Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:41 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 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 45 28 7 2717 1308 187 Max 46 29 8 2723 1332 196 Sum 3255 2017 555 195857 95043 13835 bravais-lattice index = 14 lattice parameter (alat) = 10.0925 a.u. unit-cell volume = 1988.9915 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 10.092460 celldm(2)= 1.243077 celldm(3)= 1.556481 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 1.243077 0.000000 ) a(3) = ( 0.000000 0.000000 1.556481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.804456 -0.000000 ) b(3) = ( 0.000000 0.000000 0.642475 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 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 Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.6215384 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7782407 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6215384 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7782407 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( 0.6215384 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7782407 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6215384 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7782407 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2141583), wk = 0.0333333 k( 3) = ( 0.0000000 0.2011139 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2011139 0.2141583), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4022278 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4022278 0.2141583), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2141583), wk = 0.0666667 k( 9) = ( 0.2000000 0.2011139 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2011139 0.2141583), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4022278 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4022278 0.2141583), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2141583), wk = 0.0666667 k( 15) = ( 0.4000000 0.2011139 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2011139 0.2141583), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4022278 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4022278 0.2141583), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 195857 G-vectors FFT dimensions: ( 60, 72, 96) Smooth grid: 95043 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 340, 134) NL pseudopotentials 0.94 Mb ( 170, 364) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2722) G-vector shells 0.01 Mb ( 1384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 340, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.49 Mb ( 364, 2, 134) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99502, renormalised to 112.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 21.2 secs total energy = -528.06091521 Ry Harris-Foulkes estimate = -532.44040704 Ry estimated scf accuracy < 6.01130711 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 36.7 secs total energy = -529.30931624 Ry Harris-Foulkes estimate = -532.35796287 Ry estimated scf accuracy < 6.31126788 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 44.9 secs total energy = -529.91658715 Ry Harris-Foulkes estimate = -530.15380197 Ry estimated scf accuracy < 0.86091408 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-04, avg # of iterations = 4.0 total cpu time spent up to now is 62.3 secs total energy = -530.71238997 Ry Harris-Foulkes estimate = -530.79144869 Ry estimated scf accuracy < 0.22633177 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 1.6 total cpu time spent up to now is 71.0 secs total energy = -530.68903259 Ry Harris-Foulkes estimate = -530.72201111 Ry estimated scf accuracy < 0.07640720 