(3)= 1.112794 celldm(4)= 0.344151 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.066099 0.000000 ) a(3) = ( 0.000000 0.382970 1.044818 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.937999 -0.343816 ) b(3) = ( 0.000000 0.000000 0.957105 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) P 5.00 30.97380 P( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 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 =( 0.5000000 ) ( 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 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2392761), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4785523), wk = 0.0156250 k( 4) = ( 0.0000000 0.2344999 -0.0859540), wk = 0.0312500 k( 5) = ( 0.0000000 0.2344999 0.1533221), wk = 0.0312500 k( 6) = ( 0.0000000 0.2344999 -0.5645063), wk = 0.0312500 k( 7) = ( 0.0000000 0.2344999 -0.3252302), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4689997 0.1719080), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4689997 0.4111842), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4689997 -0.3066443), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2392761), wk = 0.0625000 k( 13) = ( 0.2500000 -0.0000000 -0.4785523), wk = 0.0312500 k( 14) = ( 0.2500000 0.2344999 -0.0859540), wk = 0.0625000 k( 15) = ( 0.2500000 0.2344999 0.1533221), wk = 0.0625000 k( 16) = ( 0.2500000 0.2344999 -0.5645063), wk = 0.0625000 k( 17) = ( 0.2500000 0.2344999 -0.3252302), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4689997 0.1719080), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4689997 0.4111842), wk = 0.0625000 k( 20) = ( 0.2500000 -0.4689997 -0.3066443), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2392761), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.4785523), wk = 0.0156250 k( 24) = ( -0.5000000 0.2344999 -0.0859540), wk = 0.0312500 k( 25) = ( -0.5000000 0.2344999 0.1533221), wk = 0.0312500 k( 26) = ( -0.5000000 0.2344999 -0.5645063), wk = 0.0312500 k( 27) = ( -0.5000000 0.2344999 -0.3252302), wk = 0.0312500 k( 28) = ( -0.5000000 -0.4689997 0.1719080), wk = 0.0156250 k( 29) = ( -0.5000000 -0.4689997 0.4111842), wk = 0.0312500 k( 30) = ( -0.5000000 -0.4689997 -0.3066443), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 24) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 25) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 27) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 188583 G-vectors FFT dimensions: ( 72, 75, 80) Smooth grid: 91437 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 340, 146) NL pseudopotentials 0.86 Mb ( 170, 332) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2620) G-vector shells 0.02 Mb ( 2620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 340, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.48 Mb ( 332, 2, 146) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 121.99787, renormalised to 122.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 16.1 secs per-process dynamical memory: 73.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 51.7 secs total energy = -754.91867374 Ry Harris-Foulkes estimate = -761.44713852 Ry estimated scf accuracy < 8.28936537 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 99.5 secs total energy = -752.17081285 Ry Harris-Foulkes estimate = -774.68131777 Ry estimated scf accuracy < 82.42988861 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 141.8 secs total energy = -759.42763400 Ry Harris-Foulkes estimate = -762.53507238 Ry estimated scf accuracy < 12.70691528 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 166.8 secs total energy = -759.83215634 Ry Harris-Foulkes estimate = -760.25331115 Ry estimated scf accuracy < 1.50943835 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.6 total cpu time spent up to now is 215.7 secs total energy = -760.20394749 Ry Harris-Foulkes estimate = -760.64597729 Ry estimated scf accuracy < 5.29563549 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 240.7 secs total energy = -760.08266314 Ry Harris-Foulkes estimate = -760.42253663 Ry estimated scf accuracy < 1.55192283 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 263.8 secs total energy = -760.34932871 Ry Harris-Foulkes estimate = -760.47634075 Ry estimated scf accuracy < 4.04369916 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 286.8 secs total energy = -760.29377096 Ry Harris-Foulkes estimate = -760.37812560 Ry estimated scf accuracy < 2.08248476 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 310.5 secs total energy = -760.29770701 Ry Harris-Foulkes estimate = -760.32830196 Ry estimated scf accuracy < 0.33593178 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 334.0 secs total energy = -760.30737616 Ry Harris-Foulkes estimate = -760.31247548 Ry estimated scf accuracy < 0.07455365 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 3.9 total cpu time spent up to now is 365.3 secs total energy = -760.29949203 Ry Harris-Foulkes estimate = -760.32699438 Ry estimated scf accuracy < 0.40605597 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 1.1 total cpu time spent up to now is 388.7 secs total energy = -760.30889012 Ry Harris-Foulkes estimate = -760.31215566 Ry estimated scf accuracy < 0.08484397 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 411.8 secs total energy = -760.30788258 Ry Harris-Foulkes estimate = -760.31341304 Ry estimated scf accuracy < 0.05479970 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 