Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:31 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 36 10 3306 1595 246 Max 59 37 11 3312 1620 252 Sum 2091 1299 375 119095 57837 8933 bravais-lattice index = 14 lattice parameter (alat) = 9.5192 a.u. unit-cell volume = 1209.1761 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 9.519242 celldm(2)= 1.000000 celldm(3)= 1.567406 celldm(4)= 0.045756 celldm(5)= 0.045756 celldm(6)= 0.444790 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.444790 0.895635 0.000000 ) a(3) = ( 0.071719 0.044459 1.565133 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.496619 -0.031716 ) b(2) = ( 0.000000 1.116526 -0.031716 ) b(3) = ( 0.000000 0.000000 0.638923 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 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) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2129744), wk = 0.0266667 k( 3) = ( 0.0000000 0.2233053 -0.0063432), wk = 0.0266667 k( 4) = ( 0.0000000 0.2233053 0.2066312), wk = 0.0266667 k( 5) = ( 0.0000000 0.2233053 -0.2193176), wk = 0.0266667 k( 6) = ( 0.0000000 0.4466105 -0.0126863), wk = 0.0266667 k( 7) = ( 0.0000000 0.4466105 0.2002881), wk = 0.0266667 k( 8) = ( 0.0000000 0.4466105 -0.2256607), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0993239 -0.0063432), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0993239 0.2066312), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0993239 -0.2193176), wk = 0.0266667 k( 12) = ( 0.2000000 0.1239814 -0.0126863), wk = 0.0266667 k( 13) = ( 0.2000000 0.1239814 0.2002881), wk = 0.0266667 k( 14) = ( 0.2000000 0.1239814 -0.2256607), wk = 0.0266667 k( 15) = ( 0.2000000 0.3472866 -0.0190295), wk = 0.0266667 k( 16) = ( 0.2000000 0.3472866 0.1939449), wk = 0.0266667 k( 17) = ( 0.2000000 0.3472866 -0.2320039), wk = 0.0266667 k( 18) = ( 0.2000000 -0.5459344 0.0063432), wk = 0.0266667 k( 19) = ( 0.2000000 -0.5459344 0.2193176), wk = 0.0266667 k( 20) = ( 0.2000000 -0.5459344 -0.2066312), wk = 0.0266667 k( 21) = ( 0.2000000 -0.3226291 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.3226291 0.2129744), wk = 0.0266667 k( 23) = ( 0.2000000 -0.3226291 -0.2129744), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1986478 -0.0126863), wk = 0.0266667 k( 25) = ( 0.4000000 -0.1986478 0.2002881), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1986478 -0.2256607), wk = 0.0266667 k( 27) = ( 0.4000000 0.0246575 -0.0190295), wk = 0.0266667 k( 28) = ( 0.4000000 0.0246575 0.1939449), wk = 0.0266667 k( 29) = ( 0.4000000 0.0246575 -0.2320039), wk = 0.0266667 k( 30) = ( 0.4000000 0.2479627 -0.0253727), wk = 0.0266667 k( 31) = ( 0.4000000 0.2479627 0.1876017), wk = 0.0266667 k( 32) = ( 0.4000000 0.2479627 -0.2383471), wk = 0.0266667 k( 33) = ( 0.4000000 -0.6452583 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.6452583 0.2129744), wk = 0.0266667 k( 35) = ( 0.4000000 -0.6452583 -0.2129744), wk = 0.0266667 k( 36) = ( 0.4000000 -0.4219530 -0.0063432), wk = 0.0266667 k( 37) = ( 0.4000000 -0.4219530 0.2066312), wk = 0.0266667 k( 38) = ( 0.4000000 -0.4219530 -0.2193176), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 119095 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 57837 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 434, 86) NL pseudopotentials 0.76 Mb ( 217, 231) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3308) G-vector shells 0.02 Mb ( 3266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 434, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.61 Mb ( 231, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.98047, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 23.0 secs total energy = -359.53631174 Ry Harris-Foulkes estimate = -361.98222220 Ry estimated scf accuracy < 3.34422511 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 36.8 secs total energy = -359.93050888 Ry Harris-Foulkes estimate = -362.20405848 Ry estimated scf accuracy < 4.99922395 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 1.7 total cpu time spent up to now is 44.4 secs total energy = -360.50293419 Ry Harris-Foulkes estimate = -360.68590149 Ry estimated scf accuracy < 0.66273153 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 5.6 total cpu time spent up to now is 60.5 secs total energy = -361.07162656 Ry Harris-Foulkes estimate = -361.13995711 Ry estimated scf accuracy < 0.21336747 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.6 total cpu time spent up to now is 68.0 secs total energy = -361.03910337 Ry Harris-Foulkes estimate = -361.08048685 Ry estimated scf accuracy < 0.07858745 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 5.6 total cpu time spent up to now is 84.0 secs total energy = -361.07926271 Ry Harris-Foulkes estimate = -361.10289414 Ry estimated scf accuracy < 0.07615057 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.2 secs total energy = -361.07034786 Ry Harris-Foulkes estimate = -361.08184523 Ry estimated scf accuracy < 0.03142291 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 6.1 total cpu time spent up to now is 105.2 secs total energy = -361.08326283 Ry Harris-Foulkes estimate = -361.08702980 Ry estimated scf accuracy < 0.00947616 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.1 total cpu time spent