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 4.2 total cpu time spent up to now is 87.7 secs total energy = -530.72365232 Ry Harris-Foulkes estimate = -530.73736260 Ry estimated scf accuracy < 0.02913301 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 99.5 secs total energy = -530.72521651 Ry Harris-Foulkes estimate = -530.72693701 Ry estimated scf accuracy < 0.00383080 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 5.3 total cpu time spent up to now is 119.1 secs total energy = -530.72927347 Ry Harris-Foulkes estimate = -530.72995964 Ry estimated scf accuracy < 0.00248683 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 1.7 total cpu time spent up to now is 127.8 secs total energy = -530.72877498 Ry Harris-Foulkes estimate = -530.72932916 Ry estimated scf accuracy < 0.00123518 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 142.6 secs total energy = -530.72923380 Ry Harris-Foulkes estimate = -530.72928845 Ry estimated scf accuracy < 0.00013538 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.1 total cpu time spent up to now is 153.2 secs total energy = -530.72923731 Ry Harris-Foulkes estimate = -530.72924851 Ry estimated scf accuracy < 0.00002579 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 170.2 secs total energy = -530.72925356 Ry Harris-Foulkes estimate = -530.72925713 Ry estimated scf accuracy < 0.00001390 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.1 total cpu time spent up to now is 178.3 secs total energy = -530.72925184 Ry Harris-Foulkes estimate = -530.72925380 Ry estimated scf accuracy < 0.00000744 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 190.2 secs total energy = -530.72925332 Ry Harris-Foulkes estimate = -530.72925329 Ry estimated scf accuracy < 0.00000059 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 3.2 total cpu time spent up to now is 200.5 secs total energy = -530.72925317 Ry Harris-Foulkes estimate = -530.72925340 Ry estimated scf accuracy < 0.00000063 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 3.1 total cpu time spent up to now is 210.4 secs total energy = -530.72925316 Ry Harris-Foulkes estimate = -530.72925323 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 4.2 total cpu time spent up to now is 229.5 secs total energy = -530.72925331 Ry Harris-Foulkes estimate = -530.72925330 Ry estimated scf accuracy < 0.00000013 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 237.5 secs total energy = -530.72925329 Ry Harris-Foulkes estimate = -530.72925331 Ry estimated scf accuracy < 0.00000015 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 245.6 secs total energy = -530.72925328 Ry Harris-Foulkes estimate = -530.72925329 Ry estimated scf accuracy < 0.00000012 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 254.1 secs total energy = -530.72925326 Ry Harris-Foulkes estimate = -530.72925328 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-11, avg # of iterations = 1.0 total cpu time spent up to now is 262.2 secs total energy = -530.72925325 Ry Harris-Foulkes estimate = -530.72925327 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 3.7 total cpu time spent up to now is 276.