434.6 secs total energy = -760.31025704 Ry Harris-Foulkes estimate = -760.31097838 Ry estimated scf accuracy < 0.00472434 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 6.5 total cpu time spent up to now is 487.7 secs total energy = -760.31129893 Ry Harris-Foulkes estimate = -760.31154396 Ry estimated scf accuracy < 0.00120916 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-07, avg # of iterations = 1.6 total cpu time spent up to now is 513.2 secs total energy = -760.31134296 Ry Harris-Foulkes estimate = -760.31142220 Ry estimated scf accuracy < 0.00048161 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 2.5 total cpu time spent up to now is 540.5 secs total energy = -760.31134176 Ry Harris-Foulkes estimate = -760.31138739 Ry estimated scf accuracy < 0.00026317 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.2 total cpu time spent up to now is 572.9 secs total energy = -760.31136401 Ry Harris-Foulkes estimate = -760.31138953 Ry estimated scf accuracy < 0.00020302 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.5 total cpu time spent up to now is 598.0 secs total energy = -760.31136554 Ry Harris-Foulkes estimate = -760.31139665 Ry estimated scf accuracy < 0.00015778 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 621.3 secs total energy = -760.31137845 Ry Harris-Foulkes estimate = -760.31138205 Ry estimated scf accuracy < 0.00001577 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.3 total cpu time spent up to now is 652.7 secs total energy = -760.31138043 Ry Harris-Foulkes estimate = -760.31138075 Ry estimated scf accuracy < 0.00000119 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 4.2 total cpu time spent up to now is 700.1 secs total energy = -760.31138096 Ry Harris-Foulkes estimate = -760.31138136 Ry estimated scf accuracy < 0.00000551 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 724.1 secs total energy = -760.31138113 Ry Harris-Foulkes estimate = -760.31138119 Ry estimated scf accuracy < 0.00000053 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 757.7 secs total energy = -760.31138112 Ry Harris-Foulkes estimate = -760.31138121 Ry estimated scf accuracy < 0.00000043 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 781.9 secs total energy = -760.31138116 Ry Harris-Foulkes estimate = -760.31138117 Ry estimated scf accuracy < 0.00000013 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.2 total cpu time spent up to now is 808.5 secs total energy = -760.31138117 Ry Harris-Foulkes estimate = -760.31138117 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.0 total cpu time spent up to now is 853.7 secs total energy = -760.31138117 Ry Harris-Foulkes estimate = -760.31138118 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-12, avg # of iterations = 1.0 total cpu time spent up to now is 878.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11461 PWs) bands (ev): -60.1602 -60.1602 -60.1601 -60.1601 -36.1081 -36.1081 -36.1078 -36.1078 -33.7684 -33.7684 -33.7680 -33.7680 -33.5477 -33.5477 -33.5472 -33.5472 -19.6689 -19.6689 -19.5198 -19.5198 -17.3268 -17.3268 -17.2581 -17.2581 -16.9732 -16.9732 -16.9505 -16.9505 -16.2001 -16.2001 -16.1793 -16.1793 -15.2590 -15.2590 -15.2271 -15.2271 -15.0455 -15.0455 -15.0319 -15.0319 -14.2236 -14.2236 -14.2031 -14.2031 -7.3072 -7.3072 -7.3012 -7.3012 -5.1543 -5.1543 -4.9503 -4.9503 -4.3941 -4.3941 -4.1526 -4.1526 -3.6589 -3.6589 -3.5250 -3.5250 -2.9824 -2.9824 -2.7328 -2.7328 -2.6984 -2.6984 -2.4619 -2.4619 -2.3600 -2.3600 -2.2945 -2.2945 -2.0847 -2.0847 -2.0790 -2.0790 -2.0582 -2.0582 -1.7379 -1.7379 -1.6472 -1.6472 -1.3842 -1.3842 -1.3681 -1.3681 -0.8183 -0.8183 -0.7559 -0.7559 -0.7042 -0.7042 -0.5197 -0.5197 -0.4767 -0.4767 -0.4517 -0.4517 -0.4313 -0.4313 0.1333 0.1333 0.1834 0.1834 0.3132 0.3132 0.3825 0.3825 0.5246 0.5246 0.6860 0.6860 0.7531 0.7531 0.8127 0.8127 0.9497 0.9497 0.9746 0.9746 0.9771 0.9771 1.1094 1.1094 1.2341 1.2341 1.2402 1.2402 4.3389 4.3389 4.6294 4.6294 4.7499 4.7499 4.7989 4.7989 5.2080 5.2080 5.4639 5.4639 6.6977 6.6977 6.9417 6.9417 8.3781 8.3781 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 0.9831 0.9831 0.9034 0.9034 0.8858 0.8858 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 k = 0.0000 0.0000 0.2393 ( 11459 PWs) bands (ev): -60.1602 -60.1602 -60.1600 -60.1600 -36.1080 -36.1080 -36.1078 -36.1078 -33.7683 -33.7683 -33.7681 -33.7681 -33.5476 -33.5476 -33.5472 -33.5472 -19.6651 -19.6651 -19.5198 -19.5198 -17.3322 -17.3322 -17.2595 -17.2595 -16.9718 -16.9718 -16.9520 -16.9520 -16.2110 -16.2110 -16.1894 -16.1894 -15.2533 -15.2533 -15.2262 -15.2262 -15.0351 -15.0351 -15.0213 -15.0213 -14.2192 -14.2192 -14.2034 -14.2034 -7.3167 -7.3167 -7.3012 -7.3012 -5.1738 -5.1738 -4.9862 -4.9862 -4.3836 -4.3836 -4.1700 -4.1700 -3.6203 -3.6203 -3.4905 -3.4905 -2.9345 -2.9345 -2.8719 -2.8719 -2.7325 -2.7325 -2.4723 -2.4723 -2.4011 -2.4011 -2.3556 -2.3556 -2.1400 -2.1400 -1.9977 -1.9977 -1.9153 -1.9153 -1.7224 -1.7224 -1.5283 -1.5283 -1.2914 -1.2914 -1.2594 -1.2594 -0.8458 -0.8458 -0.7156 -0.7156 -0.7084 -0.7084 -0.5681 -0.5681 -0.4996 -0.4996 -0.4855 -0.4855 -0.4757 -0.4757 0.0497 0.0497 0.0949 0.0949 0.2343 0.2343 0.4211 0.4211 0.6286 0.6286 0.7174 0.7174 0.7710 0.7710 0.7805 0.7805 0.9508 0.9508 0.9799 0.9799 1.0059 1.0059 1.1064 1.1064 1.1622 1.1622 1.1793 1.1793 4.3470 4.3470 4.6317 4.6317 4.7438 4.7438 4.8050 4.8050 5.2403 5.2403 5.4615 5.4615 6.7100 