Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 2589 1140 172 Max 34 20 6 2599 1160 185 Sum 2383 1381 397 186797 82587 12679 bravais-lattice index = 14 lattice parameter (alat) = 10.3066 a.u. unit-cell volume = 1895.6887 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 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)= 10.306561 celldm(2)= 1.000000 celldm(3)= 2.000001 celldm(4)= 0.021612 celldm(5)= 0.021612 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866026 0.000000 ) a(3) = ( 0.043224 0.024956 1.999378 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.014413 ) b(2) = ( 0.000000 1.154700 -0.014413 ) b(3) = ( 0.000000 0.000000 0.500156 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 1.00) 4 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 = 2 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.4999996 -0.8660256 0.0000000 ) ( -0.8660256 0.4999996 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.4999996 0.8660256 0.0000000 ) ( 0.8660256 -0.4999996 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cryst. axis [0,1,0] -C2 -2 180 deg rotation - cryst. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cryst. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 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 0.1667185), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309400 -0.0028825), wk = 0.0533333 k( 4) = ( 0.0000000 0.2309400 0.1638360), wk = 0.0533333 k( 5) = ( 0.0000000 0.2309400 -0.1696010), wk = 0.0533333 k( 6) = ( 0.0000000 0.4618801 -0.0057650), wk = 0.0533333 k( 7) = ( 0.0000000 0.4618801 0.1609535), wk = 0.0533333 k( 8) = ( 0.0000000 0.4618801 -0.1724836), wk = 0.0533333 k( 9) = ( 0.2000000 0.1154701 -0.0057650), wk = 0.0266667 k( 10) = ( 0.2000000 0.1154701 0.1609535), wk = 0.0266667 k( 11) = ( 0.2000000 0.1154701 -0.1724836), wk = 0.0266667 k( 12) = ( 0.2000000 0.3464102 -0.0086476), wk = 0.0533333 k( 13) = ( 0.2000000 0.3464102 0.1580709), wk = 0.0533333 k( 14) = ( 0.2000000 0.3464102 -0.1753661), wk = 0.0533333 k( 15) = ( 0.2000000 -0.5773500 0.0028825), wk = 0.0533333 k( 16) = ( 0.2000000 -0.5773500 0.1696010), wk = 0.0533333 k( 17) = ( 0.2000000 -0.5773500 -0.1638360), wk = 0.0533333 k( 18) = ( 0.2000000 -0.3464100 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.3464100 0.1667185), wk = 0.0533333 k( 20) = ( 0.4000000 0.2309402 -0.0115301), wk = 0.0266667 k( 21) = ( 0.4000000 0.2309402 0.1551884), wk = 0.0266667 k( 22) = ( 0.4000000 0.2309402 -0.1782486), wk = 0.0266667 k( 23) = ( 0.4000000 -0.6928199 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.6928199 0.1667185), wk = 0.0533333 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 13) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0533333 k( 16) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0533333 k( 18) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 21) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 Dense grid: 186797 