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11857 PWs) bands (ev): -19.5901 -19.5901 -19.5415 -19.5415 -18.2127 -18.2127 -18.1999 -18.1999 -16.7739 -16.7739 -16.7092 -16.7092 -16.2397 -16.2397 -16.0992 -16.0992 -16.0129 -16.0129 -16.0098 -16.0098 -15.9054 -15.9054 -15.8849 -15.8849 -15.8772 -15.8772 -15.8550 -15.8550 -8.3834 -8.3834 -8.3702 -8.3702 -5.8476 -5.8476 -5.7556 -5.7556 -4.1735 -4.1735 -4.0246 -4.0246 -4.0172 -4.0172 -3.9578 -3.9578 -3.9519 -3.9519 -3.8860 -3.8860 -3.4039 -3.4039 -3.3079 -3.3079 -3.1974 -3.1974 -3.1738 -3.1738 -1.9900 -1.9900 -1.6498 -1.6498 -1.6097 -1.6097 -1.4913 -1.4913 -1.3621 -1.3621 -1.2188 -1.2188 -1.2037 -1.2037 -0.9822 -0.9822 -0.7891 -0.7891 -0.6640 -0.6640 -0.4732 -0.4732 -0.4566 -0.4566 -0.3798 -0.3798 -0.0857 -0.0857 0.0806 0.0806 0.1155 0.1155 0.1788 0.1788 0.1813 0.1813 0.9139 0.9139 0.9493 0.9493 1.3717 1.3717 1.4222 1.4222 1.4360 1.4360 1.5054 1.5054 1.6418 1.6418 1.6439 1.6439 1.6597 1.6597 1.9779 1.9779 6.3329 6.3329 6.5275 6.5275 6.7708 6.7708 6.9891 6.9891 7.2436 7.2436 7.4692 7.4692 8.0371 8.0371 9.4567 9.4567 10.4226 10.4226 10.7030 10.7030 10.7795 10.7795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2142 ( 11866 PWs) bands (ev): -19.5666 -19.5666 -19.5418 -19.5418 -18.2486 -18.2486 -18.2413 -18.2413 -16.7361 -16.7361 -16.7024 -16.7024 -16.1609 -16.1609 -16.0789 -16.0789 -16.0123 -16.0123 -16.0108 -16.0108 -15.9379 -15.9379 -15.9221 -15.9221 -15.8728 -15.8728 -15.8622 -15.8622 -8.4605 -8.4605 -8.4544 -8.4544 -5.5842 -5.5842 -5.4734 -5.4734 -4.7319 -4.7319 -4.5709 -4.5709 -4.0161 -4.0161 -4.0133 -4.0133 -3.6708 -3.6708 -3.6158 -3.6158 -3.3585 -3.3585 -3.2489 -3.2489 -3.0780 -3.0780 -2.9449 -2.9449 -1.8853 -1.8853 -1.7068 -1.7068 -1.6398 -1.6398 -1.4762 -1.4762 -1.3655 -1.3655 -1.2975 -1.2975 -1.1464 -1.1464 -1.1203 -1.1203 -0.8049 -0.8049 -0.6263 -0.6263 -0.4626 -0.4626 -0.3822 -0.3822 -0.2621 -0.2621 -0.1233 -0.1233 0.0089 0.0089 0.0170 0.0170 0.0887 0.0887 0.4073 0.4073 0.6122 0.6122 0.7601 0.7601 1.3721 1.3721 1.4170 1.4170 1.4805 1.4805 1.5293 1.5293 1.5785 1.5785 1.5863 1.5863 1.7740 1.7740 1.9238 1.9238 6.5489 6.5489 6.5872 6.5872 6.8158 6.8158 7.1339 7.1339 7.1726 7.1726 7.4105 7.4105 8.3947 8.3947 9.2435 9.2435 10.1491 10.1491 10.6055 10.6055 10.6488 10.6488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2011-0.0000 ( 11866 PWs) bands (ev): -19.5654 -19.5654 -19.5298 -19.5298 -18.2674 -18.2674 -18.2607 -18.2607 -16.7259 -16.7259 -16.6727 -16.6727 -16.1882 -16.1882 -16.0722 -16.0722 -16.0263 -16.0263 -16.0253 -16.0253 -15.9339 -15.9339 -15.9145 -15.9145 -15.8589 -15.8589 -15.8454 -15.8454 -8.4798 -8.4798 -8.4688 -8.4688 -5.6412 -5.6412 -5.5297 -5.5297 -4.4863 -4.4863 -4.3536 -4.3536 -4.2232 -4.2232 -4.1978 -4.1978 -3.6687 -3.6687 -3.5900 -3.5900 -3.3320 -3.3320 -3.2517 -3.2517 -3.0158 -3.0158 -2.9283 -2.9283 -1.8691 -1.8691 -1.5914 -1.5914 -1.5760 -1.5760 -1.5073 -1.5073 -1.3487 -1.3487 -1.3062 -1.3062 -1.2964 -1.2964 -1.1553 -1.1553 -0.7910 -0.7910 -0.5632 -0.5632 -0.4091 -0.4091 -0.4060 -0.4060 -0.2307 -0.2307 -0.2006 -0.2006 -0.1534 -0.1534 0.0120 0.0120 0.0461 0.0461 0.2992 0.2992 0.6628 0.6628 0.8972 0.8972 1.2206 1.2206 1.3512 1.3512 1.4122 1.4122 1.4821 1.4821 1.6752 1.6752 1.6946 1.6946 1.8900 1.8900 1.9581 1.9581 6.4774 6.4774 6.5901 6.5901 6.8102 6.8102 7.0951 7.0951 7.1680 7.1680 7.4423 7.4423 8.3685 8.3685 9.7438 9.7438 10.2921 10.2921 10.5088 10.5088 10.8913 10.8916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2011 0.2142 ( 11896 PWs) bands (ev): -19.5447 -19.5447 -19.5265 -19.5265 -18.3023 -18.3023 -18.2975 -18.2975 -16.6848 -16.6848 -16.6518 -16.6518 -16.1897 -16.1897 -16.0913 -16.0913 -16.0260 -16.0260 -16.0255 -16.0255 -15.9441 -15.9441 -15.8803 -15.8803 -15.8555 -15.8555 -15.8470 -15.8470 -8.5616 -8.5616 -8.5504 -8.5504 -5.3960 -5.3960 -5.2048 -5.2048 -4.8466 -4.8466 -4.4102 -4.4102 -4.2202 -4.2202 -4.2059 -4.2059 -4.0322 -4.0322 -3.7105 -3.7105 -3.0006 -3.0006 -2.9563 -2.9563 -2.9163 -2.9163 -2.8315 -2.8315 -1.8317 -1.8317 -1.6718 -1.6718 -1.6047 -1.6047 -1.5075 -1.5075 -1.4610 -1.4610 -1.3516 -1.3516 -1.3105 -1.3105 -1.1034 -1.1034 -0.8002 -0.8002 -0.6979 -0.6979 -0.6359 -0.6359 -0.3368 -0.3368 -0.1957 -0.1957 -0.1484 -0.1484 -0.0939 -0.0939 -0.0709 -0.0709 0.1247 0.1247 