up to now is 113.1 secs total energy = -361.08282991 Ry Harris-Foulkes estimate = -361.08384780 Ry estimated scf accuracy < 0.00233852 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 6.3 total cpu time spent up to now is 130.3 secs total energy = -361.08457899 Ry Harris-Foulkes estimate = -361.08514906 Ry estimated scf accuracy < 0.00182792 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 137.5 secs total energy = -361.08423343 Ry Harris-Foulkes estimate = -361.08463291 Ry estimated scf accuracy < 0.00073765 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 5.7 total cpu time spent up to now is 152.9 secs total energy = -361.08456661 Ry Harris-Foulkes estimate = -361.08485961 Ry estimated scf accuracy < 0.00062686 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 4.4 total cpu time spent up to now is 162.6 secs total energy = -361.08467411 Ry Harris-Foulkes estimate = -361.08467410 Ry estimated scf accuracy < 0.00000304 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.9 total cpu time spent up to now is 178.8 secs total energy = -361.08470416 Ry Harris-Foulkes estimate = -361.08470702 Ry estimated scf accuracy < 0.00000848 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 4.2 total cpu time spent up to now is 189.3 secs total energy = -361.08470529 Ry Harris-Foulkes estimate = -361.08470491 Ry estimated scf accuracy < 0.00000080 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.8 total cpu time spent up to now is 198.6 secs total energy = -361.08470506 Ry Harris-Foulkes estimate = -361.08470540 Ry estimated scf accuracy < 0.00000215 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 205.8 secs total energy = -361.08470476 Ry Harris-Foulkes estimate = -361.08470508 Ry estimated scf accuracy < 0.00000148 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.3 total cpu time spent up to now is 214.2 secs total energy = -361.08470481 Ry Harris-Foulkes estimate = -361.08470485 Ry estimated scf accuracy < 0.00000047 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 221.5 secs total energy = -361.08470482 Ry Harris-Foulkes estimate = -361.08470482 Ry estimated scf accuracy < 0.00000035 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 229.2 secs total energy = -361.08470473 Ry Harris-Foulkes estimate = -361.08470483 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 4.0 total cpu time spent up to now is 238.8 secs total energy = -361.08470479 Ry Harris-Foulkes estimate = -361.08470478 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.9 total cpu time spent up to now is 250.7 secs total energy = -361.08470479 Ry Harris-Foulkes estimate = -361.08470480 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 257.9 secs total energy = -361.08470479 Ry Harris-Foulkes estimate = -361.08470479 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.8 total cpu time spent up to now is 268.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7229 PWs) bands (ev): -20.7861 -20.7861 -16.1859 -16.1859 -15.9880 -15.9880 -13.7605 -13.7605 -13.6590 -13.6590 -13.4830 -13.4830 -13.4474 -13.4474 -13.2605 -13.2605 -13.0995 -13.0995 -7.3912 -7.3912 -5.5014 -5.5014 -5.3447 -5.3447 -3.9619 -3.9619 -2.8946 -2.8946 -1.9637 -1.9637 -1.8066 -1.8066 -0.8661 -0.8661 -0.7767 -0.7767 -0.6803 -0.6803 -0.1191 -0.1191 0.3129 0.3129 0.7478 0.7478 1.1294 1.1294 1.6864 1.6864 1.8890 1.8890 1.9228 1.9228 2.0264 2.0264 2.5382 2.5382 2.6848 2.6848 2.7233 2.7233 3.1284 3.1284 3.4680 3.4680 3.7113 3.7113 3.8559 3.8559 3.9078 3.9078 3.9401 3.9401 8.2512 8.2512 8.5953 8.5953 8.7516 8.7516 9.8201 9.8201 11.1032 11.1032 11.2900 11.2900 11.6498 11.6498 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 0.0000 0.0000 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 0.2130 ( 7208 PWs) bands (ev): -20.7857 -20.7857 -16.2029 -16.2029 -15.9716 -15.9716 -13.7720 -13.7720 -13.6662 -13.6662 -13.4733 -13.4733 -13.4395 -13.4395 -13.2206 -13.2206 -13.1367 -13.1367 -7.3970 -7.3970 -5.5351 -5.5351 -5.3506 -5.3506 -3.7875 -3.7875 -3.0748 -3.0748 -1.9315 -1.9315 -1.7852 -1.7852 -0.8582 -0.8582 -0.7260 -0.7260 -0.6677 -0.6677 -0.2976 -0.2976 0.3725 0.3725 0.8229 0.8229 1.4079 1.4079 1.5332 1.5332 1.6294 1.6294 2.1175 2.1175 2.2649 2.2649 2.3730 2.3730 2.5367 2.5367 2.6601 2.6601 3.2301 3.2301 3.5172 3.5172 3.5250 3.5250 3.7735 3.7735 3.9202 3.9202 3.9839 3.9839 8.3290 8.3290 8.6057 8.6057 8.7933 8.7933 10.2042 10.2042 11.0673 11.0673 11.1319 11.1319 11.7121 11.7121 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 0.0000 0.0000 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 0.2233-0.0063 ( 7230 PWs) bands (ev): -20.7816 -20.7816 -16.1374 -16.1374 -16.0020 -16.0020 -13.7437 -13.7437 -13.6400 -13.6400 -13.6003 -13.6003 -13.4906 -13.4906 -13.2066 -13.2066 -13.1224 -13.1224 -7.3861 -7.3861 -5.4800 -5.4800 -5.3642 -5.3642 -3.6862 -3.6862 -3.1747 -3.1747 -1.9103 -1.9103 -1.5161 -1.5161 -1.0522 -1.0522 -0.7303 -0.7303 -0.5379 -0.5379 -0.1944 -0.1944 0.5488 0.5488 0.8732 0.8732 1.1146 1.1146 1.6901 1.6901 1.8693 1.8693 2.0137 2.0137 2.1081 2.1081 2.2243 2.2243 2.4378 2.4378 2.5853 2.5853 3.2346 3.2346 3.4110 3.4110 3.5333 3.5333 3.6920 3.6920 3.8018 3.8018 3.8077 3.8077 8.4722 8.4722 8.6317 8.6317 8.8296 8.8296 10.3349 10.3349 11.0581 11.0581 11.4743 