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 82587 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 298, 116) NL pseudopotentials 0.61 Mb ( 149, 270) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2596) G-vector shells 0.02 Mb ( 2537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 298, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.96 Mb ( 270, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.95744, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 71.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 26.9 secs total energy = -531.57212771 Ry Harris-Foulkes estimate = -533.58260592 Ry estimated scf accuracy < 2.69576006 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 6.5 total cpu time spent up to now is 46.9 secs total energy = -530.85949273 Ry Harris-Foulkes estimate = -534.52510505 Ry estimated scf accuracy < 10.19347562 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 5.7 total cpu time spent up to now is 61.8 secs total energy = -532.87967502 Ry Harris-Foulkes estimate = -533.02087868 Ry estimated scf accuracy < 0.38081805 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 6.5 total cpu time spent up to now is 75.2 secs total energy = -532.93107117 Ry Harris-Foulkes estimate = -532.97424526 Ry estimated scf accuracy < 0.12449967 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.4 total cpu time spent up to now is 85.6 secs total energy = -532.93028044 Ry Harris-Foulkes estimate = -532.95643162 Ry estimated scf accuracy < 0.08980043 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.35E-05, avg # of iterations = 7.2 total cpu time spent up to now is 98.1 secs total energy = -532.94224931 Ry Harris-Foulkes estimate = -532.94556362 Ry estimated scf accuracy < 0.01450625 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.51E-05, avg # of iterations = 9.1 total cpu time spent up to now is 117.0 secs total energy = -532.94613674 Ry Harris-Foulkes estimate = -532.94670581 Ry estimated scf accuracy < 0.00181738 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.89E-06, avg # of iterations = 5.2 total cpu time spent up to now is 130.0 secs total energy = -532.94640066 Ry Harris-Foulkes estimate = -532.94652888 Ry estimated scf accuracy < 0.00054514 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 2.9 total cpu time spent up to now is 139.7 secs total energy = -532.94642024 Ry Harris-Foulkes estimate = -532.94645136 Ry estimated scf accuracy < 0.00011110 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 4.2 total cpu time spent up to now is 155.0 secs total energy = -532.94645648 Ry Harris-Foulkes estimate = -532.94646045 Ry estimated scf accuracy < 0.00001046 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.2 total cpu time spent up to now is 165.5 secs total energy = -532.94645810 Ry Harris-Foulkes estimate = -532.94645819 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 4.6 total cpu time spent