0.4815 0.4815 0.6224 0.6224 0.7908 0.7908 1.2457 1.2457 1.2896 1.2896 1.4014 1.4014 1.4485 1.4485 1.5470 1.5470 1.7655 1.7655 1.8836 1.8836 1.8884 1.8884 6.5696 6.5696 6.6268 6.6268 6.9071 6.9071 7.1446 7.1446 7.2320 7.2320 7.4037 7.4037 8.6981 8.6981 9.4877 9.4877 10.2514 10.2514 10.4042 10.4042 10.8158 10.8158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4022 0.0000 ( 11904 PWs) bands (ev): -19.5284 -19.5284 -19.5284 -19.5284 -18.3199 -18.3199 -18.3199 -18.3199 -16.6630 -16.6630 -16.6630 -16.6630 -16.0671 -16.0671 -16.0671 -16.0671 -16.0381 -16.0381 -16.0381 -16.0381 -15.9748 -15.9748 -15.9748 -15.9748 -15.8396 -15.8396 -15.8396 -15.8396 -8.5640 -8.5640 -8.5640 -8.5640 -5.3036 -5.3036 -5.3036 -5.3036 -4.7063 -4.7063 -4.7063 -4.7063 -4.3367 -4.3367 -4.3367 -4.3367 -3.4338 -3.4338 -3.4338 -3.4338 -3.3694 -3.3694 -3.3694 -3.3694 -2.6817 -2.6817 -2.6817 -2.6817 -1.6403 -1.6403 -1.6403 -1.6403 -1.6100 -1.6100 -1.6100 -1.6100 -1.5057 -1.5057 -1.5057 -1.5057 -1.0432 -1.0432 -1.0432 -1.0432 -0.7284 -0.7284 -0.7284 -0.7284 -0.3821 -0.3821 -0.3821 -0.3821 -0.3326 -0.3326 -0.3326 -0.3326 -0.1882 -0.1882 -0.1882 -0.1882 0.2428 0.2428 0.2428 0.2428 0.6649 0.6649 0.6649 0.6649 1.1014 1.1014 1.1014 1.1014 1.4808 1.4808 1.4808 1.4808 1.8203 1.8203 1.8203 1.8203 1.9136 1.9136 1.9136 1.9136 6.6427 6.6427 6.6427 6.6427 6.9658 6.9658 6.9658 6.9658 7.3059 7.3059 7.3059 7.3059 9.2104 9.2104 9.2104 9.2104 10.3748 10.3748 10.3748 10.3748 11.1717 11.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4022 0.2142 ( 11892 PWs) bands (ev): -19.5159 -19.5159 -19.5159 -19.5159 -18.3536 -18.3536 -18.3536 -18.3536 -16.6189 -16.6189 -16.6189 -16.6189 -16.1693 -16.1693 -16.1693 -16.1693 -16.0379 -16.0379 -16.0379 -16.0379 -15.8859 -15.8859 -15.8859 -15.8859 -15.8381 -15.8381 -15.8381 -15.8381 -8.6474 -8.6474 -8.6474 -8.6474 -5.0849 -5.0849 -5.0849 -5.0849 -4.6067 -4.6067 -4.6067 -4.6067 -4.3426 -4.3426 -4.3426 -4.3426 -4.0721 -4.0721 -4.0721 -4.0721 -2.7874 -2.7874 -2.7874 -2.7874 -2.6274 -2.6274 -2.6274 -2.6274 -1.7628 -1.7628 -1.7628 -1.7628 -1.6516 -1.6516 -1.6516 -1.6516 -1.4787 -1.4787 -1.4787 -1.4787 -1.1097 -1.1097 -1.1097 -1.1097 -0.8435 -0.8435 -0.8435 -0.8435 -0.5873 -0.5873 -0.5873 -0.5873 -0.2578 -0.2578 -0.2578 -0.2578 -0.1402 -0.1402 -0.1402 -0.1402 0.4326 0.4326 0.4326 0.4326 0.7423 0.7423 0.7423 0.7423 1.1996 1.1996 1.1996 1.1996 1.3509 1.3509 1.3509 1.3509 1.6274 1.6274 1.6274 1.6274 1.9558 1.9558 1.9558 1.9558 6.6230 6.6230 6.6230 6.6230 7.0825 7.0825 7.0825 7.0825 7.3429 7.3429 7.3429 7.3429 9.4524 9.4524 9.4524 9.4524 10.0767 10.0767 10.0767 10.0767 11.2245 11.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11859 PWs) bands (ev): -19.5742 -19.5742 -19.5346 -19.5346 -18.2310 -18.2310 -18.2210 -18.2210 -16.7515 -16.7515 -16.6900 -16.6900 -16.2400 -16.2400 -16.0920 -16.0920 -15.9894 -15.9894 -15.9780 -15.9780 -15.9358 -15.9358 -15.9230 -15.9230 -15.8878 -15.8878 -15.8728 -15.8728 -8.4377 -8.4377 -8.4265 -8.4265 -5.6927 -5.6927 -5.5879 -5.5879 -4.4631 -4.4631 -4.4493 -4.4493 -4.2116 -4.2116 -3.9822 -3.9822 -3.5400 -3.5400 -3.3755 -3.3755 -3.3627 -3.3627 -3.2104 -3.2104 -3.1553 -3.1553 -3.0856 -3.0856 -1.8761 -1.8761 -1.4676 -1.4676 -1.4637 -1.4637 -1.4498 -1.4498 -1.4188 -1.4188 -1.3062 -1.3062 -1.2782 -1.2782 -1.1087 -1.1087 -0.7649 -0.7649 -0.5808 -0.5808 -0.5490 -0.5490 -0.4321 -0.4321 -0.1992 -0.1992 -0.1592 -0.1592 -0.0907 -0.0907 -0.0190 -0.0190 0.0287 0.0287 0.2680 0.2680 0.7706 0.7706 0.8495 0.8495 1.0840 1.0840 1.2981 1.2981 1.3722 1.3722 1.3913 1.3913 1.5193 1.5193 1.5257 1.5257 1.5987 1.5987 1.8759 1.8759 6.5955 6.5955 6.8388 6.8388 6.9940 6.9940 7.0149 7.0149 7.3094 7.3094 7.4107 7.4107 8.3638 8.3638 9.7101 9.7101 10.4264 10.4264 10.5417 10.5417 10.7927 10.