6.7100 6.9474 6.9474 8.7321 8.7322 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 0.9816 0.9816 0.8636 0.8636 0.4825 0.4825 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4786 ( 11440 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7682 -33.7682 -33.5475 -33.5475 -33.5473 -33.5473 -19.6613 -19.6613 -19.5200 -19.5200 -17.3374 -17.3374 -17.2612 -17.2612 -16.9701 -16.9701 -16.9536 -16.9536 -16.2217 -16.2217 -16.1993 -16.1993 -15.2475 -15.2475 -15.2256 -15.2256 -15.0250 -15.0250 -15.0107 -15.0107 -14.2135 -14.2135 -14.2050 -14.2050 -7.3249 -7.3249 -7.3027 -7.3027 -5.1923 -5.1923 -5.0211 -5.0211 -4.3714 -4.3714 -4.1889 -4.1889 -3.5786 -3.5786 -3.4421 -3.4421 -2.9473 -2.9473 -2.8680 -2.8680 -2.8072 -2.8072 -2.5425 -2.5425 -2.5227 -2.5227 -2.3677 -2.3677 -2.0779 -2.0779 -2.0555 -2.0555 -1.6839 -1.6839 -1.6464 -1.6464 -1.4508 -1.4508 -1.1381 -1.1381 -1.1363 -1.1363 -0.9003 -0.9003 -0.7379 -0.7379 -0.6962 -0.6962 -0.6929 -0.6929 -0.6133 -0.6133 -0.4760 -0.4760 -0.4720 -0.4720 -0.0131 -0.0131 0.0538 0.0538 0.1715 0.1715 0.4272 0.4272 0.7014 0.7014 0.7136 0.7136 0.7220 0.7220 0.8935 0.8935 0.9337 0.9337 0.9888 0.9888 1.0382 1.0382 1.0655 1.0655 1.0853 1.0853 1.1289 1.1289 4.3562 4.3562 4.6328 4.6328 4.7389 4.7389 4.8103 4.8103 5.2768 5.2768 5.4557 5.4557 6.7237 6.7237 6.9550 6.9550 8.8240 8.8248 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 0.9997 0.9997 0.9947 0.9947 0.7669 0.7669 0.0802 0.0802 0.0116 0.0116 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2345-0.0860 ( 11407 PWs) bands (ev): -60.1600 -60.1600 -60.1599 -60.1599 -36.1079 -36.1079 -36.1078 -36.1078 -33.7682 -33.7682 -33.7680 -33.7680 -33.5476 -33.5476 -33.5472 -33.5472 -19.6662 -19.6662 -19.5196 -19.5196 -17.3286 -17.3286 -17.2588 -17.2588 -16.9726 -16.9726 -16.9511 -16.9511 -16.2099 -16.2099 -16.1923 -16.1923 -15.2243 -15.2243 -15.1997 -15.1997 -15.0342 -15.0342 -15.0193 -15.0193 -14.2620 -14.2620 -14.2438 -14.2438 -7.3176 -7.3176 -7.2986 -7.2986 -5.1675 -5.1675 -4.9819 -4.9819 -4.4030 -4.4030 -4.1413 -4.1413 -3.6292 -3.6292 -3.4964 -3.4964 -2.9432 -2.9432 -2.8194 -2.8194 -2.7352 -2.7352 -2.4207 -2.4207 -2.2775 -2.2775 -2.2173 -2.2173 -2.1359 -2.1359 -1.9935 -1.9935 -1.9024 -1.9024 -1.7042 -1.7042 -1.5423 -1.5423 -1.3635 -1.3635 -1.2678 -1.2678 -0.8472 -0.8472 -0.7294 -0.7294 -0.7167 -0.7167 -0.5314 -0.5314 -0.5009 -0.5009 -0.4899 -0.4899 -0.4673 -0.4673 0.0056 0.0056 0.1154 0.1154 0.1324 0.1324 0.4082 0.4082 0.5987 0.5987 0.7252 0.7252 0.7561 0.7561 0.8103 0.8103 0.8320 0.8320 0.9202 0.9202 0.9343 0.9343 1.1023 1.1023 1.1253 1.1253 1.1552 1.1552 4.3520 4.3520 4.6003 4.6003 4.7109 4.7109 4.8190 4.8190 5.1786 5.1786 5.4200 5.4200 6.7306 6.7306 6.9762 6.9762 8.6613 8.6613 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 0.9980 0.9980 0.9945 0.9945 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2345 0.1533 ( 11438 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1079 -36.1079 -36.1078 -36.1078 -33.7682 -33.7682 -33.7681 -33.7681 -33.5477 -33.5477 -33.5472 -33.5472 -19.6671 -19.6671 -19.5200 -19.5200 -17.3299 -17.3299 -17.2586 -17.2586 -16.9723 -16.9723 -16.9514 -16.9514 -16.1989 -16.1989 -16.1832 -16.1832 -15.2274 -15.2274 -15.1998 -15.1998 -15.0448 -15.0448 -15.0306 -15.0306 -14.2592 -14.2592 -14.2431 -14.2431 -7.3056 -7.3056 -7.3021 -7.3021 -5.1572 -5.1572 -4.9489 -4.9489 -4.3764 -4.3764 -4.1838 -4.1838 -3.6199 -3.6199 -3.4895 -3.4895 -2.9873 -2.9873 -2.7640 -2.7640 -2.7379 -2.7379 -2.3734 -2.3734 -2.3157 -2.3157 -2.2079 -2.2079 -2.0854 -2.0854 -2.0633 -2.0633 -2.0491 -2.0491 -1.7662 -1.7662 -1.6201 -1.6201 -1.3216 -1.3216 -1.3164 -1.3164 -0.8112 -0.8112 -0.7092 -0.7092 -0.7006 -0.7006 -0.5145 -0.5145 -0.4746 -0.4746 -0.4609 -0.4609 -0.3781 -0.3781 0.0993 0.0993 0.1272 0.1272 0.2017 0.2017 0.4503 0.4503 0.4620 0.4620 0.6400 0.6400 0.6807 0.6807 0.8020 0.8020 0.8069 0.8069 0.8747 0.8747 0.9841 0.9841 1.1011 1.1011 1.2050 1.2050 1.2147 1.2147 4.3184 4.3184 4.6106 4.6106 4.7405 4.7405 4.7984 4.7984 5.2118 5.2118 5.4386 5.4386 6.7097 6.7097 6.9615 6.9615 8.6751 8.6751 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 0.9999 0.9999 0.8226 0.8226 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2345-0.5645 ( 11464 PWs) bands (ev): -60.1602 -60.1602 -60.1600 -60.1600 -36.1080 -36.1080 -36.1079 -36.1079 -33.7682 -33.7682 -33.7681 -33.7681 -33.5476 -33.5476 -33.5473 -33.5473 -19.6633 -19.6633 -19.5201 -19.5201 -17.3352 -17.3352 -17.2602 -17.2602 -16.9707 -16.9707 -16.9530 -16.9530 -16.2101 -16.2101 -16.1928 -16.1928 -15.2210 -15.2210 -15.1996 -15.1996 -15.0348 -15.0348 -15.0204 -15.0204 -14.2524 -14.2524 -14.2453 -14.2453 -7.3163 -7.3163 -7.3010 -7.3010 -5.1765 -5.1765 -4.9847 -4.9847 -4.3631 -4.3631 -4.2038 -4.2038 -3.5811 -3.5811 -3.4544 -3.4544 -2.9418 -2.9418 -2.8845 -2.8845 -2.7904 -2.7904 -2.4053 -2.4053 -2.3567 -2.3567 -2.2400 -2.2400 -2.1488 -2.1488 -1.9798 -1.9798 -1.8704 -1.8704 -1.7378 -1.7378 -1.5374 -1.5374 -1.2353 -1.2353 -1.2121 -1.2121 -0.8148 -0.8148 -0.7182 -0.7182 -0.6652 -0.6652 -0.6001 -0.6001 -0.4892 -0.4892 -0.4745 -0.4745 -0.4531 -0.4531 0.0266 0.0266 0.0381 0.0381 0.1740 0.1740 0.4801 0.4801 0.5269 0.5269 0.6414 0.6414 0.6931 0.6931 0.7891 0.7891 0.8244 0.8244 0.8995 0.8995 1.0401 1.0401 1.0765 1.0765 1.1208 1.1208 1.1525 1.1525 4.3263 4.3263 4.6144 4.6144 4.7346 4.7346 4.8030 4.8030 5.2439 5.2439 5.4338 5.4338 6.7215 6.7215 6.9703 6.9703 8.9257 8.9257 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 