up to now is 184.2 secs total energy = -532.94645867 Ry Harris-Foulkes estimate = -532.94645897 Ry estimated scf accuracy < 0.00000106 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 2.2 total cpu time spent up to now is 193.7 secs total energy = -532.94645850 Ry Harris-Foulkes estimate = -532.94645871 Ry estimated scf accuracy < 0.00000035 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 209.6 secs total energy = -532.94645870 Ry Harris-Foulkes estimate = -532.94645880 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 1.0 total cpu time spent up to now is 218.4 secs total energy = -532.94645863 Ry Harris-Foulkes estimate = -532.94645871 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 233.2 secs total energy = -532.94645870 Ry Harris-Foulkes estimate = -532.94645872 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 3.2 total cpu time spent up to now is 243.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10347 PWs) bands (ev): -36.0060 -36.0060 -27.6568 -27.6568 -27.6552 -27.6552 -23.5476 -23.5476 -22.5344 -22.5344 -21.6470 -21.6470 -21.2378 -21.2378 -19.0279 -19.0279 -18.1705 -18.1705 -17.9323 -17.9323 -17.3554 -17.3554 -17.2271 -17.2271 -16.9651 -16.9651 -16.1580 -16.1580 -13.4438 -13.4438 -11.3259 -11.3259 -11.3197 -11.3197 -11.0727 -11.0727 -11.0714 -11.0714 -11.0531 -11.0531 -11.0303 -11.0303 -9.7003 -9.7003 -7.5911 -7.5911 -7.1261 -7.1261 -6.7150 -6.7150 -6.5088 -6.5088 -5.9289 -5.9289 -5.3842 -5.3842 -4.4784 -4.4784 -4.4288 -4.4288 -4.4217 -4.4217 -4.1478 -4.1478 -4.0121 -4.0121 -1.9375 -1.9375 -1.3355 -1.3355 -1.0010 -1.0010 -0.6753 -0.6753 -0.6442 -0.6442 -0.1766 -0.1766 0.1703 0.1703 0.4125 0.4125 0.5381 0.5381 0.8203 0.8203 1.0313 1.0313 1.5077 1.5077 1.5560 1.5560 2.1476 2.1476 3.0730 3.0730 3.6390 3.6390 3.8980 3.8980 5.7175 5.7175 6.8225 6.8225 7.2749 7.2749 7.8050 7.8050 7.9523 7.9523 8.2480 8.2481 8.2747 8.2747 8.3090 8.3727 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 10336 PWs) bands (ev): -36.0060 -36.0060 -27.6568 -27.6568 -27.6552 -27.6552 -23.5476 -23.5476 -22.5344 -22.5344 -21.6470 -21.6470 -21.2378 -21.2378 -19.0279 -19.0279 -18.1705 -18.1705 -17.9323 -17.9323 -17.3554 -17.3554 -17.2271 -17.2271 -16.9651 -16.9651 -16.1580 -16.1580 -13.4437 -13.4437 -11.3357 -11.3357 -11.3108 -11.3108 -11.0816 -11.0816 -11.0670 -11.0670 -11.0635 -11.0635 -11.0137 -11.0137 -9.7013 -9.7013 -7.5906 -7.5906 -7.1261 -7.1261 -6.7148 -6.7148 -6.5094 -6.5094 -5.9288 -5.9288 -5.3843 -5.3843 -4.4784 -4.4784 -4.4289 -4.4289 -4.4215 -4.4215 -4.1477 -4.1477 -4.0123 -4.0123 -1.9409 -1.9409 -1.3341 -1.3341 -1.0004 -1.0004 -0.6753 -0.6753 -0.6386 -0.6386 -0.1767 -0.1767 0.1707 0.1707 0.4122 0.4122 0.5380 0.5380 0.8204 0.8204 1.0239 1.0239 1.5079 1.5079 1.5558 1.5558 2.1774 2.1774 3.0689 3.0689 3.5071 3.5071 3.9694 3.9694 5.9710 5.9710 6.5046 6.5046 7.3144 7.3144 7.8587 7.8587 7.9826 7.9826 8.2428 8.2429 8.3144 8.3165 8.3252 