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2142 ( 11860 PWs) bands (ev): -19.5528 -19.5528 -19.5324 -19.5324 -18.2665 -18.2665 -18.2608 -18.2608 -16.7109 -16.7109 -16.6775 -16.6775 -16.1874 -16.1874 -16.1038 -16.1038 -15.9949 -15.9949 -15.9923 -15.9923 -15.9441 -15.9441 -15.9275 -15.9275 -15.8807 -15.8807 -15.8714 -15.8714 -8.5159 -8.5159 -8.5109 -8.5109 -5.4119 -5.4119 -5.2823 -5.2823 -4.7770 -4.7770 -4.6582 -4.6582 -4.2289 -4.2289 -4.1812 -4.1812 -3.5901 -3.5901 -3.4526 -3.4526 -3.1984 -3.1984 -3.1389 -3.1389 -2.9229 -2.9229 -2.8404 -2.8404 -1.8230 -1.8230 -1.7307 -1.7307 -1.4609 -1.4609 -1.4316 -1.4316 -1.2942 -1.2942 -1.2906 -1.2906 -1.2530 -1.2530 -1.1206 -1.1206 -0.8954 -0.8954 -0.6034 -0.6034 -0.5483 -0.5483 -0.4313 -0.4313 -0.2834 -0.2834 -0.2126 -0.2126 -0.0368 -0.0368 0.0292 0.0292 0.0389 0.0389 0.3804 0.3804 0.6497 0.6497 0.7238 0.7238 1.1036 1.1036 1.1756 1.1756 1.2843 1.2843 1.4206 1.4206 1.4996 1.4996 1.5254 1.5254 1.7238 1.7238 1.8054 1.8054 6.8087 6.8087 6.8584 6.8584 6.9990 6.9990 7.1494 7.1494 7.2658 7.2658 7.3780 7.3780 8.7075 8.7075 9.5248 9.5248 10.1241 10.1241 10.3751 10.3751 10.8083 10.8083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2011-0.0000 ( 11877 PWs) bands (ev): -19.5586 -19.5586 -19.5300 -19.5300 -18.2605 -18.2605 -18.2536 -18.2536 -16.7218 -16.7218 -16.6752 -16.6752 -16.2005 -16.2005 -16.0828 -16.0828 -16.0115 -16.0115 -16.0002 -16.0002 -15.9322 -15.9322 -15.9116 -15.9116 -15.8928 -15.8928 -15.8789 -15.8789 -8.4723 -8.4723 -8.4630 -8.4630 -5.6107 -5.6107 -5.5273 -5.5273 -4.5712 -4.5712 -4.5530 -4.5530 -4.1179 -4.1179 -3.9678 -3.9678 -3.6059 -3.6059 -3.5436 -3.5436 -3.2706 -3.2706 -3.2275 -3.2275 -2.9560 -2.9560 -2.9421 -2.9421 -1.8650 -1.8650 -1.5909 -1.5909 -1.5210 -1.5210 -1.4143 -1.4143 -1.4045 -1.4045 -1.2781 -1.2781 -1.1558 -1.1558 -1.0255 -1.0255 -0.9061 -0.9061 -0.7198 -0.7198 -0.4361 -0.4361 -0.4325 -0.4325 -0.3444 -0.3444 -0.1624 -0.1624 -0.0742 -0.0742 -0.0052 -0.0052 0.0917 0.0917 0.4258 0.4258 0.4310 0.4310 0.7195 0.7195 0.9857 0.9857 1.2859 1.2859 1.4168 1.4168 1.4950 1.4950 1.5444 1.5444 1.5599 1.5599 1.7675 1.7675 1.8264 1.8264 6.6749 6.6749 6.8255 6.8255 6.8795 6.8795 7.2044 7.2044 7.2365 7.2365 7.3884 7.3884 8.6479 8.6479 9.7458 9.7458 10.3800 10.3800 10.4627 10.4627 10.8590 10.8590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2011 0.2142 ( 11873 PWs) bands (ev): -19.5396 -19.5396 -19.5249 -19.5249 -18.2954 -18.2954 -18.2913 -18.2913 -16.6799 -16.6799 -16.6522 -16.6522 -16.1952 -16.1952 -16.1253 -16.1253 -15.9922 -15.9922 -15.9811 -15.9811 -15.9583 -15.9583 -15.9221 -15.9221 -15.8705 -15.8705 -15.8626 -15.8626 -8.5525 -8.5525 -8.5467 -8.5467 -5.3297 -5.3297 -5.2127 -5.2127 -4.7923 -4.7923 -4.6730 -4.6730 -4.3055 -4.3055 -4.2571 -4.2571 -3.5405 -3.5405 -3.4233 -3.4233 -3.2480 -3.2480 -3.1515 -3.1515 -2.7439 -2.7439 -2.7230 -2.7230 -1.8133 -1.8133 -1.7079 -1.7079 -1.5796 -1.5796 -1.4296 -1.4296 -1.3966 -1.3966 -1.3136 -1.3136 -1.2705 -1.2705 -0.9528 -0.9528 -0.9422 -0.9422 -0.6911 -0.6911 -0.5641 -0.5641 -0.4462 -0.4462 -0.3481 -0.3481 -0.2353 -0.2353 -0.1080 -0.1080 0.0241 0.0241 0.1041 0.1041 0.5633 0.5633 0.5868 0.5868 0.6192 0.6192 0.9955 0.9955 1.1968 1.1968 1.2728 1.2728 1.4271 1.4271 1.5194 1.5194 1.6225 1.6225 1.7667 1.7667 1.7820 1.7820 6.8185 6.8185 6.8690 6.8690 7.0176 7.0176 7.2098 7.2098 7.2408 7.2408 7.3508 7.3508 8.9676 8.9676 9.6935 9.6935 10.1385 10.1385 10.4669 10.4669 10.7478 10.7479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4022 0.0000 ( 11868 PWs) bands (ev): -19.5338 -19.5338 -19.5338 -19.5338 -18.2897 -18.2897 -18.2854 -18.2854 -16.6783 -16.6783 -16.6781 -16.6781 -16.1182 -16.1182 -16.1175 -16.1175 -16.0047 -16.0047 -16.0011 -16.0011 -15.9563 -15.9563 -15.9557 -15.9557 -15.8792 -15.8792 -15.8671 -15.8671 -8.5053 -8.5053 -8.4984 -8.4984 -5.5096 -5.5096 -5.5094 -5.5094 -4.5576 -4.5576 -4.5515 -4.5515 -4.1972 -4.1972 -4.1962 -4.1962 -3.4278 -3.4278 -3.3993 -3.3993 -3.3020 -3.3020 -3.2956 -3.2956 -2.8766 -2.8766 -2.8723 -2.8723 -1.6341 -1.6341 -1.6262 -1.6262 -1.5655 -1.5655 -1.5618 -1.5618 -1.4538 -1.4538 -1.4467 -1.4467 -1.1186 -1.1186 -1.0991 -1.0991 -0.6324 -0.6324 -0.6280 -0.6280 -0.4283 -0.4283 -0.4275 -0.4275 -0.2766 -0.2766 -0.2612 -0.2612 -0.1165 -0.1165 -0.1142 -0.1142 0.0873 0.0873 0.0938 0.0938 0.6637 0.6637 0.6675 0.6675 0.9937 0.9937 1.0006 1.0006 1.4781 1.4781 1.4790 1.4790 1.6928 1.6928 1.6930 1.6930 1.7828 1.7828 1.7843 1.7843 6.7975 6.7975 6.8359 6.8359 6.9444 6.9444 6.9604 6.9604 7.3441 7.3441 7.3840 7.3840 9.3991 9.3991 9.4016 9.4016 10.1275 10.1275 10.1364 10.1364 11.0120 11.0130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4022 0.2142 ( 11906 PWs) bands (ev): -19.5215 -19.5215 -19.5215 -19.5215 -18.3237 -18.3237 -18.3216 -18.3216 -16.6387 -16.6387 -16.6386 -16.6386 -16.1747 -16.1747 -16.1740 -16.1740 -15.9977 -15.9977 -15.9970 -15.9970 -15.9195 -15.9195 -15.9145 -15.9145 -15.8723 -15.8723 -15.8628 -15.8628 -8.5863 -8.5863 -8.5829 -8.5829 -5.2228 -5.2228 -5.2213 -5.2213 -4.7398 -4.7398 -4.7345 -4.7345 -4.2480 -4.2480 -4.2474 -4.2474 -3.7069 -3.7069 -3.7032 -3.7032 -2.8886 -2.8886 -2.8689 -2.8689 -2.7796 -2.7796 -2.7677 -2.7677 -1.6997 -1.6997 -1.6934 -1.6934 -1.6135 -1.6135 -1.6118 -1.6118 -1.3750 -1.3750 -1.3740 -1.3740 -1.2504 -1.2504 -1.2411 -1.2411 -0.7395 -0.7395 -0.7371 -0.7371 -0.5173 -0.5173 -0.5137 -0.5137 -0.2453 -0.2453 -0.2416 -0.2416 -0.0808 -0.0808 -0.0792 -0.0792 0.2675 0.2675 0.2690 0.2690 0.5970 0.5970 0.5996 0.5996 1.1373 1.1373 1.1391 1.1391 1.3219 1.3219 1.3260 1.3260 1.5568 1.5568 1.5601 1.5601 1.8311 1.8311 1.8315 1.8315 6.8559 6.8559 6.8728 6.8728 7.0860 7.0860 7.1165 7.1165 7.2945 7.2945 7.3352 7.3352 9.6452 9.6452 9.6475 9.6475 10.1592 10.1592 10.1601 10.1601 10.7544 10.7565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11872 PWs) bands (ev): -19.5434 -19.5434 -19.5281 -19.5281 -18.2586 -18.2586 -18.2549 -18.2549 -16.6976 -16.6976 -16.6657 -16.6657 -16.2126 -16.2126 -16.0969 -16.0969 -16.0625 -16.0625 -16.0074 -16.0074 -15.9576 -15.9576 -15.9474 -15.9474 -15.8566 -15.8566 -15.8453 -15.8453 -8.5237 -8.5237 -8.5191 -8.5191 -5.3793 -5.3793 -5.3031 -5.3031 -4.6976 -4.6976 -4.6923 -4.6923 -4.2902 -4.2902 -4.1568 -4.1568 -3.4197 -3.4197 -3.3490 -3.3490 -3.1767 -3.1767 -3.1102 -3.1102 -2.6950 -2.6950 -2.6551 -2.6551 -1.7861 -1.7861 -1.7264 -1.7264 -1.4150 -1.4150 -1.3998 -1.3998 -1.3211 -1.3211 -1.1323 -1.1323 -1.1046 -1.1046 -1.0995 -1.0995 -0.9084 -0.9084 -0.8106 -0.8106 -0.5759 -0.5759 -0.4410 -0.4410 -0.1848 -0.1848 -0.1598 -0.1598 -0.0724 -0.0724 -0.0231 -0.0231 -0.0188 -0.0188 0.3605 0.3605 0.3999 0.3999 0.5213 0.5213 0.5903 0.5903 0.7029 0.7029 1.1864 1.1864 1.2313 1.2313 1.5312 1.5312 1.5519 1.5519 1.5776 1.5776 1.7209 1.7209 7.0278 7.0278 7.0807 7.0807 7.2133 7.2133 7.2628 7.2628 7.3843 7.3843 7.4302 7.4302 9.1943 9.1943 10.0434 10.0434 10.4045 10.4045 10.4353 10.4353 10.6543 10.6543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2142 ( 11863 PWs) bands (ev): -19.5275 -19.5275 -19.5196 -19.5196 -18.2940 -18.2940 -18.2919 -18.2919 -16.6524 -16.6524 -16.6328 -16.6328 -16.2142 -16.2142 -16.1557 -16.1557 -16.0758 -16.0758 -16.0515 -16.0515 -15.8999 -15.8999 -15.8918 -15.8918 -15.8578 -15.8578 -15.8487 -15.8487 -8.6047 -8.6047 -8.6027 -8.6027 -5.1281 -5.1281 -5.0689 -5.0689 -4.6710 -4.6710 -4.6308 -4.6308 -4.3368 -4.3368 -4.2118 -4.2118 -3.9043 -3.9043 -3.8514 -3.8514 -2.6855 -2.6855 -2.6659 -2.6659 -2.6248 -2.6248 -2.6024 -2.6024 -1.8577 -1.8577 -1.8049 -1.8049 -1.5766 -1.5766 -1.5229 -1.5229 -1.1802 -1.1802 -1.1272 -1.1272 -1.0684 -1.0684 -1.0522 -1.0522 -0.9125 -0.9125 -0.7738 -0.7738 -0.5537 -0.5537 -0.4689 -0.4689 -0.4372 -0.4372 -0.3641 -0.3641 -0.1446 -0.1446 -0.1278 -0.1278 0.2573 0.2573 0.3757 0.3757 0.5576 0.5576 0.5893 0.5893 0.5954 0.5954 0.6113 0.6113 1.1950 1.1950 1.2837 1.2837 1.3714 1.3714 1.5013 1.5013 1.6288 1.6288 1.6694 1.6694 6.9892 6.9892 7.0599 7.0599 7.2438 7.2438 7.3317 7.3317 7.4875 7.4875 7.5310 7.5310 9.4870 9.4870 10.0898 10.0898 10.1632 10.1632 10.2473 10.2473 10.6524 10.6524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2011-0.0000 ( 11882 PWs) bands (ev): -19.5446 -19.5446 -19.5338 -19.5338 -18.2474 -18.2474 -18.2414 -18.2414 -16.7017 -16.7017 -16.6803 -16.6803 -16.1994 -16.1994 -16.1200 -16.1200 -16.0648 -16.0648 -16.0300 -16.0300 -15.9341 -15.9341 -15.9181 -15.9181 -15.8697 -15.8697 -15.8604 -15.8604 -8.4683 -8.4683 -8.4602 -8.4602 -5.5908 -5.5908 -5.5670 -5.5670 -4.4967 -4.4967 -4.4124 -4.4124 -4.1603 -4.1603 -3.9803 -3.9803 -3.5466 -3.5466 -3.4965 -3.4965 -3.2126 -3.2126 -3.1491 -3.1491 -2.8994 -2.8994 -2.8306 -2.8306 -1.7602 -1.7602 -1.6003 -1.6003 -1.5875 -1.5875 -1.4606 -1.4606 -1.2625 -1.2625 -1.2195 -1.2195 -1.0680 -1.0680 -0.9253 -0.9253 -0.7210 -0.7210 -0.6751 -0.6751 -0.4899 -0.4899 -0.3726 -0.3726 -0.3408 -0.3408 -0.2218 -0.2218 -0.1592 -0.1592 -0.1209 -0.1209 -0.0286 -0.0286 0.0077 0.0077 0.3515 0.3515 0.4572 0.4572 0.8057 0.8057 1.0610 1.0610 1.3881 1.3881 1.4244 1.4244 1.4519 1.4519 1.5041 1.5041 1.6388 1.6388 1.6532 1.6532 6.7812 6.7812 6.9138 6.9138 7.1403 7.1403 7.2889 7.2889 7.4738 7.4738 7.5324 7.5324 9.3371 9.3371 9.6899 9.6899 10.0691 10.0691 10.4738 10.4738 11.1090 11.1091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2011 0.2142 ( 11862 PWs) bands (ev): -19.5298 -19.5298 -19.5243 -19.5243 -18.2828 -18.2828 -18.2798 -18.2798 -16.6611 -16.6611 -16.6477 -16.6477 -16.2013 -16.2013 -16.1626 -16.1626 -16.0584 -16.0584 -16.0300 -16.0300 -15.9305 -15.9305 -15.8943 -15.8943 -15.8652 -15.8652 -15.8584 -15.8584 -8.5497 -8.5497 -8.5424 -8.5424 -5.3561 -5.3561 -5.2224 -5.2224 -4.8376 -4.8376 -4.4582 -4.4582 -4.2533 -4.2533 -4.1534 -4.1534 -3.7144 -3.7144 -3.4817 -3.4817 -3.0296 -3.0296 -2.9619 -2.9619 -2.6988 -2.6988 -2.6524 -2.6524 -1.7538 -1.7538 -1.7000 -1.7000 -1.5891 -1.5891 -1.4769 -1.4769 -1.3406 -1.3406 -1.2824 -1.2824 -1.0430 -1.0430 -0.9073 -0.9073 -0.7595 -0.7595 -0.6411 -0.6411 -0.5739 -0.5739 -0.5161 -0.5161 -0.3873 -0.3873 -0.2990 -0.2990 -0.1649 -0.1649 -0.1098 -0.1098 0.0434 0.0434 0.2035 0.2035 0.3436 0.3436 0.5062 0.5062 0.8893 0.8893 0.8944 0.8944 1.2318 1.2318 1.3006 1.3006 1.3948 1.3948 1.5271 1.5271 1.6483 1.6483 1.7356 1.7356 6.9159 6.9159 7.0344 7.0344 7.2507 7.2507 7.3271 7.3271 7.3756 7.3756 7.5174 7.5174 9.5994 9.5994 9.9174 9.9174 10.0851 10.0851 10.4621 10.4621 10.6720 10.6720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4022 0.0000 ( 11884 PWs) bands (ev): -19.5427 -19.5427 -19.5427 -19.5427 -18.2357 -18.2357 -18.2281 -18.2281 -16.7009 -16.7009 -16.7004 -16.7004 -16.1695 -16.1695 -16.1653 -16.1653 -16.0488 -16.0488 -16.0431 -16.0431 -15.9172 -15.9172 -15.9044 -15.9044 -15.8806 -15.8806 -15.8777 -15.8777 -8.4087 -8.4087 -8.3978 -8.3978 -5.7597 -5.7597 -5.7595 -5.7595 -4.1848 -4.1848 -4.1737 -4.1737 -4.0096 -4.0096 -4.0062 -4.0062 -3.6050 -3.6050 -3.5551 -3.5551 -3.2400 -3.2400 -3.2216 -3.2216 -3.1155 -3.1155 -3.0974 -3.0974 -1.8105 -1.8105 -1.8050 -1.8050 -1.3705 -1.3705 -1.3625 -1.3625 -1.2435 -1.2435 -1.2402 -1.2402 -0.9100 -0.9100 -0.8847 -0.8847 -0.7071 -0.7071 -0.7049 -0.7049 -0.4068 -0.4068 -0.3988 -0.3988 -0.3145 -0.3145 -0.2984 -0.2984 -0.1832 -0.1832 -0.1738 -0.1738 0.0037 0.0037 0.0183 0.0183 0.2083 0.2083 0.2113 0.2113 1.2110 1.2110 1.2157 1.2157 1.4318 1.4318 1.4364 1.4364 1.5375 1.5375 1.5394 1.5394 1.6136 1.6136 1.6187 1.6187 6.6641 6.6641 6.7228 6.7228 7.1482 7.1482 7.1609 7.1609 7.5559 7.5559 7.6087 7.6087 9.4292 9.4292 9.4371 9.4371 10.2277 10.2277 10.2287 10.2287 11.1450 11.1467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4022 0.2142 ( 11842 PWs) bands (ev): -19.5305 -19.5305 -19.5305 -19.5305 -18.2713 -18.2713 -18.2677 -18.2677 -16.6665 -16.6665 -16.6663 -16.6663 -16.1775 -16.1775 -16.1753 -16.1753 -16.0301 -16.0301 -16.0259 -16.0259 -15.9299 -15.9299 -15.9224 -15.9224 -15.8731 -15.8731 -15.8713 -15.8713 -8.4876 -8.4876 -8.4823 -8.4823 -5.4858 -5.4858 -5.4845 -5.4845 -4.6685 -4.6685 -4.6607 -4.6607 -3.9991 -3.9991 -3.9980 -3.9980 -3.3491 -3.3491 -3.3240 -3.3240 -3.2478 -3.2478 -3.2396 -3.2396 -2.8971 -2.8971 -2.8905 -2.8905 -1.6281 -1.6281 -1.6243 -1.6243 -1.5449 -1.5449 -1.5343 -1.5343 -1.3295 -1.3295 -1.3275 -1.3275 -0.9627 -0.9627 -0.9555 -0.9555 -0.7480 -0.7480 -0.7377 -0.7377 -0.4738 -0.4738 -0.4698 -0.4698 -0.3115 -0.3115 -0.3105 -0.3105 -0.1095 -0.1095 -0.1070 -0.1070 0.1130 0.1130 0.1171 0.1171 0.2557 0.2557 0.2589 0.2589 0.9354 0.9354 0.9405 0.9405 1.3961 1.3961 1.3993 1.3993 1.5836 1.5836 1.5864 1.5864 1.6274 1.6274 1.6277 1.6277 6.9142 6.9142 6.9655 6.9655 7.2081 7.2081 7.2186 7.2186 7.4187 7.4187 7.4727 7.4727 9.7104 9.7104 9.7122 9.7122 10.3647 10.3647 10.3663 10.3663 10.8256 10.8265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5357 ev ! total energy = -530.72925326 Ry Harris-Foulkes estimate = -530.72925326 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -343.04235517 Ry hartree contribution = 228.52967817 Ry xc contribution = -138.07650933 Ry ewald contribution = -278.14006694 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file ZrP2O7.save init_run : 4.22s CPU 4.38s WALL ( 1 calls) electrons : 266.76s CPU 269.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.90s CPU 3.98s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 235.04s CPU 237.27s WALL ( 22 calls) sum_band : 29.41s CPU 29.78s WALL ( 22 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 23 calls) v_h : 0.02s CPU 0.02s WALL ( 23 calls) v_xc : 0.23s CPU 0.23s WALL ( 23 calls) newd : 1.77s CPU 1.81s WALL ( 23 calls) mix_rho : 0.21s CPU 0.21s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 810 calls) cegterg : 229.88s CPU 231.99s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.96s CPU 3.00s WALL ( 396 calls) addusdens : 1.01s CPU 1.02s WALL ( 22 calls) Called by *egterg: h_psi : 128.79s CPU 130.71s WALL ( 1525 calls) s_psi : 11.36s CPU 11.30s WALL ( 1525 calls) g_psi : 0.16s CPU 0.19s WALL ( 1111 calls) cdiaghg : 65.43s CPU 65.54s WALL ( 1507 calls) cegterg:over : 11.62s CPU 11.61s WALL ( 1111 calls) cegterg:upda : 6.82s CPU 6.81s WALL ( 1111 calls) cegterg:last : 2.81s CPU 2.85s WALL ( 408 calls) cdiaghg:chol : 2.54s CPU 2.54s WALL ( 1507 calls) cdiaghg:inve : 2.00s CPU 2.02s WALL ( 1507 calls) cdiaghg:para : 4.65s CPU 4.56s WALL ( 3014 calls) Called by h_psi: h_psi:vloc : 103.28s CPU 105.19s WALL ( 1525 calls) h_psi:vnl : 25.23s CPU 25.23s WALL ( 1525 calls) add_vuspsi : 12.50s CPU 12.47s WALL ( 1525 calls) General routines calbec : 17.44s CPU 17.42s WALL ( 1921 calls) fft : 0.67s CPU 0.65s WALL ( 697 calls) ffts : 0.06s CPU 0.07s WALL ( 180 calls) fftw : 117.38s CPU 119.74s WALL ( 684668 calls) interpolate : 0.22s CPU 0.22s WALL ( 180 calls) Parallel routines fft_scatter : 85.26s CPU 87.16s WALL ( 685545 calls) PWSCF : 4m40.40s CPU 4m46.84s WALL This run was terminated on: 8:38:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=