0.9996 0.9996 0.0702 0.0702 0.0052 0.0052 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 k = 0.0000 0.2345-0.3252 ( 11446 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7681 -33.7681 -33.5475 -33.5475 -33.5474 -33.5474 -19.6624 -19.6624 -19.5197 -19.5197 -17.3339 -17.3339 -17.2604 -17.2604 -16.9711 -16.9711 -16.9526 -16.9526 -16.2209 -16.2209 -16.2016 -16.2016 -15.2180 -15.2180 -15.1997 -15.1997 -15.0245 -15.0245 -15.0088 -15.0088 -14.2563 -14.2563 -14.2448 -14.2448 -7.3252 -7.3252 -7.3007 -7.3007 -5.1864 -5.1864 -5.0171 -5.0171 -4.3943 -4.3943 -4.1568 -4.1568 -3.5903 -3.5903 -3.4569 -3.4569 -2.8921 -2.8921 -2.8745 -2.8745 -2.7997 -2.7997 -2.5436 -2.5436 -2.3352 -2.3352 -2.2526 -2.2526 -2.0771 -2.0771 -2.0476 -2.0476 -1.7090 -1.7090 -1.6242 -1.6242 -1.4412 -1.4412 -1.1529 -1.1529 -1.1277 -1.1277 -0.9607 -0.9607 -0.7451 -0.7451 -0.7226 -0.7226 -0.6638 -0.6638 -0.6184 -0.6184 -0.4813 -0.4813 -0.4635 -0.4635 -0.0277 -0.0277 0.0387 0.0387 0.1062 0.1062 0.4278 0.4278 0.6741 0.6741 0.7080 0.7080 0.7282 0.7282 0.7914 0.7914 0.9318 0.9318 0.9514 0.9514 0.9832 0.9832 1.0219 1.0219 1.0494 1.0494 1.0948 1.0948 4.3612 4.3612 4.6017 4.6017 4.7084 4.7084 4.8212 4.8212 5.2120 5.2120 5.4128 5.4128 6.7437 6.7437 6.9850 6.9850 8.9545 8.9545 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 0.9954 0.9954 0.9809 0.9809 0.8319 0.8319 0.2244 0.2244 0.0369 0.0369 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4690 0.1719 ( 11416 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1079 -36.1079 -36.1078 -36.1078 -33.7681 -33.7681 -33.7681 -33.7681 -33.5475 -33.5475 -33.5473 -33.5473 -19.6635 -19.6635 -19.5195 -19.5195 -17.3304 -17.3304 -17.2596 -17.2596 -16.9720 -16.9720 -16.9517 -16.9517 -16.2193 -16.2193 -16.2050 -16.2050 -15.1821 -15.1821 -15.1743 -15.1743 -15.0235 -15.0235 -15.0071 -15.0071 -14.3021 -14.3021 -14.2875 -14.2875 -7.3251 -7.3251 -7.2989 -7.2989 -5.1805 -5.1805 -5.0132 -5.0132 -4.4112 -4.4112 -4.1308 -4.1308 -3.5960 -3.5960 -3.4623 -3.4623 -2.8807 -2.8807 -2.8504 -2.8504 -2.8020 -2.8020 -2.5653 -2.5653 -2.1035 -2.1035 -2.0969 -2.0969 -2.0627 -2.0627 -2.0477 -2.0477 -1.7222 -1.7222 -1.6354 -1.6354 -1.4195 -1.4195 -1.1631 -1.1631 -1.1560 -1.1560 -0.9815 -0.9815 -0.7898 -0.7898 -0.7538 -0.7538 -0.6295 -0.6295 -0.5240 -0.5240 -0.4898 -0.4898 -0.4562 -0.4562 -0.1442 -0.1442 -0.0941 -0.0941 0.1163 0.1163 0.4242 0.4242 0.5687 0.5687 0.5947 0.5947 0.7588 0.7588 0.8030 0.8030 0.9245 0.9245 0.9333 0.9333 0.9634 0.9634 0.9820 0.9820 1.0114 1.0114 1.0914 1.0914 4.3658 4.3658 4.5750 4.5750 4.6757 4.6757 4.8309 4.8309 5.1553 5.1553 5.3741 5.3741 6.7603 6.7603 7.0104 7.0104 8.9624 8.9624 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 0.9973 0.9973 0.9949 0.9949 0.9551 0.9551 0.8442 0.8442 0.3850 0.3850 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4690 0.4112 ( 11440 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1079 -36.1079 -36.1078 -36.1078 -33.7682 -33.7682 -33.7681 -33.7681 -33.5476 -33.5476 -33.5473 -33.5473 -19.6644 -19.6644 -19.5199 -19.5199 -17.3317 -17.3317 -17.2594 -17.2594 -16.9716 -16.9716 -16.9521 -16.9521 -16.2084 -16.2084 -16.1962 -16.1962 -15.1875 -15.1875 -15.1735 -15.1735 -15.0329 -15.0329 -15.0184 -15.0184 -14.2984 -14.2984 -14.2874 -14.2874 -7.3171 -7.3171 -7.2984 -7.2984 -5.1704 -5.1704 -4.9805 -4.9805 -4.3882 -4.3882 -4.1695 -4.1695 -3.5907 -3.5907 -3.4597 -3.4597 -2.9508 -2.9508 -2.8471 -2.8471 -2.7856 -2.7856 -2.4218 -2.4218 -2.1686 -2.1686 -2.1472 -2.1472 -2.0573 -2.0573 -1.9742 -1.9742 -1.8555 -1.8555 -1.6981 -1.6981 -1.5747 -1.5747 -1.2690 -1.2690 -1.2215 -1.2215 -0.8115 -0.8115 -0.7293 -0.7293 -0.6834 -0.6834 -0.5594 -0.5594 -0.4953 -0.4953 -0.4666 -0.4666 -0.4448 -0.4448 -0.0981 -0.0981 -0.0364 -0.0364 0.0929 0.0929 0.4667 0.4667 0.4969 0.4969 0.5492 0.5492 0.6934 0.6934 0.8160 0.8160 0.8310 0.8310 0.8698 0.8698 0.9638 0.9638 1.0839 1.0839 1.1078 1.1078 1.1152 1.1152 4.3302 4.3302 4.5805 4.5805 4.7078 4.7078 4.8143 4.8143 5.1811 5.1811 5.3975 5.3975 6.7385 6.7385 6.9960 6.9960 8.9126 8.9128 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 0.9537 0.9537 0.0030 0.0030 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4690-0.3066 ( 11470 PWs) bands (ev): -60.1602 -60.1602 -60.1601 -60.1601 -36.1080 -36.1080 -36.1078 -36.1078 -33.7683 -33.7683 -33.7681 -33.7681 -33.5477 -33.5477 -33.5472 -33.5472 -19.6653 -19.6653 -19.5202 -19.5202 -17.3329 -17.3329 -17.2592 -17.2592 -16.9713 -16.9713 -16.9524 -16.9524 -16.1971 -16.1971 -16.1872 -16.1872 -15.1928 -15.1928 -15.1736 -15.1736 -15.0426 -15.0426 -15.0293 -15.0293 -14.2923 -14.2923 -14.2896 -14.2896 -7.3048 -7.3048 -7.3024 -7.3024 -5.1600 -5.1600 -4.9472 -4.9472 -4.3526 -4.3526 -4.2208 -4.2208 -3.5816 -3.5816 -3.4579 -3.4579 -2.9915 -2.9915 -2.7976 -2.7976 -2.7926 -2.7926 -2.3446 -2.3446 -2.2358 -2.2358 -2.0965 -2.0965 -2.0550 -2.0550 -2.0437 -2.0437 -2.0239 -2.0239 -1.7162 -1.7162 -1.6259 -1.6259 -1.2780 -1.2780 -1.2401 -1.2401 -0.7610 -0.7610 -0.7086 -0.7086 -0.6675 -0.6675 -0.5053 -0.5053 -0.4746 -0.4746 -0.4688 -0.4688 -0.4139 -0.4139 0.0084 0.0084 0.0135 0.0135 0.0738 0.0738 0.4279 0.4279 0.4916 0.4916 0.5439 0.5439 0.6063 0.6063 0.7788 0.7788 0.8167 0.8167 0.8333 0.8333 1.0105 1.0105 1.0665 1.0665 1.1647 1.1647 1.1801 1.1801 4.2976 4.2976 4.5882 4.5882 4.7443 4.7443 4.7879 4.7879 5.2145 5.2145 5.4093 5.4093 6.7194 6.7194 6.9782 6.9782 8.9534 9.1209 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 