11.4743 11.5334 11.5334 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 0.0000 0.0000 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 0.2233 0.2066 ( 7220 PWs) bands (ev): -20.7812 -20.7812 -16.1451 -16.1451 -15.9967 -15.9967 -13.7499 -13.7499 -13.6427 -13.6427 -13.5998 -13.5998 -13.4739 -13.4739 -13.1899 -13.1899 -13.1444 -13.1444 -7.3889 -7.3889 -5.4917 -5.4917 -5.3676 -5.3676 -3.6343 -3.6343 -3.2240 -3.2240 -1.8898 -1.8898 -1.5245 -1.5245 -0.9705 -0.9705 -0.7651 -0.7651 -0.4508 -0.4508 -0.3333 -0.3333 0.5373 0.5373 0.9513 0.9513 1.2997 1.2997 1.6170 1.6170 1.7103 1.7103 1.8991 1.8991 2.1074 2.1074 2.2543 2.2543 2.4960 2.4960 2.5936 2.5936 3.2062 3.2062 3.4037 3.4037 3.4950 3.4950 3.7031 3.7031 3.7636 3.7636 3.8613 3.8613 8.5308 8.5308 8.6435 8.6435 8.8384 8.8384 10.5499 10.5499 11.0677 11.0677 11.3937 11.3937 11.5789 11.5790 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 0.0000 0.0000 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 0.2233-0.2193 ( 7219 PWs) bands (ev): -20.7812 -20.7812 -16.1463 -16.1463 -15.9953 -15.9953 -13.7531 -13.7531 -13.6465 -13.6465 -13.5864 -13.5864 -13.4817 -13.4817 -13.1921 -13.1921 -13.1411 -13.1411 -7.3890 -7.3890 -5.4960 -5.4960 -5.3633 -5.3633 -3.5681 -3.5681 -3.3043 -3.3043 -1.8763 -1.8763 -1.5186 -1.5186 -1.0339 -1.0339 -0.7593 -0.7593 -0.4909 -0.4909 -0.2345 -0.2345 0.5807 0.5807 0.9567 0.9567 1.2412 1.2412 1.6053 1.6053 1.7217 1.7217 1.9734 1.9734 2.1321 2.1321 2.3165 2.3165 2.4014 2.4014 2.4874 2.4874 3.2402 3.2402 3.4786 3.4786 3.5221 3.5221 3.6049 3.6049 3.7786 3.7786 3.8330 3.8330 8.5506 8.5506 8.6418 8.6418 8.8680 8.8680 10.5851 10.5851 10.9611 10.9611 11.3442 11.3442 11.5635 11.5635 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 0.0000 0.0000 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 0.4466-0.0127 ( 7228 PWs) bands (ev): -20.7742 -20.7742 -16.0651 -16.0651 -16.0099 -16.0099 -13.8244 -13.8244 -13.6982 -13.6982 -13.5796 -13.5796 -13.5204 -13.5204 -13.1774 -13.1774 -13.1616 -13.1616 -7.3758 -7.3758 -5.4352 -5.4352 -5.3807 -5.3807 -3.7052 -3.7052 -2.8650 -2.8650 -1.9141 -1.9141 -1.5894 -1.5894 -0.9199 -0.9199 -0.5666 -0.5666 -0.2717 -0.2717 -0.2383 -0.2383 0.5919 0.5919 1.0714 1.0714 1.2429 1.2429 1.5493 1.5493 1.8107 1.8107 1.9114 1.9114 1.9987 1.9987 2.1186 2.1186 2.2113 2.2113 2.3176 2.3176 3.0875 3.0875 3.1818 3.1818 3.4801 3.4801 3.5373 3.5373 3.7165 3.7165 3.7726 3.7726 8.6446 8.6446 8.7069 8.7069 8.9869 8.9869 10.8776 10.8776 11.0524 11.0524 11.4215 11.4215 11.7219 11.7220 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 0.0000 0.0000 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 0.4466 0.2003 ( 7215 PWs) bands (ev): -20.7739 -20.7739 -16.0764 -16.0764 -15.9986 -15.9986 -13.8506 -13.8506 -13.7191 -13.7191 -13.5523 -13.5523 -13.4933 -13.4933 -13.2083 -13.2083 -13.1361 -13.1361 -7.3791 -7.3791 -5.4440 -5.4440 -5.3865 -5.3865 -3.6800 -3.6800 -2.8921 -2.8921 -1.8858 -1.8858 -1.5418 -1.5418 -0.9616 -0.9616 -0.5756 -0.5756 -0.3347 -0.3347 -0.2231 -0.2231 0.6284 0.6284 1.2663 1.2663 1.3122 1.3122 1.4901 1.4901 1.7261 1.7261 1.9088 1.9088 1.9581 1.9581 2.0348 2.0348 2.1917 2.1917 2.3435 2.3435 3.0081 3.0081 3.2130 3.2130 3.4960 3.4960 3.5482 3.5482 3.7211 3.7211 3.7470 3.7470 8.6788 8.6788 8.7324 8.7324 9.0414 9.0414 10.8124 10.8124 11.0174 11.0174 11.3533 11.3533 11.8221 11.8221 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 0.0000 0.0000 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 0.4466-0.2257 ( 7226 PWs) bands (ev): -20.7739 -20.7739 -16.0700 -16.0700 -16.0056 -16.0056 -13.8431 -13.8431 -13.7198 -13.7198 -13.5564 -13.5564 -13.4974 -13.4974 -13.1993 -13.1993 -13.1433 -13.1433 -7.3787 -7.3787 -5.4431 -5.4431 -5.3856 -5.3856 -3.6614 -3.6614 -2.9204 -2.9204 -1.8830 -1.8830 -1.5351 -1.5351 -1.0192 -1.0192 -0.6056 -0.6056 -0.2902 -0.2902 -0.1666 -0.1666 0.6323 0.6323 1.1424 1.1424 1.3529 1.3529 1.5862 1.5862 1.7665 1.7665 1.9254 1.9254 1.9407 1.9407 2.0423 2.0423 2.2203 2.2203 2.2489 2.2489 3.0399 3.0399 3.3047 3.3047 3.4715 3.4715 3.5290 3.5290 3.6588 3.6588 3.6891 3.6891 8.6782 8.6782 8.7505 8.7505 9.0554 9.0554 10.8191 10.8191 11.1872 11.1872 11.3211 11.3211 11.7169 11.7169 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 0.0000 0.0000 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 = 0.2000-0.0993-0.0063 ( 7230 PWs) bands (ev): -20.7816 -20.7816 -16.1374 -16.1374 -16.0020 -16.0020 -13.7437 -13.7437 -13.6400 -13.6400 -13.6003 -13.6003 -13.4906 -13.4906 -13.2066 -13.2066 -13.1224 -13.1224 -7.3861 -7.3861 -5.4800 -5.4800 -5.3642 -5.3642 -3.6862 -3.6862 -3.1747 -3.1747 -1.9103 -1.9103 -1.5161 -1.5161 -1.0522 -1.0522 -0.7303 -0.7303 -0.5379 -0.5379 -0.1944 -0.1944 0.5488 0.5488 0.8732 0.8732 1.1146 1.1146 1.6901 1.6901 1.8693 1.8693 2.0137 2.0137 2.1081 2.1081 2.2243 2.2243 2.4378 2.4378 2.5853 2.5853 3.2346 3.2346 3.4110 3.4110 3.5333 3.5333 3.6920 3.6920 3.8018 3.8018 3.8077 3.8077 8.4722 8.4722 8.6317 8.6317 8.8296 8.8296 10.3349 10.3349 11.0581 11.0581 11.4743 11.4743 11.5334 11.5334 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 0.0000 0.0000 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 = 0.2000-0.0993 0.2066 ( 7220 PWs) bands (ev): -20.7812 -20.7812 -16.1451 -16.1451 -15.9967 -15.9967 -13.7499 -13.7499 -13.6427 -13.6427 -13.5998 -13.5998 -13.4739 -13.4739 -13.1899 -13.1899 -13.1444 -13.1444 -7.3889 -7.3889 -5.4917 -5.4917 -5.3676 -5.3676 -3.6343 -3.6343 -3.2240 -3.2240 -1.8898 -1.8898 -1.5245 -1.5245 -0.9705 -0.9705 -0.7651 -0.7651 -0.4508 -0.4508 -0.3333 -0.3333 0.5373 0.5373 0.9513 0.9513 1.2997 1.2997 1.6170 1.6170 1.7103 1.7103 1.8991 1.8991 2.1074 2.1074 2.2543 2.2543 2.4960 2.4960 2.5936 2.5936 3.2062 3.2062 3.4037 3.4037 3.4950 3.4950 3.7031 3.7031 3.7636 3.7636 3.8613 3.8613 8.5308 8.5308 8.6435 8.6435 8.8384 8.8384 10.5499 10.5499 11.0677 11.0677 11.3937 11.3937 11.5789 11.5789 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 0.0000 0.0000 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 = 0.2000-0.0993-0.2193 ( 7219 PWs) bands (ev): -20.7812 -20.7812 -16.1463 -16.1463 -15.9953 -15.9953 -13.7531 -13.7531 -13.6465 -13.6465 -13.5864 -13.5864 -13.4817 -13.4817 -13.1921 -13.1921 -13.1411 -13.1411 -7.3890 -7.3890 -5.4960 -5.4960 -5.3633 -5.3633 -3.5681 -3.5681 -3.3043 -3.3043 -1.8763 -1.8763 -1.5186 -1.5186 -1.0339 -1.0339 -0.7593 -0.7593 -0.4909 -0.4909 -0.2345 -0.2345 0.5807 0.5807 0.9567 0.9567 1.2412 1.2412 1.6053 1.6053 1.7217 1.7217 1.9734 1.9734 2.1321 2.1321 2.3165 2.3165 2.4014 2.4014 2.4874 2.4874 3.2402 3.2402 3.4786 3.4786 3.5221 3.5221 3.6049 3.6049 3.7786 3.7786 3.8330 3.8330 8.5506 8.5506 8.6418 8.6418 8.8680 8.8680 10.5851 10.5851 10.9611 10.9611 11.3442 11.3442 11.5635 11.5635 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 0.0000 0.0000 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 0.1240-0.0127 ( 7222 PWs) bands (ev): -20.7808 -20.7808 -16.1283 -16.1283 -16.0029 -16.0029 -13.7462 -13.7462 -13.6624 -13.6624 -13.5798 -13.5798 -13.4564 -13.4564 -13.2547 -13.2547 -13.1163 -13.1163 -7.3922 -7.3922 -5.5070 -5.5070 -5.3624 -5.3624 -3.6884 -3.6884 -3.3046 -3.3046 -1.6841 -1.6841 -1.4932 -1.4932 -1.0697 -1.0697 -0.6453 -0.6453 -0.6128 -0.6128 -0.2597 -0.2597 0.5031 0.5031 0.8540 0.8540 1.2022 1.2022 1.6731 1.6731 1.7927 1.7927 2.0928 2.0928 2.1147 2.1147 2.2867 2.2867 2.4784 2.4784 2.6119 2.6119 3.2590 3.2590 3.3890 3.3890 3.4788 3.4788 3.6354 3.6354 3.7524 3.7524 3.9478 3.9478 8.3051 8.3051 8.6872 8.6872 8.7690 8.7690 10.3063 10.3063 10.8855 10.8855 11.3995 11.3995 11.7137 11.7137 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 0.0000 0.0000 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 0.1240 0.2003 ( 7235 PWs) bands (ev): -20.7804 -20.7804 -16.1370 -16.1370 -15.9970 -15.9970 -13.7359 -13.7359 -13.6697 -13.6697 -13.5926 -13.5926 -13.4486 -13.4486 -13.1926 -13.1926 -13.1731 -13.1731 -7.3950 -7.3950 -5.5202 -5.5202 -5.3639 -5.3639 -3.6127 -3.6127 -3.3771 -3.3771 -1.6617 -1.6617 -1.5165 -1.5165 -0.9979 -0.9979 -0.6515 -0.6515 -0.5101 -0.5101 -0.3774 -0.3774 0.5263 0.5263 0.8273 0.8273 1.3029 1.3029 1.6424 1.6424 1.7278 1.7278 1.8472 1.8472 2.2402 2.2402 2.3769 2.3769 2.5155 2.5155 2.5566 2.5566 3.2234 3.2234 3.4095 3.4095 3.5067 3.5067 3.6406 3.6406 3.6591 3.6591 3.9869 3.9869 8.3552 8.3552 8.6476 8.6476 8.7719 8.7719 10.5815 10.5815 10.9753 10.9753 11.4010 11.4010 11.5994 11.5994 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 0.0000 0.0000 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 0.1240-0.2257 ( 7228 PWs) bands (ev): -20.7804 -20.7804 -16.1432 -16.1432 -15.9895 -15.9895 -13.7479 -13.7479 -13.6700 -13.6700 -13.5791 -13.5791 -13.4482 -13.4482 -13.2437 -13.2437 -13.1243 -13.1243 -7.3953 -7.3953 -5.5221 -5.5221 -5.3614 -5.3614 -3.5922 -3.5922 -3.4145 -3.4145 -1.6712 -1.6712 -1.4824 -1.4824 -1.0434 -1.0434 -0.6309 -0.6309 -0.5712 -0.5712 -0.2697 -0.2697 0.5736 0.5736 0.9226 0.9226 1.3192 1.3192 1.5383 1.5383 1.5815 1.5815 1.8385 1.8385 2.2173 2.2173 2.3870 2.3870 2.4555 2.4555 2.5942 2.5942 3.2539 3.2539 3.4234 3.4234 3.5083 3.5083 3.7080 3.7080 3.7402 3.7402 3.8939 3.8939 8.3740 8.3740 8.6944 8.6944 8.7714 8.7714 10.6083 10.6083 10.7883 10.7883 11.2803 11.2803 11.7315 11.7315 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 0.0000 0.0000 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 0.3473-0.0190 ( 7218 PWs) bands (ev): -20.7746 -20.7746 -16.0578 -16.0578 -16.0197 -16.0197 -13.7856 -13.7856 -13.6686 -13.6686 -13.6250 -13.6250 -13.5047 -13.5047 -13.2193 -13.2193 -13.1442 -13.1442 -7.3857 -7.3857 -5.4802 -5.4802 -5.3787 -5.3787 -3.5500 -3.5500 -3.3124 -3.3124 -1.7366 -1.7366 -1.2113 -1.2113 -1.0739 -1.0739 -0.6690 -0.6690 -0.4655 -0.4655 -0.1975 -0.1975 0.7448 0.7448 1.0264 1.0264 1.2307 1.2307 1.5018 1.5018 1.7963 1.7963 1.8695 1.8695 2.1091 2.1091 2.2248 2.2248 2.2700 2.2700 2.4988 2.4988 3.0197 3.0197 3.3310 3.3310 3.3820 3.3820 3.4563 3.4563 3.7069 3.7069 3.8766 3.8766 8.5149 8.5149 8.7260 8.7260 8.8356 8.8356 10.7921 10.7921 11.0012 11.0012 11.4414 11.4414 11.6283 11.6283 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 0.0000 0.0000 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 0.3473 0.1939 ( 7226 PWs) bands (ev): -20.7743 -20.7743 -16.0585 -16.0585 -16.0211 -16.0211 -13.7993 -13.7993 -13.6805 -13.6805 -13.6071 -13.6071 -13.4931 -13.4931 -13.2046 -13.2046 -13.1594 -13.1594 -7.3882 -7.3882 -5.4897 -5.4897 -5.3786 -5.3786 -3.5505 -3.5505 -3.3087 -3.3087 -1.7257 -1.7257 -1.1702 -1.1702 -1.1069 -1.1069 -0.6330 -0.6330 -0.4461 -0.4461 -0.2355 -0.2355 0.7674 0.7674 1.1039 1.1039 1.2222 1.2222 1.6456 1.6456 1.6628 1.6628 1.8294 1.8294 1.8998 1.8998 2.1415 2.1415 2.3717 2.3717 2.5171 2.5171 3.0611 3.0611 3.3131 3.3131 3.4262 3.4262 3.5265 3.5265 3.6473 3.6473 3.8456 3.8456 8.5325 8.5325 8.7174 8.7174 8.8600 8.8600 10.7557 10.7557 11.1063 11.1063 11.3789 11.3789 11.7455 11.7455 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 0.0000 0.0000 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 0.3473-0.2320 ( 7218 PWs) bands (ev): -20.7743 -20.7743 -16.0613 -16.0613 -16.0182 -16.0182 -13.7865 -13.7865 -13.6912 -13.6912 -13.6097 -13.6097 -13.4971 -13.4971 -13.2182 -13.2182 -13.1413 -13.1413 -7.3877 -7.3877 -5.4854 -5.4854 -5.3781 -5.3781 -3.5903 -3.5903 -3.2842 -3.2842 -1.7208 -1.7208 -1.2074 -1.2074 -1.0738 -1.0738 -0.6351 -0.6351 -0.4561 -0.4561 -0.1821 -0.1821 0.7763 0.7763 1.1101 1.1101 1.2758 1.2758 1.4314 1.4314 1.6772 1.6772 1.7963 1.7963 2.0290 2.0290 2.2408 2.2408 2.3756 2.3756 2.4101 2.4101 3.0364 3.0364 3.3195 3.3195 3.4884 3.4884 3.5861 3.5861 3.6479 3.6479 3.7294 3.7294 8.5741 8.5741 8.7257 8.7257 8.8525 8.8525 10.7362 10.7362 11.1816 11.1816 11.2827 11.2827 11.7283 11.7283 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 0.0000 0.0000 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 = 0.2000-0.5459 0.0063 ( 7203 PWs) bands (ev): -20.7716 -20.7716 -16.0385 -16.0385 -16.0112 -16.0112 -13.8598 -13.8598 -13.6624 -13.6624 -13.5855 -13.5855 -13.5580 -13.5580 -13.2030 -13.2030 -13.1499 -13.1499 -7.3757 -7.3757 -5.4358 -5.4358 -5.3883 -5.3883 -3.5757 -3.5757 -3.1106 -3.1106 -1.6789 -1.6789 -1.4042 -1.4042 -0.8120 -0.8120 -0.7334 -0.7334 -0.3692 -0.3692 -0.1566 -0.1566 0.6433 0.6433 0.9879 0.9879 1.2911 1.2911 1.5983 1.5983 1.7468 1.7468 1.9141 1.9141 2.0559 2.0559 2.1101 2.1101 2.1921 2.1921 2.3021 2.3021 2.9385 2.9385 3.1411 3.1411 3.3035 3.3035 3.5222 3.5222 3.6844 3.6844 3.8341 3.8341 8.6686 8.6686 8.7461 8.7461 8.9703 8.9703 10.8531 10.8531 11.1533 11.1533 11.2897 11.2897 11.6390 11.6390 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 0.0000 0.0000 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 = 0.2000-0.5459 0.2193 ( 7215 PWs) bands (ev): -20.7713 -20.7713 -16.0434 -16.0434 -16.0066 -16.0066 -13.8898 -13.8898 -13.6701 -13.6701 -13.5798 -13.5798 -13.5209 -13.5209 -13.2092 -13.2092 -13.1470 -13.1470 -7.3782 -7.3782 -5.4432 -5.4432 -5.3870 -5.3870 -3.5561 -3.5561 -3.1368 -3.1368 -1.6485 -1.6485 -1.3884 -1.3884 -0.8869 -0.8869 -0.7625 -0.7625 -0.3734 -0.3734 -0.0896 -0.0896 0.7542 0.7542 1.0478 1.0478 1.3280 1.3280 1.5900 1.5900 1.7097 1.7097 1.8705 1.8705 1.9643 1.9643 2.0461 2.0461 2.1930 2.1930 2.2953 2.2953 2.9827 2.9827 3.2237 3.2237 3.3322 3.3322 3.5249 3.5249 3.6451 3.6451 3.7049 3.7049 8.6845 8.6845 8.7842 8.7842 9.0376 9.0376 10.8129 10.8129 11.1859 11.1859 11.2889 11.2889 11.5574 11.5574 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 0.0000 0.0000 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 = 0.2000-0.5459-0.2066 ( 7212 PWs) bands (ev): -20.7713 -20.7713 -16.0485 -16.0485 -16.0012 -16.0012 -13.8886 -13.8886 -13.6804 -13.6804 -13.5712 -13.5712 -13.5235 -13.5235 -13.1826 -13.1826 -13.1706 -13.1706 -7.3781 -7.3781 -5.4424 -5.4424 -5.3864 -5.3864 -3.5644 -3.5644 -3.1368 -3.1368 -1.6343 -1.6343 -1.3835 -1.3835 -0.8992 -0.8992 -0.7364 -0.7364 -0.3565 -0.3565 -0.1445 -0.1445 0.6994 0.6994 1.0980 1.0980 1.3194 1.3194 1.5980 1.5980 1.7321 1.7321 1.8851 1.8851 1.9706 1.9706 2.0909 2.0909 2.1880 2.1880 2.2744 2.2744 2.9182 2.9182 3.2086 3.2086 3.3746 3.3746 3.5018 3.5018 3.6306 3.6306 3.7316 3.7316 8.6935 8.6935 8.7840 8.7840 9.0427 9.0427 10.7846 10.7846 11.0940 11.0940 11.2220 11.2220 11.7705 11.7705 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 0.0000 0.0000 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 = 0.2000-0.3226-0.0000 ( 7223 PWs) bands (ev): -20.7759 -20.7759 -16.0750 -16.0750 -16.0167 -16.0167 -13.7712 -13.7712 -13.6969 -13.6969 -13.6017 -13.6017 -13.5300 -13.5300 -13.1695 -13.1695 -13.1575 -13.1575 -7.3764 -7.3764 -5.4329 -5.4329 -5.3870 -5.3870 -3.3756 -3.3756 -3.3416 -3.3416 -1.8644 -1.8644 -1.2321 -1.2321 -1.1768 -1.1768 -0.7564 -0.7564 -0.3299 -0.3299 -0.2056 -0.2056 0.7713 0.7713 0.8593 0.8593 1.1312 1.1312 1.7534 1.7534 1.7942 1.7942 1.8366 1.8366 2.0641 2.0641 2.1538 2.1538 2.2109 2.2109 2.4509 2.4509 3.1474 3.1474 3.3263 3.3263 3.4510 3.4510 3.5648 3.5648 3.6086 3.6086 3.7478 3.7478 8.6268 8.6268 8.7017 8.7017 8.9985 8.9985 10.8799 10.8799 11.2269 11.2269 11.3658 11.3658 11.4234 11.4234 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 0.0000 0.0000 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 = 0.2000-0.3226 0.2130 ( 7224 PWs) bands (ev): -20.7756 -20.7756 -16.0702 -16.0702 -16.0234 -16.0234 -13.7934 -13.7934 -13.6997 -13.6997 -13.5985 -13.5985 -13.4983 -13.4983 -13.1901 -13.1901 -13.1439 -13.1439 -7.3782 -7.3782 -5.4398 -5.4398 -5.3824 -5.3824 -3.4143 -3.4143 -3.3285 -3.3285 -1.8054 -1.8054 -1.2478 -1.2478 -1.1357 -1.1357 -0.8225 -0.8225 -0.3096 -0.3096 -0.2086 -0.2086 0.7890 0.7890 0.8887 0.8887 1.3238 1.3238 1.6211 1.6211 1.7686 1.7686 1.8850 1.8850 1.9271 1.9271 2.1077 2.1077 2.2609 2.2609 2.3914 2.3914 3.1679 3.1679 3.2997 3.2997 3.4465 3.4465 3.5266 3.5266 3.6511 3.6511 3.7667 