8.3252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0029 ( 10313 PWs) bands (ev): -36.0057 -36.0057 -27.6566 -27.6566 -27.6552 -27.6552 -23.5655 -23.5655 -22.5192 -22.5192 -21.6705 -21.6705 -21.2369 -21.2369 -18.8560 -18.8560 -18.2417 -18.2417 -17.8969 -17.8969 -17.7171 -17.7171 -17.0930 -17.0930 -16.6500 -16.6500 -16.3905 -16.3905 -13.4104 -13.4104 -11.3276 -11.3276 -11.3189 -11.3189 -11.0790 -11.0790 -11.0690 -11.0690 -11.0495 -11.0495 -11.0288 -11.0288 -9.6636 -9.6636 -7.5414 -7.5414 -7.1966 -7.1966 -6.5813 -6.5813 -6.4752 -6.4752 -5.8880 -5.8880 -5.4878 -5.4878 -4.6742 -4.6742 -4.4764 -4.4764 -4.4158 -4.4158 -4.0733 -4.0733 -3.9205 -3.9205 -2.0353 -2.0353 -1.3846 -1.3846 -1.1758 -1.1758 -0.7305 -0.7305 -0.5964 -0.5964 -0.3535 -0.3535 0.1898 0.1898 0.4277 0.4277 0.5403 0.5403 0.8193 0.8193 1.1725 1.1725 1.4543 1.4543 1.5573 1.5573 2.2152 2.2152 3.3135 3.3135 3.7449 3.7449 4.0351 4.0351 5.9319 5.9319 6.8217 6.8217 7.0483 7.0483 7.4506 7.4506 7.8072 7.8072 7.9125 7.9125 7.9611 7.9611 8.1994 8.1994 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 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1638 ( 10327 PWs) bands (ev): -36.0057 -36.0057 -27.6565 -27.6565 -27.6553 -27.6553 -23.5655 -23.5655 -22.5192 -22.5192 -21.6705 -21.6705 -21.2369 -21.2369 -18.8560 -18.8560 -18.2417 -18.2417 -17.8969 -17.8969 -17.7171 -17.7171 -17.0930 -17.0930 -16.6500 -16.6500 -16.3905 -16.3905 -13.4103 -13.4103 -11.3346 -11.3346 -11.3123 -11.3123 -11.0797 -11.0797 -11.0683 -11.0683 -11.0630 -11.0630 -11.0147 -11.0147 -9.6640 -9.6640 -7.5414 -7.5414 -7.1966 -7.1966 -6.5814 -6.5814 -6.4753 -6.4753 -5.8878 -5.8878 -5.4879 -5.4879 -4.6740 -4.6740 -4.4767 -4.4767 -4.4156 -4.4156 -4.0734 -4.0734 -3.9205 -3.9205 -2.0379 -2.0379 -1.3840 -1.3840 -1.1748 -1.1748 -0.7296 -0.7296 -0.5937 -0.5937 -0.3531 -0.3531 0.1902 0.1902 0.4278 0.4278 0.5402 0.5402 0.8208 0.8208 1.1688 1.1688 1.4549 1.4549 1.5569 1.5569 2.2204 2.2204 3.3252 3.3252 3.6864 3.6864 4.0434 4.0434 6.1259 6.1259 6.6377 6.6377 7.0331 7.0331 7.4787 7.4787 7.7412 7.7412 7.8460 7.8460 7.9890 7.9890 8.3571 8.3572 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1696 ( 10311 PWs) bands (ev): -36.0057 -36.0057 -27.6565 -27.6565 -27.6552 -27.6552 -23.5655 -23.5655 -22.5192 -22.5192 -21.6705 -21.6705 -21.2369 -21.2369 -18.8560 -18.8560 -18.2417 -18.2417 -17.8969 -17.8969 -17.7171 -17.7171 -17.0930 -17.0930 -16.6500 -16.6500 -16.3905 -16.3905 -13.4104 -13.4104 -11.3335 -11.3335 -11.3131 -11.3131 -11.0801 -11.0801 -11.0683 -11.0683 -11.0603 -11.0603 -11.0169 -11.0169 -9.6643 -9.6643 -7.5409 -7.5409 -7.1966 -7.1966 -6.5812 -6.5812 -6.4757 -6.4757 -5.8879 -5.8879 -5.4879 -5.4879 -4.6740 -4.6740 -4.4763 -4.4763 -4.4160 -4.4160 -4.0733 -4.0733 -3.9205 -3.9205 -2.0375 -2.0375 -1.3841 -1.3841 -1.1752 -1.1752 -0.7295 -0.7295 -0.5939 -0.5939 -0.3534 -0.3534 0.1901 0.1901 0.4281 0.4281 0.5401 0.5401 0.8187 0.8187 1.1687 1.1687 1.4539 1.4539 1.5570 1.5570 2.2389 2.2389 3.3094 