0.3991 0.3991 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 11421 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1080 -36.1080 -36.1078 -36.1078 -33.7683 -33.7683 -33.7680 -33.7680 -33.5477 -33.5477 -33.5474 -33.5474 -19.6060 -19.6060 -19.4941 -19.4941 -17.3532 -17.3532 -17.2267 -17.2267 -17.0942 -17.0942 -17.0337 -17.0337 -16.1849 -16.1849 -16.1736 -16.1736 -15.2521 -15.2521 -15.2295 -15.2295 -15.0453 -15.0453 -15.0354 -15.0354 -14.2205 -14.2205 -14.2060 -14.2060 -6.9736 -6.9736 -6.9335 -6.9335 -5.1056 -5.1056 -5.0880 -5.0880 -4.5386 -4.5386 -4.3475 -4.3475 -3.6071 -3.6071 -3.5100 -3.5100 -2.9469 -2.9469 -2.8305 -2.8305 -2.6976 -2.6976 -2.5068 -2.5068 -2.4502 -2.4502 -2.4401 -2.4401 -2.3797 -2.3797 -2.2336 -2.2336 -1.8798 -1.8798 -1.7089 -1.7089 -1.5231 -1.5231 -1.3946 -1.3946 -1.0058 -1.0058 -0.9707 -0.9707 -0.9211 -0.9211 -0.7896 -0.7896 -0.5687 -0.5687 -0.5051 -0.5051 -0.3357 -0.3357 -0.3001 -0.3001 0.0552 0.0552 0.1951 0.1951 0.3045 0.3045 0.4178 0.4178 0.5226 0.5226 0.6069 0.6069 0.6898 0.6898 0.7280 0.7280 0.8954 0.8954 0.9589 0.9589 1.0205 1.0205 1.0865 1.0865 1.2467 1.2467 1.2547 1.2547 4.2209 4.2209 4.4608 4.4608 4.6730 4.6730 4.7152 4.7152 5.3079 5.3079 5.4556 5.4556 7.1977 7.1977 7.4947 7.4947 8.6242 8.6243 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 0.9997 0.9997 0.9673 0.9673 0.2416 0.2416 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 k = 0.2500-0.0000 0.2393 ( 11419 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1080 -36.1080 -36.1078 -36.1078 -33.7682 -33.7682 -33.7681 -33.7681 -33.5477 -33.5477 -33.5474 -33.5474 -19.6026 -19.6026 -19.4935 -19.4935 -17.3581 -17.3581 -17.2281 -17.2281 -17.0967 -17.0967 -17.0328 -17.0328 -16.1952 -16.1952 -16.1835 -16.1835 -15.2477 -15.2477 -15.2283 -15.2283 -15.0345 -15.0345 -15.0245 -15.0245 -14.2167 -14.2167 -14.2055 -14.2055 -6.9884 -6.9884 -6.9328 -6.9328 -5.1294 -5.1294 -5.1072 -5.1072 -4.5270 -4.5270 -4.3559 -4.3559 -3.5788 -3.5788 -3.4868 -3.4868 -3.0083 -3.0083 -2.8495 -2.8495 -2.7349 -2.7349 -2.6177 -2.6177 -2.4894 -2.4894 -2.3764 -2.3764 -2.3067 -2.3067 -2.1596 -2.1596 -1.7714 -1.7714 -1.7493 -1.7493 -1.4139 -1.4139 -1.3196 -1.3196 -1.0468 -1.0468 -0.9897 -0.9897 -0.9076 -0.9076 -0.7493 -0.7493 -0.5545 -0.5545 -0.4854 -0.4854 -0.4088 -0.4088 -0.3610 -0.3610 0.0465 0.0465 0.1363 0.1363 0.2269 0.2269 0.4424 0.4424 0.5366 0.5366 0.6529 0.6529 0.6913 0.6913 0.7797 0.7797 0.9079 0.9079 0.9537 0.9537 1.0167 1.0167 1.0591 1.0591 1.1872 1.1872 1.1974 1.1974 4.2320 4.2320 4.4585 4.4585 4.6715 4.6715 4.7223 4.7223 5.3327 5.3327 5.4569 5.4569 7.2132 7.2132 7.5042 7.5042 8.8519 8.8520 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 0.9992 0.9992 0.9775 0.9775 0.2967 0.2967 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.4786 ( 11442 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7682 -33.7682 -33.5476 -33.5476 -33.5475 -33.5475 -19.5992 -19.5992 -19.4930 -19.4930 -17.3629 -17.3629 -17.2298 -17.2298 -17.0989 -17.0989 -17.0321 -17.0321 -16.2054 -16.2054 -16.1932 -16.1932 -15.2432 -15.2432 -15.2272 -15.2272 -15.0238 -15.0238 -15.0137 -15.0137 -14.2121 -14.2121 -14.2059 -14.2059 -7.0015 -7.0015 -6.9339 -6.9339 -5.1512 -5.1512 -5.1271 -5.1271 -4.5157 -4.5157 -4.3661 -4.3661 -3.5424 -3.5424 -3.4485 -3.4485 -3.0596 -3.0596 -2.8665 -2.8665 -2.7750 -2.7750 -2.7410 -2.7410 -2.4503 -2.4503 -2.3985 -2.3985 -2.2454 -2.2454 -2.1441 -2.1441 -1.7698 -1.7698 -1.5168 -1.5168 -1.3339 -1.3339 -1.2163 -1.2163 -1.1203 -1.1203 -1.0171 -1.0171 -0.8955 -0.8955 -0.7137 -0.7137 -0.5944 -0.5944 -0.5067 -0.5067 -0.4633 -0.4633 -0.4317 -0.4317 0.0475 0.0475 0.1054 0.1054 0.1769 0.1769 0.4580 0.4580 0.5765 0.5765 0.5826 0.5826 0.7495 0.7495 0.8484 0.8484 0.9116 0.9116 0.9842 0.9842 0.9992 0.9992 1.0128 1.0128 1.1217 1.1217 1.1403 1.1403 4.2441 4.2441 4.4558 4.4558 4.6710 4.6710 4.7282 4.7282 5.3613 5.3613 5.4554 5.4554 7.2299 7.2299 7.5132 7.5132 8.8693 8.8693 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 0.9990 0.9990 0.8216 0.8216 0.6053 0.6053 0.3602 0.3602 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 k = 0.2500 0.2345-0.0860 ( 11414 PWs) bands (ev): -60.1600 -60.1600 -60.1599 -60.1599 -36.1079 -36.1079 -36.1078 -36.1078 -33.7682 -33.7682 -33.7681 -33.7681 -33.5477 -33.5477 -33.5474 -33.5474 -19.6035 -19.6035 -19.4935 -19.4935 -17.3550 -17.3550 -17.2274 -17.2274 -17.0954 -17.0954 -17.0335 -17.0335 -16.1945 -16.1945 -16.1856 -16.1856 -15.2194 -15.2194 -15.2017 -15.2017 -15.0333 -15.0333 -15.0219 -15.0219 -14.2595 -14.2595 -14.2466 -14.2466 -6.9867 -6.9867 -6.9297 -6.9297 -5.1252 -5.1252 -5.1012 -5.1012 -4.5481 -4.5481 -4.3428 -4.3428 -3.5754 -3.5754 -3.4963 -3.4963 -2.9987 -2.9987 -2.8221 -2.8221 -2.7059 -2.7059 -2.5481 -2.5481 -2.4105 -2.4105 -2.3242 -2.3242 -2.2588 -2.2588 -2.1430 -2.1430 -1.7679 -1.7679 -1.7414 -1.7414 -1.4234 -1.4234 -1.3325 -1.3325 -1.0489 -1.0489 -0.9845 -0.9845 -0.8675 -0.8675 -0.8045 -0.8045 -0.5410 -0.5410 -0.4642 -0.4642 -0.3944 -0.3944 -0.3512 -0.3512 -0.0128 -0.0128 0.0828 0.0828 0.1220 0.1220 0.4535 0.4535 0.5483 0.5483 0.6008 0.6008 0.7152 0.7152 0.7719 0.7719 0.8098 0.8098 0.9038 0.9038 0.9463 0.9463 1.0703 1.0703 1.1476 1.1476 1.1738 1.1738 4.2414 4.2414 4.4318 4.4318 4.6259 4.6259 4.7329 4.7329 5.2790 5.2790 5.4143 5.4143 7.2288 7.2289 7.5401 7.5401 8.8175 8.8175 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 0.9994 0.9994 0.9868 0.9868 