3.7667 8.6482 8.6482 8.7520 8.7520 9.0540 9.0540 10.7714 10.7714 11.1737 11.1737 11.2837 11.2837 11.3592 11.3592 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 0.0000 0.0000 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 = 0.2000-0.3226-0.2130 ( 7224 PWs) bands (ev): -20.7756 -20.7756 -16.0702 -16.0702 -16.0234 -16.0234 -13.7934 -13.7934 -13.6997 -13.6997 -13.5985 -13.5985 -13.4983 -13.4983 -13.1901 -13.1901 -13.1439 -13.1439 -7.3782 -7.3782 -5.4398 -5.4398 -5.3824 -5.3824 -3.4143 -3.4143 -3.3285 -3.3285 -1.8054 -1.8054 -1.2478 -1.2478 -1.1357 -1.1357 -0.8225 -0.8225 -0.3096 -0.3096 -0.2086 -0.2086 0.7890 0.7890 0.8887 0.8887 1.3238 1.3238 1.6211 1.6211 1.7686 1.7686 1.8850 1.8850 1.9271 1.9271 2.1077 2.1077 2.2609 2.2609 2.3914 2.3914 3.1679 3.1679 3.2997 3.2997 3.4465 3.4465 3.5266 3.5266 3.6511 3.6511 3.7667 3.7667 8.6482 8.6482 8.7520 8.7520 9.0540 9.0540 10.7714 10.7714 11.1737 11.1737 11.2837 11.2837 11.3592 11.3592 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 0.0000 0.0000 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 = 0.4000-0.1986-0.0127 ( 7228 PWs) bands (ev): -20.7742 -20.7742 -16.0651 -16.0651 -16.0099 -16.0099 -13.8244 -13.8244 -13.6982 -13.6982 -13.5796 -13.5796 -13.5204 -13.5204 -13.1774 -13.1774 -13.1616 -13.1616 -7.3758 -7.3758 -5.4352 -5.4352 -5.3807 -5.3807 -3.7052 -3.7052 -2.8650 -2.8650 -1.9141 -1.9141 -1.5894 -1.5894 -0.9199 -0.9199 -0.5666 -0.5666 -0.2717 -0.2717 -0.2383 -0.2383 0.5919 0.5919 1.0714 1.0714 1.2429 1.2429 1.5493 1.5493 1.8107 1.8107 1.9114 1.9114 1.9987 1.9987 2.1186 2.1186 2.2113 2.2113 2.3176 2.3176 3.0875 3.0875 3.1818 3.1818 3.4801 3.4801 3.5373 3.5373 3.7165 3.7165 3.7726 3.7726 8.6446 8.6446 8.7069 8.7069 8.9869 8.9869 10.8776 10.8776 11.0524 11.0524 11.4215 11.4215 11.7220 11.7220 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 0.0000 0.0000 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 = 0.4000-0.1986 0.2003 ( 7215 PWs) bands (ev): -20.7739 -20.7739 -16.0764 -16.0764 -15.9986 -15.9986 -13.8506 -13.8506 -13.7191 -13.7191 -13.5523 -13.5523 -13.4933 -13.4933 -13.2083 -13.2083 -13.1361 -13.1361 -7.3791 -7.3791 -5.4440 -5.4440 -5.3865 -5.3865 -3.6800 -3.6800 -2.8921 -2.8921 -1.8858 -1.8858 -1.5418 -1.5418 -0.9616 -0.9616 -0.5756 -0.5756 -0.3347 -0.3347 -0.2231 -0.2231 0.6284 0.6284 1.2663 1.2663 1.3122 1.3122 1.4901 1.4901 1.7261 1.7261 1.9088 1.9088 1.9581 1.9581 2.0348 2.0348 2.1917 2.1917 2.3435 2.3435 3.0081 3.0081 3.2130 3.2130 3.4960 3.4960 3.5482 3.5482 3.7211 3.7211 3.7470 3.7470 8.6788 8.6788 8.7324 8.7324 9.0414 9.0414 10.8124 10.8124 11.0174 11.0174 11.3533 11.3533 11.8221 11.8221 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 0.0000 0.0000 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 = 0.4000-0.1986-0.2257 ( 7226 PWs) bands (ev): -20.7739 -20.7739 -16.0700 -16.0700 -16.0056 -16.0056 -13.8431 -13.8431 -13.7198 -13.7198 -13.5564 -13.5564 -13.4974 -13.4974 -13.1993 -13.1993 -13.1433 -13.1433 -7.3787 -7.3787 -5.4431 -5.4431 -5.3856 -5.3856 -3.6614 -3.6614 -2.9204 -2.9204 -1.8830 -1.8830 -1.5351 -1.5351 -1.0192 -1.0192 -0.6056 -0.6056 -0.2902 -0.2902 -0.1666 -0.1666 0.6323 0.6323 1.1424 1.1424 1.3529 1.3529 1.5862 1.5862 1.7665 1.7665 1.9254 1.9254 1.9407 1.9407 2.0423 2.0423 2.2203 2.2203 2.2489 2.2489 3.0399 3.0399 3.3047 3.3047 3.4715 3.4715 3.5290 3.5290 3.6588 3.6588 3.6891 3.6891 8.6782 8.6782 8.7505 8.7505 9.0554 9.0554 10.8191 10.8191 11.1872 11.1872 11.3211 11.3211 11.7169 11.7169 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 0.0000 0.0000 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 0.0247-0.0190 ( 7218 PWs) bands (ev): -20.7746 -20.7746 -16.0578 -16.0578 -16.0197 -16.0197 -13.7856 -13.7856 -13.6686 -13.6686 -13.6250 -13.6250 -13.5047 -13.5047 -13.2193 -13.2193 -13.1442 -13.1442 -7.3857 -7.3857 -5.4802 -5.4802 -5.3787 -5.3787 -3.5500 -3.5500 -3.3124 -3.3124 -1.7366 -1.7366 -1.2113 -1.2113 -1.0739 -1.0739 -0.6690 -0.6690 -0.4655 -0.4655 -0.1975 -0.1975 0.7448 0.7448 1.0264 1.0264 1.2307 1.2307 1.5018 1.5018 1.7963 1.7963 1.8695 1.8695 2.1091 2.1091 2.2248 2.2248 2.2700 2.2700 2.4988 2.4988 3.0197 3.0197 3.3310 3.3310 3.3820 3.3820 3.4563 3.4563 3.7069 3.7069 3.8766 3.8766 8.5149 8.5149 8.7260 8.7260 8.8356 8.8356 10.7921 10.7921 11.0012 11.0012 11.4414 11.4414 11.6283 11.6283 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 0.0000 0.0000 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 0.0247 0.1939 ( 7226 PWs) bands (ev): -20.7743 -20.7743 -16.0585 -16.0585 -16.0211 -16.0211 -13.7993 -13.7993 -13.6805 -13.6805 -13.6071 -13.6071 -13.4931 -13.4931 -13.2046 -13.2046 -13.1594 -13.1594 -7.3882 -7.3882 -5.4897 -5.4897 -5.3786 -5.3786 -3.5505 -3.5505 -3.3087 -3.3087 -1.7257 -1.7257 -1.1702 -1.1702 -1.1069 -1.1069 -0.6330 -0.6330 -0.4461 -0.4461 -0.2355 -0.2355 0.7674 0.7674 1.1039 1.1039 1.2222 1.2222 1.6456 1.6456 1.6628 1.6628 1.8294 1.8294 1.8998 1.8998 2.1415 2.1415 2.3717 2.3717 2.5171 2.5171 3.0611 3.0611 3.3131 3.3131 3.4262 3.4262 3.5265 3.5265 3.6473 3.6473 3.8456 3.8456 8.5325 8.5325 8.7174 8.7174 8.8600 8.8600 10.7557 10.7557 11.1063 11.1063 11.3789 11.3789 11.7455 11.7455 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 0.0000 0.0000 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 0.0247-0.2320 ( 7218 PWs) bands (ev): -20.7743 -20.7743 -16.0613 -16.0613 -16.0182 -16.0182 -13.7865 -13.7865 -13.6912 -13.6912 -13.6097 -13.6097 -13.4971 -13.4971 -13.2182 -13.2182 -13.1413 -13.1413 -7.3877 -7.3877 -5.4854 -5.4854 -5.3781 -5.3781 -3.5903 -3.5903 -3.2842 -3.2842 -1.7208 -1.7208 -1.2074 -1.2074 -1.0738 -1.0738 -0.6351 -0.6351 -0.4561 -0.4561 -0.1821 -0.1821 0.7763 0.7763 1.1101 1.1101 1.2758 1.2758 1.4314 1.4314 1.6772 1.6772 1.7963 1.7963 2.0290 2.0290 2.2408 2.2408 2.3756 2.3756 2.4101 2.4101 3.0364 3.0364 3.3195 3.3195 3.4884 3.4884 3.5861 3.5861 3.6480 3.6480 3.7294 3.7294 8.5741 8.5741 8.7257 8.7257 8.8525 8.8525 10.7362 10.7362 11.1816 11.1816 11.2827 11.2827 11.7283 11.7283 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 0.0000 0.0000 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 0.2480-0.0254 ( 7229 PWs) bands (ev): -20.7722 -20.7722 -16.0469 -16.0469 -16.0058 -16.0058 -13.7946 -13.7946 -13.6680 -13.6680 -13.6605 -13.6605 -13.4674 -13.4674 -13.2329 -13.2329 -13.1729 -13.1729 -7.3900 -7.3900 -5.4988 -5.4988 -5.3744 -5.3744 -3.8448 -3.8448 -2.9715 -2.9715 -1.7216 -1.7216 -1.4894 -1.4894 -0.7474 -0.7474 -0.5856 -0.5856 -0.4508 -0.4508 -0.1071 -0.1071 0.8698 0.8698 0.9941 0.9941 1.2371 1.2371 1.5254 1.5254 1.5529 1.5529 1.8988 1.8988 2.1332 2.1332 2.2324 2.2324 2.3309 2.3309 2.4231 2.4231 2.7648 2.7648 3.0609 3.0609 3.4892 3.4892 3.5798 3.5798 3.8117 3.8117 3.9660 3.9660 8.3167 8.3167 8.5828 8.5828 8.9819 8.9819 10.6325 10.6325 10.8903 10.8903 11.3204 11.3204 11.8529 11.8529 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 0.0000 0.0000 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 0.2480 0.1876 ( 7224 PWs) bands (ev): -20.7719 -20.7719 -16.0588 -16.0588 -15.9953 -15.9953 -13.8095 -13.8095 -13.6753 -13.6753 -13.6475 -13.6475 -13.4591 -13.4591 -13.2405 -13.2405 -13.1607 -13.1607 -7.3948 -7.3948 -5.5250 -5.5250 -5.3757 -5.3757 -3.7324 -3.7324 -3.0798 -3.0798 -1.7016 -1.7016 -1.4751 -1.4751 -0.7852 -0.7852 -0.5052 -0.5052 -0.4517 -0.4517 -0.1390 -0.1390 0.9330 0.9330 0.9992 0.9992 1.2766 1.2766 1.5773 1.5773 1.6416 1.6416 1.7438 1.7438 2.0537 2.0537 2.1816 2.1816 2.2621 2.2621 2.3285 2.3285 2.7359 2.7359 3.3466 3.3466 3.5073 3.5073 3.6226 3.6226 3.6777 3.6777 3.9296 3.9296 8.3561 8.3561 8.5270 8.5270 9.0130 9.0130 10.6523 10.6523 10.8759 10.8759 11.5907 11.5907 11.8828 11.8828 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 0.0000 0.0000 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 0.2480-0.2383 ( 7219 PWs) bands (ev): -20.7719 -20.7719 -16.0609 -16.0609 -15.9931 -15.9931 -13.7975 -13.7975 -13.6756 -13.6756 -13.6602 -13.6602 -13.4589 -13.4589 -13.2689 -13.2689 -13.1314 -13.1314 -7.3942 -7.3942 -5.5171 -5.5171 -5.3791 -5.3791 -3.7811 -3.7811 -3.0398 -3.0398 -1.7050 -1.7050 -1.4818 -1.4818 -0.7084 -0.7084 -0.5478 -0.5478 -0.4371 -0.4371 -0.1223 -0.1223 0.9707 0.9707 1.0207 1.0207 1.2205 1.2205 1.4698 1.4698 1.4862 1.4862 1.8621 1.8621 2.1046 2.1046 2.1411 2.1411 2.2857 2.2857 2.3763 2.3763 2.7196 2.7196 3.3134 3.3134 3.5133 3.5133 3.6872 3.6872 3.7156 3.7156 3.8804 3.8804 8.3667 8.3667 8.5385 8.5385 8.9975 8.9975 10.6149 10.6149 11.0070 11.0070 11.3854 11.3854 11.8655 11.8655 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 0.0000 0.0000 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 = 0.4000-0.6453-0.0000 ( 7218 PWs) bands (ev): -20.7703 -20.7703 -16.0330 -16.0330 -16.0025 -16.0025 -13.8421 -13.8421 -13.6617 -13.6617 -13.6210 -13.6210 -13.5307 -13.5307 -13.2134 -13.2134 -13.1715 -13.1715 -7.3843 -7.3843 -5.4759 -5.4759 -5.3830 -5.3830 -3.7213 -3.7213 -3.0496 -3.0496 -1.7849 -1.7849 -1.2037 -1.2037 -0.6886 -0.6886 -0.6519 -0.6519 -0.5683 -0.5683 -0.0437 -0.0437 0.7168 0.7168 1.1667 1.1667 1.3063 1.3063 1.3927 1.3927 1.5757 1.5757 1.9328 1.9328 2.0111 2.0111 2.2561 2.2561 2.3407 2.3407 2.4014 2.4014 2.7711 2.7711 2.9526 2.9526 3.2796 3.2796 3.5491 3.5491 3.7929 3.7929 3.9363 3.9363 8.5038 8.5038 8.6791 8.6791 8.9340 8.9340 10.6750 10.6750 11.1264 11.1264 11.4347 11.4347 11.5610 11.5610 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 0.0000 0.0000 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 = 0.4000-0.6453 0.2130 ( 7223 PWs) bands (ev): -20.7700 -20.7700 -16.0384 -16.0384 -15.9981 -15.9981 -13.8640 -13.8640 -13.6675 -13.6675 -13.5991 -13.5991 -13.5259 -13.5259 -13.2250 -13.2250 -13.1559 -13.1559 -7.3877 -7.3877 -5.4910 -5.4910 -5.3824 -5.3824 -3.6575 -3.6575 -3.1139 -3.1139 -1.7678 -1.7678 -1.2295 -1.2295 -0.7162 -0.7162 -0.6516 -0.6516 -0.4989 -0.4989 -0.0635 -0.0635 0.9155 0.9155 1.1247 1.1247 1.3007 1.3007 1.3828 1.3828 1.6365 1.6365 1.8350 1.8350 1.9827 1.9827 2.0840 2.0840 2.2940 2.2940 2.4048 2.4048 2.7428 2.7428 3.1392 3.1392 3.4011 3.4011 3.5952 3.5952 3.7045 3.7045 3.7869 3.7869 8.5164 8.5164 8.6894 8.6894 8.9742 8.9742 10.7051 10.7051 11.0351 11.0351 11.4840 11.4840 11.6900 11.6900 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 0.0000 0.0000 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 = 0.4000-0.6453-0.2130 ( 7223 PWs) bands (ev): -20.7700 -20.7700 -16.0384 -16.0384 -15.9981 -15.9981 -13.8640 -13.8640 -13.6675 -13.6675 -13.5991 -13.5991 -13.5259 -13.5259 -13.2250 -13.2250 -13.1559 -13.1559 -7.3877 -7.3877 -5.4910 -5.4910 -5.3824 -5.3824 -3.6575 -3.6575 -3.1139 -3.1139 -1.7678 -1.7678 -1.2295 -1.2295 -0.7162 -0.7162 -0.6516 -0.6516 -0.4989 -0.4989 -0.0635 -0.0635 0.9155 0.9155 1.1247 1.1247 1.3007 1.3007 1.3828 1.3828 1.6365 1.6365 1.8350 1.8350 1.9827 1.9827 2.0840 2.0840 2.2940 2.2940 2.4048 2.4048 2.7428 2.7428 3.1392 3.1392 3.4011 3.4011 3.5952 3.5952 3.7045 3.7045 3.7869 3.7869 8.5164 8.5164 8.6894 8.6894 8.9742 8.9742 10.7051 10.7051 11.0351 11.0351 11.4840 11.4840 11.6900 11.6900 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 0.0000 0.0000 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 = 0.4000-0.4220-0.0063 ( 7203 PWs) bands (ev): -20.7716 -20.7716 -16.0385 -16.0385 -16.0112 -16.0112 -13.8598 -13.8598 -13.6624 -13.6624 -13.5855 -13.5855 -13.5580 -13.5580 -13.2030 -13.2030 -13.1499 -13.1499 -7.3757 -7.3757 -5.4358 -5.4358 -5.3883 -5.3883 -3.5757 -3.5757 -3.1106 -3.1106 -1.6789 -1.6789 -1.4042 -1.4042 -0.8120 -0.8120 -0.7334 -0.7334 -0.3692 -0.3692 -0.1566 -0.1566 0.6433 0.6433 0.9879 0.9879 1.2911 1.2911 1.5983 1.5983 1.7468 1.7468 1.9141 1.9141 2.0559 2.0559 2.1101 2.1101 2.1921 2.1921 2.3021 2.3021 2.9385 2.9385 3.1411 3.1411 3.3035 3.3035 3.5222 3.5222 3.6844 3.6844 3.8341 3.8341 8.6686 8.6686 8.7461 8.7461 8.9703 8.9703 10.8531 10.8531 11.1533 11.1533 11.2897 11.2897 11.6390 11.6390 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 0.0000 0.0000 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 = 0.4000-0.4220 0.2066 ( 7212 PWs) bands (ev): -20.7713 -20.7713 -16.0485 -16.0485 -16.0012 -16.0012 -13.8886 -13.8886 -13.6804 -13.6804 -13.5712 -13.5712 -13.5235 -13.5235 -13.1826 -13.1826 -13.1706 -13.1706 -7.3781 -7.3781 -5.4424 -5.4424 -5.3864 -5.3864 -3.5644 -3.5644 -3.1368 -3.1368 -1.6343 -1.6343 -1.3835 -1.3835 -0.8992 -0.8992 -0.7364 -0.7364 -0.3565 -0.3565 -0.1445 -0.1445 0.6994 0.6994 1.0980 1.0980 1.3194 1.3194 1.5980 1.5980 1.7321 1.7321 1.8851 1.8851 1.9706 1.9706 2.0909 2.0909 2.1880 2.1880 2.2744 2.2744 2.9182 2.9182 3.2086 3.2086 3.3746 3.3746 3.5018 3.5018 3.6306 3.6306 3.7316 3.7316 8.6935 8.6935 8.7840 8.7840 9.0427 9.0427 10.7846 10.7846 11.0940 11.0940 11.2220 11.2220 11.7705 11.7705 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 0.0000 0.0000 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 = 0.4000-0.4220-0.2193 ( 7215 PWs) bands (ev): -20.7713 -20.7713 -16.0434 -16.0434 -16.0066 -16.0066 -13.8898 -13.8898 -13.6701 -13.6701 -13.5798 -13.5798 -13.5209 -13.5209 -13.2092 -13.2092 -13.1470 -13.1470 -7.3782 -7.3782 -5.4432 -5.4432 -5.3870 -5.3870 -3.5561 -3.5561 -3.1368 -3.1368 -1.6485 -1.6485 -1.3884 -1.3884 -0.8869 -0.8869 -0.7625 -0.7625 -0.3734 -0.3734 -0.0896 -0.0896 0.7542 0.7542 1.0478 1.0478 1.3280 1.3280 1.5900 1.5900 1.7097 1.7097 1.8705 1.8705 1.9643 1.9643 2.0461 2.0461 2.1930 2.1930 2.2953 2.2953 2.9827 2.9827 3.2237 3.2237 3.3322 3.3322 3.5249 3.5249 3.6451 3.6451 3.7049 3.7049 8.6845 8.6845 8.7842 8.7842 9.0376 9.0376 10.8129 10.8129 11.1859 11.1859 11.2889 11.2889 11.5574 11.5574 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 0.0000 0.0000 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 7.8196 ev ! total energy = -361.08470479 Ry Harris-Foulkes estimate = -361.08470479 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.89471875 Ry hartree contribution = 116.16243927 Ry xc contribution = -96.47084387 Ry ewald contribution = -228.88158145 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file BaZrxPO4x2.save init_run : 3.71s CPU 3.83s WALL ( 1 calls) electrons : 259.07s CPU 262.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 3.15s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 223.18s CPU 225.90s WALL ( 24 calls) sum_band : 32.35s CPU 32.71s WALL ( 24 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 25 calls) v_h : 0.00s CPU 0.01s WALL ( 25 calls) v_xc : 0.15s CPU 0.16s WALL ( 25 calls) newd : 3.20s CPU 3.26s WALL ( 25 calls) mix_rho : 0.15s CPU 0.14s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.87s WALL ( 1862 calls) cegterg : 214.19s CPU 216.48s WALL ( 912 calls) Called by sum_band: sum_band:bec : 4.28s CPU 4.27s WALL ( 912 calls) addusdens : 2.89s CPU 2.90s WALL ( 24 calls) Called by *egterg: h_psi : 121.68s CPU 123.35s WALL ( 4128 calls) s_psi : 10.69s CPU 10.75s WALL ( 4128 calls) g_psi : 0.43s CPU 0.34s WALL ( 3178 calls) cdiaghg : 56.21s CPU 56.74s WALL ( 4090 calls) cegterg:over : 9.44s CPU 9.51s WALL ( 3178 calls) cegterg:upda : 8.04s CPU 8.16s WALL ( 3178 calls) cegterg:last : 2.96s CPU 3.01s WALL ( 946 calls) cdiaghg:chol : 3.40s CPU 3.37s WALL ( 4090 calls) cdiaghg:inve : 2.32s CPU 2.34s WALL ( 4090 calls) cdiaghg:para : 4.37s CPU 4.41s WALL ( 8180 calls) Called by h_psi: h_psi:vloc : 98.72s CPU 100.17s WALL ( 4128 calls) h_psi:vnl : 22.45s CPU 22.65s WALL ( 4128 calls) add_vuspsi : 11.62s CPU 11.77s WALL ( 4128 calls) General routines calbec : 14.68s CPU 14.85s WALL ( 5040 calls) fft : 0.34s CPU 0.32s WALL ( 759 calls) ffts : 0.04s CPU 0.04s WALL ( 196 calls) fftw : 108.25s CPU 110.01s WALL ( 1003292 calls) interpolate : 0.14s CPU 0.13s WALL ( 196 calls) Parallel routines fft_scatter : 36.60s CPU 37.89s WALL ( 1004247 calls) PWSCF : 4m28.84s CPU 4m33.92s WALL This run was terminated on: 14: 3: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=