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2345 0.1533 ( 11441 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1080 -36.1080 -36.1078 -36.1078 -33.7683 -33.7683 -33.7681 -33.7681 -33.5477 -33.5477 -33.5474 -33.5474 -19.6044 -19.6044 -19.4940 -19.4940 -17.3558 -17.3558 -17.2272 -17.2272 -17.0954 -17.0954 -17.0330 -17.0330 -16.1846 -16.1846 -16.1768 -16.1768 -15.2216 -15.2216 -15.2021 -15.2021 -15.0438 -15.0438 -15.0335 -15.0335 -14.2569 -14.2569 -14.2454 -14.2454 -6.9759 -6.9759 -6.9315 -6.9315 -5.1079 -5.1079 -5.0896 -5.0896 -4.5214 -4.5214 -4.3608 -4.3608 -3.5728 -3.5728 -3.4729 -3.4729 -2.9547 -2.9547 -2.8567 -2.8567 -2.7295 -2.7295 -2.5154 -2.5154 -2.4032 -2.4032 -2.3805 -2.3805 -2.3188 -2.3188 -2.1836 -2.1836 -1.8666 -1.8666 -1.7107 -1.7107 -1.5133 -1.5133 -1.3562 -1.3562 -1.0201 -1.0201 -0.9450 -0.9450 -0.9095 -0.9095 -0.7509 -0.7509 -0.5588 -0.5588 -0.4814 -0.4814 -0.3039 -0.3039 -0.2525 -0.2525 0.0580 0.0580 0.1354 0.1354 0.1957 0.1957 0.4420 0.4420 0.4690 0.4690 0.5965 0.5965 0.6668 0.6668 0.6881 0.6881 0.7915 0.7915 0.8909 0.8909 0.9390 0.9390 1.0512 1.0512 1.2193 1.2193 1.2273 1.2273 4.1993 4.1993 4.4712 4.4712 4.6315 4.6315 4.7103 4.7103 5.2998 5.2998 5.4349 5.4349 7.2233 7.2233 7.5213 7.5213 8.8202 8.8202 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 0.9998 0.9998 0.9922 0.9922 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2345-0.5645 ( 11442 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1080 -36.1080 -36.1079 -36.1079 -33.7682 -33.7682 -33.7681 -33.7681 -33.5477 -33.5477 -33.5474 -33.5474 -19.6010 -19.6010 -19.4934 -19.4934 -17.3607 -17.3607 -17.2287 -17.2287 -17.0977 -17.0977 -17.0322 -17.0322 -16.1952 -16.1952 -16.1862 -16.1862 -15.2168 -15.2168 -15.2014 -15.2014 -15.0333 -15.0333 -15.0231 -15.0231 -14.2514 -14.2514 -14.2461 -14.2461 -6.9902 -6.9902 -6.9313 -6.9313 -5.1308 -5.1308 -5.1091 -5.1091 -4.5093 -4.5093 -4.3712 -4.3712 -3.5440 -3.5440 -3.4474 -3.4474 -3.0180 -3.0180 -2.8622 -2.8622 -2.7761 -2.7761 -2.6041 -2.6041 -2.4432 -2.4432 -2.3393 -2.3393 -2.2497 -2.2497 -2.0852 -2.0852 -1.7751 -1.7751 -1.7452 -1.7452 -1.3910 -1.3910 -1.3122 -1.3122 -1.0340 -1.0340 -0.9551 -0.9551 -0.9115 -0.9115 -0.7156 -0.7156 -0.5393 -0.5393 -0.4912 -0.4912 -0.3717 -0.3717 -0.3418 -0.3418 0.0499 0.0499 0.0915 0.0915 0.1667 0.1667 0.4687 0.4687 0.5195 0.5195 0.5501 0.5501 0.6742 0.6742 0.7298 0.7298 0.8098 0.8098 0.9027 0.9027 0.9883 0.9883 0.9973 0.9973 1.1484 1.1484 1.1646 1.1646 4.2100 4.2100 4.4694 4.4694 4.6350 4.6350 4.7141 4.7141 5.3231 5.3231 5.4339 5.4339 7.2394 7.2394 7.5308 7.5308 8.9582 8.9582 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 0.9995 0.9995 0.7726 0.7726 0.6370 0.6370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2345-0.3252 ( 11436 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7681 -33.7681 -33.5476 -33.5476 -33.5475 -33.5475 -19.6001 -19.6001 -19.4930 -19.4930 -17.3599 -17.3599 -17.2290 -17.2290 -17.0978 -17.0978 -17.0326 -17.0326 -16.2049 -16.2049 -16.1948 -16.1948 -15.2146 -15.2146 -15.2012 -15.2012 -15.0229 -15.0229 -15.0114 -15.0114 -14.2547 -14.2547 -14.2465 -14.2465 -6.9998 -6.9998 -6.9309 -6.9309 -5.1468 -5.1468 -5.1223 -5.1223 -4.5382 -4.5382 -4.3506 -4.3506 -3.5408 -3.5408 -3.4672 -3.4672 -3.0413 -3.0413 -2.8455 -2.8455 -2.7377 -2.7377 -2.6560 -2.6560 -2.4006 -2.4006 -2.3474 -2.3474 -2.1918 -2.1918 -2.1097 -2.1097 -1.7770 -1.7770 -1.5210 -1.5210 -1.3413 -1.3413 -1.2124 -1.2124 -1.1375 -1.1375 -0.9753 -0.9753 -0.8592 -0.8592 -0.7606 -0.7606 -0.5974 -0.5974 -0.4983 -0.4983 -0.4715 -0.4715 -0.4360 -0.4360 -0.0239 -0.0239 0.0794 0.0794 0.1184 0.1184 0.4540 0.4540 0.5230 0.5230 0.6521 0.6521 0.6804 0.6804 0.7840 0.7840 0.8908 0.8908 0.9175 0.9175 0.9906 0.9906 1.0251 1.0251 1.0619 1.0619 1.0964 1.0964 4.2533 4.2533 4.4290 4.4290 4.6300 4.6300 4.7358 4.7358 5.3047 5.3047 5.4103 5.4103 7.2449 7.2449 7.5497 7.5497 8.9776 8.9777 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 0.9998 0.9998 0.9984 0.9984 0.7417 0.7417 0.1854 0.1854 0.0151 0.0151 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4690 0.1719 ( 11412 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1079 -36.1079 -36.1078 -36.1078 -33.7681 -33.7681 -33.7681 -33.7681 -33.5476 -33.5476 -33.5475 -33.5475 -19.6011 -19.6011 -19.4930 -19.4930 -17.3568 -17.3568 -17.2282 -17.2282 -17.0966 -17.0966 -17.0333 -17.0333 -16.2037 -16.2037 -16.1975 -16.1975 -15.1806 -15.1806 -15.1749 -15.1749 -15.0209 -15.0209 -15.0093 -15.0093 -14.3004 -14.3004 -14.2901 -14.2901 -6.9978 -6.9978 -6.9280 -6.9280 -5.1424 -5.1424 -5.1176 -5.1176 -4.5566 -4.5566 -4.3390 -4.3390 -3.5372 -3.5372 -3.4771 -3.4771 -3.0237 -3.0237 -2.8363 -2.8363 -2.7079 -2.7079 -2.6036 -2.6036 -2.3851 -2.3851 -2.3120 -2.3120 -2.0771 -2.0771 -1.9901 -1.9901 -1.7848 -1.7848 -1.5224 -1.5224 -1.3550 -1.3550 -1.2039 -1.2039 -1.1581 -1.1581 -0.9452 -0.9452 -0.8215 -0.8215 -0.8126 -0.8126 -0.5982 -0.5982 -0.5100 -0.5100 -0.4154 -0.4154 -0.3846 -0.3846 -0.1595 -0.1595 -0.1162 -0.1162 0.1166 0.1166 0.4528 0.4528 0.5137 0.5137 0.5723 0.5723 0.6227 0.6227 0.7649 0.7649 0.8324 0.8324 0.9462 0.9462 0.9732 0.9732 1.0077 1.0077 1.0226 1.0226 1.1022 1.1022 4.2665 4.2665 4.3987 4.3987 4.5891 4.5891 4.7392 4.7392 5.2560 5.2560 5.3717 5.3717 7.2562 7.2562 7.5807 7.5807 9.0131 9.0131 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 0.9868 0.9868 0.9116 0.9116 0.4510 0.4510 0.2147 0.2147 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4690 0.4112 ( 11439 PWs) bands (ev): -60.1601 -60.1601 -60.1600 -60.1600 -36.1080 -36.1080 -36.1079 -36.1079 -33.7682 -33.7682 -33.7681 -33.7681 -33.5477 -33.5477 -33.5474 -33.5474 -19.6019 -19.6019 -19.4934 -19.4934 -17.3576 -17.3576 -17.2280 -17.2280 -17.0966 -17.0966 -17.0328 -17.0328 -16.1939 -16.1939 -16.1889 -16.1889 -15.1847 -15.1847 -15.1749 -15.1749 -15.0307 -15.0307 -15.0204 -15.0204 -14.2971 -14.2971 -14.2892 -14.2892 -6.9885 -6.9885 -6.9283 -6.9283 -5.1268 -5.1268 -5.1033 -5.1033 -4.5338 -4.5338 -4.3542 -4.3542 -3.5395 -3.5395 -3.4587 -3.4587 -3.0092 -3.0092 -2.8525 -2.8525 -2.7437 -2.7437 -2.5465 -2.5465 -2.4103 -2.4103 -2.3171 -2.3171 -2.1410 -2.1410 -1.9853 -1.9853 -1.7693 -1.7693 -1.7312 -1.7312 -1.4044 -1.4044 -1.3211 -1.3211 -1.0294 -1.0294 -0.9399 -0.9399 -0.8680 -0.8680 -0.7731 -0.7731 -0.5029 -0.5029 -0.4491 -0.4491 -0.3644 -0.3644 -0.3499 -0.3499 -0.0937 -0.0937 -0.0611 -0.0611 0.1009 0.1009 0.4385 0.4385 0.4978 0.4978 0.5272 0.5272 0.6085 0.6085 0.7561 0.7561 0.7979 0.7979 0.8776 0.8776 0.9560 0.9560 1.0227 1.0227 1.1221 1.1221 1.1321 1.1321 4.2161 4.2161 4.4436 4.4436 4.5955 4.5955 4.7206 4.7206 5.2698 5.2698 5.3951 5.3951 7.2500 7.2500 7.5616 7.5616 8.9784 8.9784 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 0.9999 0.9999 0.9734 0.9734 0.2143 0.2143 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4690-0.3066 ( 11440 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1080 -36.1080 -36.1078 -36.1078 -33.7682 -33.7682 -33.7681 -33.7681 -33.5478 -33.5478 -33.5474 -33.5474 -19.6028 -19.6028 -19.4939 -19.4939 -17.3584 -17.3584 -17.2277 -17.2277 -17.0965 -17.0965 -17.0324 -17.0324 -16.1837 -16.1837 -16.1801 -16.1801 -15.1889 -15.1889 -15.1755 -15.1755 -15.0407 -15.0407 -15.0313 -15.0313 -14.2921 -14.2921 -14.2899 -14.2899 -6.9783 -6.9783 -6.9295 -6.9295 -5.1099 -5.1099 -5.0911 -5.0911 -4.5010 -4.5010 -4.3777 -4.3777 -3.5374 -3.5374 -3.4387 -3.4387 -2.9659 -2.9659 -2.8855 -2.8855 -2.7749 -2.7749 -2.5205 -2.5205 -2.3902 -2.3902 -2.3663 -2.3663 -2.1847 -2.1847 -2.0989 -2.0989 -1.7949 -1.7949 -1.7284 -1.7284 -1.4918 -1.4918 -1.3270 -1.3270 -0.9664 -0.9664 -0.9116 -0.9116 -0.9035 -0.9035 -0.7447 -0.7447 -0.5180 -0.5180 -0.4703 -0.4703 -0.3002 -0.3002 -0.2600 -0.2600 -0.0063 -0.0063 0.0132 0.0132 0.0824 0.0824 0.4080 0.4080 0.4183 0.4183 0.5684 0.5684 0.6059 0.6059 0.7231 0.7231 0.7625 0.7625 0.8458 0.8458 0.9683 0.9683 0.9892 0.9892 1.1790 1.1790 1.1851 1.1851 4.1779 4.1779 4.4794 4.4794 4.6043 4.6043 4.6957 4.6957 5.2890 5.2890 5.4098 5.4098 7.2462 7.2462 7.5401 7.5401 9.0045 9.0045 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 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8.8974 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 0.9995 0.9995 0.9994 0.9994 0.2155 0.2155 0.0958 0.0958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.6137 0.6137 0.6137 0.6137 0.6788 0.6788 0.6788 0.6788 0.9236 0.9236 0.9236 0.9236 0.9945 0.9945 0.9945 0.9945 1.1439 1.1439 1.1439 1.1439 4.2225 4.2225 4.2225 4.2225 4.6349 4.6349 4.6349 4.6349 5.4340 5.4340 5.4340 5.4340 7.9452 7.9452 7.9452 7.9452 8.9239 8.9239 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 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5.4027 5.4062 5.4062 7.9579 7.9579 7.9607 7.9607 9.0292 9.0310 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 0.9870 0.9870 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2345-0.3252 ( 11426 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7682 -33.7682 -33.5477 -33.5477 -33.5477 -33.5477 -19.4995 -19.4995 -19.4995 -19.4995 -17.3165 -17.3165 -17.3164 -17.3164 -17.1428 -17.1428 -17.1428 -17.1428 -16.1908 -16.1908 -16.1908 -16.1908 -15.2087 -15.2087 -15.2053 -15.2053 -15.0200 -15.0200 -15.0153 -15.0153 -14.2514 -14.2514 -14.2499 -14.2499 -6.5008 -6.5008 -6.5007 -6.5007 -5.1563 -5.1563 -5.1561 -5.1561 -4.7663 -4.7663 -4.7662 -4.7662 -3.5470 -3.5470 -3.5470 -3.5470 -2.9876 -2.9876 -2.9829 -2.9829 -2.8275 -2.8275 -2.8234 -2.8234 -2.2303 -2.2303 -2.2205 -2.2205 -2.0669 -2.0669 -2.0600 -2.0600 -1.8512 -1.8512 -1.8502 -1.8502 -1.4015 -1.4015 -1.4004 -1.4004 -1.1105 -1.1105 -1.1096 -1.1096 -0.7075 -0.7075 -0.6977 -0.6977 -0.5148 -0.5148 -0.5129 -0.5129 -0.3166 -0.3166 -0.3124 -0.3124 0.0568 0.0568 0.0586 0.0586 0.1659 0.1659 0.1679 0.1679 0.5495 0.5495 0.5521 0.5521 0.7130 0.7130 0.7150 0.7150 0.8585 0.8585 0.8703 0.8703 1.0066 1.0066 1.0149 1.0149 1.0900 1.0900 1.0924 1.0924 4.2136 4.2136 4.2139 4.2139 4.6146 4.6146 4.6147 4.6147 5.3849 5.3849 5.3870 5.3870 7.9648 7.9648 7.9664 7.9664 9.0449 9.0455 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 0.9999 0.9999 0.4695 0.4695 0.3259 0.3259 0.0019 0.0019 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 k =-0.5000-0.4690 0.1719 ( 11428 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7682 -33.7682 -33.5477 -33.5477 -33.5477 -33.5477 -19.5000 -19.5000 -19.5000 -19.5000 -17.3143 -17.3143 -17.3143 -17.3143 -17.1428 -17.1428 -17.1428 -17.1428 -16.1914 -16.1914 -16.1914 -16.1914 -15.1774 -15.1774 -15.1774 -15.1774 -15.0149 -15.0149 -15.0149 -15.0149 -14.2956 -14.2956 -14.2956 -14.2956 -6.4942 -6.4942 -6.4942 -6.4942 -5.1596 -5.1596 -5.1596 -5.1596 -4.7683 -4.7683 -4.7683 -4.7683 -3.5596 -3.5596 -3.5596 -3.5596 -2.9384 -2.9384 -2.9384 -2.9384 -2.7887 -2.7887 -2.7887 -2.7887 -2.1867 -2.1867 -2.1867 -2.1867 -2.0169 -2.0169 -2.0169 -2.0169 -1.8341 -1.8341 -1.8341 -1.8341 -1.3914 -1.3914 -1.3914 -1.3914 -1.1053 -1.1053 -1.1053 -1.1053 -0.6350 -0.6350 -0.6350 -0.6350 -0.5139 -0.5139 -0.5139 -0.5139 -0.3347 -0.3347 -0.3347 -0.3347 -0.1024 -0.1024 -0.1024 -0.1024 0.1364 0.1364 0.1364 0.1364 0.4847 0.4847 0.4847 0.4847 0.7116 0.7116 0.7116 0.7116 0.8467 0.8467 0.8467 0.8467 0.9970 0.9970 0.9970 0.9970 1.0860 1.0860 1.0860 1.0860 4.2045 4.2045 4.2045 4.2045 4.5914 4.5914 4.5914 4.5914 5.3459 5.3459 5.3459 5.3459 7.9791 7.9791 7.9791 7.9791 9.1529 9.1529 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 0.6422 0.6422 0.6422 0.6422 0.0026 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4690 0.4112 ( 11410 PWs) bands (ev): -60.1600 -60.1600 -60.1600 -60.1600 -36.1079 -36.1079 -36.1079 -36.1079 -33.7682 -33.7682 -33.7682 -33.7682 -33.5477 -33.5477 -33.5477 -33.5477 -19.5008 -19.5008 -19.5007 -19.5007 -17.3144 -17.3144 -17.3143 -17.3143 -17.1425 -17.1425 -17.1424 -17.1424 -16.1829 -16.1829 -16.1826 -16.1826 -15.1795 -15.1795 -15.1788 -15.1788 -15.0259 -15.0259 -15.0252 -15.0252 -14.2934 -14.2934 -14.2934 -14.2934 -6.4878 -6.4878 -6.4874 -6.4874 -5.1569 -5.1569 -5.1567 -5.1567 -4.7536 -4.7536 -4.7534 -4.7534 -3.5398 -3.5398 -3.5394 -3.5394 -2.9996 -2.9996 -2.9834 -2.9834 -2.6966 -2.6966 -2.6850 -2.6850 -2.3107 -2.3107 -2.2980 -2.2980 -2.0729 -2.0729 -2.0649 -2.0649 -1.8232 -1.8232 -1.8193 -1.8193 -1.4114 -1.4114 -1.4109 -1.4109 -1.1686 -1.1686 -1.1672 -1.1672 -0.6671 -0.6671 -0.6558 -0.6558 -0.3666 -0.3666 -0.3539 -0.3539 -0.2971 -0.2971 -0.2888 -0.2888 -0.0585 -0.0585 -0.0572 -0.0572 0.1541 0.1541 0.1547 0.1547 0.4623 0.4623 0.4644 0.4644 0.6510 0.6510 0.6525 0.6525 0.8522 0.8522 0.8524 0.8524 0.9560 0.9560 0.9581 0.9581 1.1343 1.1343 1.1376 1.1376 4.1994 4.1994 4.2046 4.2046 4.5822 4.5822 4.5872 4.5872 5.3611 5.3611 5.3620 5.3620 7.9709 7.9709 7.9709 7.9709 9.1360 9.1362 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 0.9735 0.9735 0.9692 0.9692 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4690-0.3066 ( 11384 PWs) bands (ev): -60.1599 -60.1599 -60.1599 -60.1599 -36.1079 -36.1079 -36.1079 -36.1079 -33.7681 -33.7681 -33.7681 -33.7681 -33.5476 -33.5476 -33.5476 -33.5476 -19.5015 -19.5015 -19.5015 -19.5015 -17.3144 -17.3144 -17.3144 -17.3144 -17.1421 -17.1421 -17.1421 -17.1421 -16.1738 -16.1738 -16.1738 -16.1738 -15.1812 -15.1812 -15.1812 -15.1812 -15.0361 -15.0361 -15.0361 -15.0361 -14.2911 -14.2911 -14.2911 -14.2911 -6.4813 -6.4813 -6.4813 -6.4813 -5.1540 -5.1540 -5.1540 -5.1540 -4.7381 -4.7381 -4.7381 -4.7381 -3.5157 -3.5157 -3.5157 -3.5157 -3.0155 -3.0155 -3.0155 -3.0155 -2.5936 -2.5936 -2.5936 -2.5936 -2.4469 -2.4469 -2.4469 -2.4469 -2.1347 -2.1347 -2.1347 -2.1347 -1.8069 -1.8069 -1.8069 -1.8069 -1.4430 -1.4430 -1.4430 -1.4430 -1.1619 -1.1619 -1.1619 -1.1619 -0.6837 -0.6837 -0.6837 -0.6837 -0.3130 -0.3130 -0.3130 -0.3130 -0.2155 -0.2155 -0.2155 -0.2155 -0.0063 -0.0063 -0.0063 -0.0063 0.1873 0.1873 0.1873 0.1873 0.4159 0.4159 0.4159 0.4159 0.6483 0.6483 0.6483 0.6483 0.8358 0.8358 0.8358 0.8358 0.8996 0.8996 0.8996 0.8996 1.1882 1.1882 1.1882 1.1882 4.2003 4.2003 4.2003 4.2003 4.5767 4.5767 4.5767 4.5767 5.3757 5.3757 5.3757 5.3757 7.9648 7.9648 7.9648 7.9648 9.1286 9.1286 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0050 ev ! total energy = -760.31138117 Ry Harris-Foulkes estimate = -760.31138117 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -540.65906595 Ry hartree contribution = 314.29347595 Ry xc contribution = -150.88513786 Ry ewald contribution = -383.05912749 Ry smearing contrib. (-TS) = -0.00152582 Ry convergence has been achieved in 28 iterations Writing output data file MoPO7.save init_run : 10.32s CPU 10.52s WALL ( 1 calls) electrons : 856.29s CPU 862.60s WALL ( 1 calls) Called by init_run: wfcinit : 9.76s CPU 9.87s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 736.92s CPU 742.30s WALL ( 28 calls) sum_band : 114.92s CPU 115.78s WALL ( 28 calls) v_of_rho : 0.45s CPU 0.46s WALL ( 29 calls) v_h : 0.03s CPU 0.05s WALL ( 29 calls) v_xc : 0.42s CPU 0.41s WALL ( 29 calls) newd : 3.48s CPU 3.53s WALL ( 29 calls) mix_rho : 0.32s CPU 0.33s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.82s WALL ( 1710 calls) cegterg : 727.06s CPU 732.08s WALL ( 840 calls) Called by sum_band: sum_band:bec : 5.80s CPU 5.86s WALL ( 840 calls) addusdens : 2.81s CPU 2.83s WALL ( 28 calls) Called by *egterg: h_psi : 467.71s CPU 471.97s WALL ( 2778 calls) s_psi : 22.48s CPU 22.52s WALL ( 2778 calls) g_psi : 0.31s CPU 0.34s WALL ( 1908 calls) cdiaghg : 180.51s CPU 181.00s WALL ( 2748 calls) cegterg:over : 27.04s CPU 27.08s WALL ( 1908 calls) cegterg:upda : 13.14s CPU 13.23s WALL ( 1908 calls) cegterg:last : 6.88s CPU 6.90s WALL ( 840 calls) cdiaghg:chol : 6.72s CPU 6.76s WALL ( 2748 calls) cdiaghg:inve : 5.61s CPU 5.52s WALL ( 2748 calls) cdiaghg:para : 16.42s CPU 16.55s WALL ( 5496 calls) Called by h_psi: h_psi:vloc : 419.91s CPU 424.14s WALL ( 2778 calls) h_psi:vnl : 47.08s CPU 47.11s WALL ( 2778 calls) add_vuspsi : 20.41s CPU 20.48s WALL ( 2778 calls) General routines calbec : 37.90s CPU 37.92s WALL ( 3618 calls) fft : 1.28s CPU 1.30s WALL ( 883 calls) ffts : 0.16s CPU 0.16s WALL ( 228 calls) fftw : 498.74s CPU 503.64s WALL ( 1400836 calls) interpolate : 0.51s CPU 0.50s WALL ( 228 calls) Parallel routines fft_scatter : 415.72s CPU 419.81s WALL ( 1401947 calls) PWSCF : 14m46.72s CPU 14m59.78s WALL This run was terminated on: 7:18:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=