3.3094 3.6327 3.6327 4.1035 4.1035 6.1536 6.1536 6.6001 6.6001 6.9994 6.9994 7.4538 7.4538 7.8174 7.8174 7.8441 7.8441 8.0926 8.0926 8.2178 8.2178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0058 ( 10314 PWs) bands (ev): -36.0052 -36.0052 -27.6561 -27.6561 -27.6553 -27.6553 -23.5939 -23.5939 -22.4943 -22.4943 -21.7043 -21.7043 -21.2354 -21.2354 -18.5549 -18.5549 -18.3987 -18.3987 -17.9124 -17.9124 -17.6907 -17.6907 -17.1270 -17.1270 -16.8947 -16.8947 -16.2768 -16.2768 -13.3601 -13.3601 -11.3290 -11.3290 -11.3194 -11.3194 -11.0805 -11.0805 -11.0744 -11.0744 -11.0449 -11.0449 -11.0252 -11.0252 -9.6012 -9.6012 -7.4534 -7.4534 -7.3363 -7.3363 -6.4215 -6.4215 -6.2929 -6.2929 -5.8356 -5.8356 -5.7226 -5.7226 -4.8120 -4.8120 -4.5725 -4.5725 -4.3694 -4.3694 -4.0865 -4.0865 -3.7884 -3.7884 -2.1817 -2.1817 -1.5237 -1.5237 -1.3870 -1.3870 -0.7624 -0.7624 -0.5696 -0.5696 -0.4737 -0.4737 -0.1793 -0.1793 0.5354 0.5354 0.6717 0.6717 0.8655 0.8655 1.1147 1.1147 1.5676 1.5676 1.6161 1.6161 2.3094 2.3094 3.7884 3.7884 3.9379 3.9379 4.4684 4.4684 5.5241 5.5241 6.3455 6.3455 7.1268 7.1268 7.5478 7.5478 7.5930 7.5930 7.7739 7.7739 7.8356 7.8356 8.4344 8.4344 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 0.5893 0.5893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1610 ( 10306 PWs) bands (ev): -36.0052 -36.0052 -27.6560 -27.6560 -27.6553 -27.6553 -23.5939 -23.5939 -22.4943 -22.4943 -21.7043 -21.7043 -21.2354 -21.2354 -18.5549 -18.5549 -18.3987 -18.3987 -17.9123 -17.9123 -17.6907 -17.6907 -17.1270 -17.1270 -16.8947 -16.8947 -16.2768 -16.2768 -13.3601 -13.3601 -11.3328 -11.3328 -11.3152 -11.3152 -11.0809 -11.0809 -11.0712 -11.0712 -11.0552 -11.0552 -11.0181 -11.0181 -9.6012 -9.6012 -7.4535 -7.4535 -7.3363 -7.3363 -6.4215 -6.4215 -6.2929 -6.2929 -5.8356 -5.8356 -5.7227 -5.7227 -4.8116 -4.8116 -4.5727 -4.5727 -4.3695 -4.3695 -4.0868 -4.0868 -3.7883 -3.7883 -2.1830 -2.1830 -1.5237 -1.5237 -1.3862 -1.3862 -0.7622 -0.7622 -0.5694 -0.5694 -0.4733 -0.4733 -0.1775 -0.1775 0.5351 0.5351 0.6733 0.6733 0.8657 0.8657 1.1138 1.1138 1.5679 1.5679 1.6159 1.6159 2.3049 2.3049 3.8079 3.8079 3.9276 3.9276 4.4427 4.4427 5.5280 5.5280 6.4133 6.4133 7.0961 7.0961 7.4749 7.4749 7.5717 7.5717 7.7092 7.7092 7.8737 7.8737 8.6765 8.6765 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 0.2548 0.2548 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1725 ( 10314 PWs) bands (ev): -36.0052 -36.0052 -27.6561 -27.6561 -27.6553 -27.6553 -23.5939 -23.5939 -22.4943 -22.4943 -21.7043 -21.7043 -21.2354 -21.2354 -18.5549 -18.5549 -18.3987 -18.3987 -17.9123 -17.9123 -17.6907 -17.6907 -17.1270 -17.1270 -16.8947 -16.8947 -16.2768 -16.2768 -13.3601 -13.3601 -11.3314 -11.3314 -11.3165 -11.3165 -11.0788 -11.0788 -11.0734 -11.0734 -11.0526 -11.0526 -11.0207 -11.0207 -9.6013 -9.6013 -7.4534 -7.4534 -7.3363 -7.3363 -6.4216 -6.4216 -6.2929 -6.2929 -5.8355 -5.8355 -5.7227 -5.7227 -4.8117 -4.8117 -4.5725 -4.5725 -4.3697 -4.3697 -4.0867 -4.0867 -3.7883 -3.7883 -2.1826 -2.1826 -1.5237 -1.5237 -1.3865 -1.3865 -0.7622 -0.7622 -0.5694 -0.5694 -0.4731 -0.4731 -0.1782 -0.1782 0.5358 0.5358 0.6715 0.6715 0.8654 0.8654 1.1138 1.1138 1.5672 1.5672 1.6159 1.6159 2.3120 2.3120 3.8226 3.8226 3.8776 3.8776 4.4857 4.4857 5.5181 5.5181 6.4273 6.4273 7.0405 7.0405 7.4699 7.4699 7.5732 7.5732 7.7459 7.7459 7.9153 7.9153 8.5411 8.5411 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 0.1041 0.1041 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155-0.0058 ( 10315 PWs) bands (ev): -36.0059 -36.0059 -27.6565 -27.6565 -27.6552 -27.6552 -23.5305 -23.5305 -22.5150 -22.5150 -21.6745 -21.6745 -21.2695 -21.2695 -19.0591 -19.0591 -18.2033 -18.2033 -17.9037 -17.9037 -17.3066 -17.3066 -17.2253 -17.2253 -16.9647 -16.9647 -16.1509 -16.1509 -13.4151 -13.4151 -11.3269 -11.3269 -11.3220 -11.3220 -11.0768 -11.0768 -11.0722 -11.0722 -11.0507 -11.0507 -11.0310 -11.0310 -9.6174 -9.6174 -7.6169 -7.6169 -7.1222 -7.1222 -6.6907 -6.6907 -6.5400 -6.5400 -5.9457 -5.9457 -5.4779 -5.4779 -4.7027 -4.7027 -4.3317 -4.3317 -4.2193 -4.2193 -4.1926 -4.1926 -3.9695 -3.9695 -1.9256 -1.9256 -1.4802 -1.4802 -1.1865 -1.1865 -0.8210 -0.8210 -0.5351 -0.5351 -0.5062 -0.5062 0.2220 0.2220 0.4218 0.4218 0.5681 0.5681 0.9660 0.9660 1.1136 1.1136 1.6653 1.6653 1.6883 1.6883 2.1698 2.1698 3.2899 3.2899 3.6985 3.6985 4.0675 4.0675 5.9065 5.9065 6.7746 6.7746 7.1183 7.1183 7.5177 7.5177 7.5951 7.5951 7.7751 7.7751 7.8571 7.8571 8.1898 8.1898 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.1610 ( 10313 PWs) bands (ev): -36.0059 -36.0059 -27.6565 -27.6565 -27.6552 -27.6552 -23.5305 -23.5305 -22.5150 -22.5150 -21.6744 -21.6744 -21.2695 -21.2695 -19.0591 -19.0591 -18.2033 -18.2033 -17.9037 -17.9037 -17.3066 -17.3066 -17.2253 -17.2253 -16.9647 -16.9647 -16.1509 -16.1509 -13.4150 -13.4150 -11.3344 -11.3344 -11.3147 -11.3147 -11.0782 -11.0782 -11.0703 -11.0703 -11.0634 -11.0634 -11.0183 -11.0183 -9.6173 -9.6173 -7.6175 -7.6175 -7.1221 -7.1221 -6.6908 -6.6908 -6.5398 -6.5398 -5.9455 -5.9455 -5.4779 -5.4779 -4.7026 -4.7026 -4.3318 -4.3318 -4.2195 -4.2195 -4.1925 -4.1925 -3.9695 -3.9695 -1.9281 -1.9281 -1.4796 -1.4796 -1.1840 -1.1840 -0.8210 -0.8210 -0.5316 -0.5316 -0.5061 -0.5061 0.2222 0.2222 0.4216 0.4216 0.5679 0.5679 0.9663 0.9663 1.1133 1.1133 1.6653 1.6653 1.6883 1.6883 2.1533 2.1533 3.3208 3.3208 3.7047 3.7047 4.0121 4.0121 6.1039 6.1039 6.6477 6.6477 6.9599 6.9599 7.4795 7.4795 7.7364 7.7364 7.8566 7.8566 7.8921 7.8921 8.1096 8.1096 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155-0.1725 ( 10301 PWs) bands (ev): -36.0059 -36.0059 -27.6565 -27.6565 -27.6552 -27.6552 -23.5305 -23.5305 -22.5150 -22.5150 -21.6745 -21.6745 -21.2695 -21.2695 -19.0591 -19.0591 -18.2033 -18.2033 -17.9037 -17.9037 -17.3066 -17.3066 -17.2253 -17.2253 -16.9647 -16.9647 -16.1509 -16.1509 -13.4151 -13.4151 -11.3323 -11.3323 -11.3163 -11.3163 -11.0791 -11.0791 -11.0704 -11.0704 -11.0574 -11.0574 -11.0236 -11.0236 -9.6179 -9.6179 -7.6166 -7.6166 -7.1221 -7.1221 -6.6907 -6.6907 -6.5403 -6.5403 -5.9456 -5.9456 -5.4779 -5.4779 -4.7027 -4.7027 -4.3318 -4.3318 -4.2192 -4.2192 -4.1925 -4.1925 -3.9696 -3.9696 -1.9278 -1.9278 -1.4796 -1.4796 -1.1846 -1.1846 -0.8210 -0.8210 -0.5328 -0.5328 -0.5062 -0.5062 0.2219 0.2219 0.4217 0.4217 0.5681 0.5681 0.9663 0.9663 1.1073 1.1073 1.6653 1.6653 1.6882 1.6882 2.1893 2.1893 3.3026 3.3026 3.5749 3.5749 4.1463 4.1463 6.1205 6.1205 6.5899 6.5899 6.9572 6.9572 7.5352 7.5352 7.6674 7.6674 7.8512 7.8512 7.8706 7.8706 8.1400 8.1400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0086 ( 10310 PWs) bands (ev): -36.0056 -36.0056 -27.6561 -27.6561 -27.6553 -27.6553 -23.5432 -23.5432 -22.4935 -22.4935 -21.7048 -21.7048 -21.2801 -21.2801 -18.9029 -18.9029 -18.2931 -18.2931 -17.8531 -17.8531 -17.6615 -17.6615 -17.0877 -17.0877 -16.6371 -16.6371 -16.3797 -16.3797 -13.3730 -13.3730 -11.3306 -11.3306 -11.3201 -11.3201 -11.0818 -11.0818 -11.0721 -11.0721 -11.0498 -11.0498 -11.0280 -11.0280 -9.5498 -9.5498 -7.5595 -7.5595 -7.2258 -7.2258 -6.5300 -6.5300 -6.4881 -6.4881 -5.9673 -5.9673 -5.5983 -5.5983 -4.8099 -4.8099 -4.3995 -4.3995 -4.2642 -4.2642 -4.1226 -4.1226 -3.8519 -3.8519 -2.0149 -2.0149 -1.6017 -1.6017 -1.3795 -1.3795 -0.8574 -0.8574 -0.7749 -0.7749 -0.4017 -0.4017 0.2233 0.2233 0.4475 0.4475 0.6038 0.6038 0.8614 0.8614 1.2226 1.2226 1.7021 1.7021 1.7620 1.7620 2.2330 2.2330 3.6366 3.6366 3.8636 3.8636 4.3513 4.3513 6.1923 6.1923 6.3292 6.3292 6.4037 6.4037 7.2749 7.2749 7.6648 7.6648 7.6997 7.6997 8.0019 8.0019 8.6267 8.6268 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.1581 ( 10301 PWs) bands (ev): -36.0056 -36.0056 -27.6561 -27.6561 -27.6553 -27.6553 -23.5432 -23.5432 -22.4935 -22.4935 -21.7048 -21.7048 -21.2801 -21.2801 -18.9029 -18.9029 -18.2931 -18.2931 -17.8531 -17.8531 -17.6614 -17.6614 -17.0877 -17.0877 -16.6371 -16.6371 -16.3797 -16.3797 -13.3731 -13.3731 -11.3339 -11.3339 -11.3166 -11.3166 -11.0812 -11.0812 -11.0707 -11.0707 -11.0581 -11.0581 -11.0220 -11.0220 -9.5497 -9.5497 -7.5601 -7.5601 -7.2257 -7.2257 -6.5299 -6.5299 -6.4881 -6.4881 -5.9672 -5.9672 -5.5983 -5.5983 -4.8098 -4.8098 -4.3995 -4.3995 -4.2645 -4.2645 -4.1225 -4.1225 -3.8519 -3.8519 -2.0163 -2.0163 -1.6017 -1.6017 -1.3778 -1.3778 -0.8574 -0.8574 -0.7739 -0.7739 -0.4006 -0.4006 0.2235 0.2235 0.4476 0.4476 0.6041 0.6041 0.8622 0.8622 1.2237 1.2237 1.7024 1.7024 1.7624 1.7624 2.2130 2.2130 3.6563 3.6563 3.9151 3.9151 4.2704 4.2704 6.3078 6.3078 6.3387 6.3387 6.4038 6.4038 7.1354 7.1354 7.6000 7.6000 7.6827 7.6827 8.1661 8.1661 8.5902 8.5902 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1754 ( 10308 PWs) bands (ev): -36.0056 -36.0056 -27.6561 -27.6561 -27.6553 -27.6553 -23.5432 -23.5432 -22.4935 -22.4935 -21.7048 -21.7048 -21.2801 -21.2801 -18.9029 -18.9029 -18.2931 -18.2931 -17.8531 -17.8531 -17.6614 -17.6614 -17.0877 -17.0877 -16.6371 -16.6371 -16.3797 -16.3797 -13.3731 -13.3731 -11.3307 -11.3307 -11.3191 -11.3191 -11.0794 -11.0794 -11.0722 -11.0722 -11.0517 -11.0517 -11.0293 -11.0293 -9.5498 -9.5498 -7.5596 -7.5596 -7.2258 -7.2258 -6.5300 -6.5300 -6.4881 -6.4881 -5.9672 -5.9672 -5.5984 -5.5984 -4.8097 -4.8097 -4.3994 -4.3994 -4.2644 -4.2644 -4.1227 -4.1227 -3.8518 -3.8518 -2.0156 -2.0156 -1.6017 -1.6017 -1.3782 -1.3782 -0.8574 -0.8574 -0.7744 -0.7744 -0.4010 -0.4010 0.2231 0.2231 0.4471 0.4471 0.6034 0.6034 0.8622 0.8622 1.2209 1.2209 1.7021 1.7021 1.7621 1.7621 2.2320 2.2320 3.7036 3.7036 3.7533 3.7533 4.3950 4.3950 6.2648 6.2648 6.3642 6.3642 6.4143 6.4143 7.0160 7.0160 7.6574 7.6574 7.7455 7.7455 8.1114 8.1114 8.5966 8.5967 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 0.9986 0.9986 0.9497 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0029 ( 10326 PWs) bands (ev): -36.0052 -36.0052 -27.6559 -27.6559 -27.6554 -27.6554 -23.5857 -23.5857 -22.4845 -22.4845 -21.7166 -21.7166 -21.2524 -21.2524 -18.5796 -18.5796 -18.4193 -18.4193 -17.8896 -17.8896 -17.6672 -17.6672 -17.1234 -17.1234 -16.8919 -16.8919 -16.2724 -16.2724 -13.3463 -13.3463 -11.3297 -11.3297 -11.3203 -11.3203 -11.0817 -11.0817 -11.0749 -11.0749 -11.0461 -11.0461 -11.0247 -11.0247 -9.5559 -9.5559 -7.4396 -7.4396 -7.3792 -7.3792 -6.4339 -6.4339 -6.2175 -6.2175 -5.9961 -5.9961 -5.6139 -5.6139 -4.8950 -4.8950 -4.5413 -4.5413 -4.4623 -4.4623 -3.9589 -3.9589 -3.7847 -3.7847 -2.1791 -2.1791 -1.5896 -1.5896 -1.3984 -1.3984 -0.8653 -0.8653 -0.8039 -0.8039 -0.4126 -0.4126 -0.0336 -0.0336 0.4146 0.4146 0.7020 0.7020 0.8155 0.8155 1.2848 1.2848 1.6165 1.6165 1.7286 1.7286 2.3055 2.3055 3.8741 3.8741 4.0067 4.0067 5.0231 5.0231 5.1482 5.1482 6.1975 6.1975 6.4553 6.4553 7.6268 7.6268 7.7035 7.7035 7.8717 7.8717 8.0443 8.0443 8.3844 8.3844 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.1696 ( 10317 PWs) bands (ev): -36.0052 -36.0052 -27.6558 -27.6558 -27.6554 -27.6554 -23.5857 -23.5857 -22.4845 -22.4845 -21.7166 -21.7166 -21.2524 -21.2524 -18.5796 -18.5796 -18.4193 -18.4193 -17.8896 -17.8896 -17.6672 -17.6672 -17.1234 -17.1234 -16.8919 -16.8919 -16.2724 -16.2724 -13.3464 -13.3464 -11.3315 -11.3315 -11.3179 -11.3179 -11.0804 -11.0804 -11.0737 -11.0737 -11.0513 -11.0513 -11.0225 -11.0225 -9.5559 -9.5559 -7.4396 -7.4396 -7.3791 -7.3791 -6.4339 -6.4339 -6.2176 -6.2176 -5.9961 -5.9961 -5.6139 -5.6139 -4.8949 -4.8949 -4.5410 -4.5410 -4.4626 -4.4626 -3.9589 -3.9589 -3.7847 -3.7847 -2.1799 -2.1799 -1.5896 -1.5896 -1.3976 -1.3976 -0.8648 -0.8648 -0.8037 -0.8037 -0.4124 -0.4124 -0.0328 -0.0328 0.4148 0.4148 0.7024 0.7024 0.8157 0.8157 1.2846 1.2846 1.6168 1.6168 1.7287 1.7287 2.2982 2.2982 3.8845 3.8845 4.0079 4.0079 5.0275 5.0275 5.1235 5.1235 6.2060 6.2060 6.4904 6.4904 7.5733 7.5733 7.7189 7.7189 7.7297 7.7297 8.0452 8.0452 8.6776 8.6776 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.1638 ( 10322 PWs) bands (ev): -36.0052 -36.0052 -27.6558 -27.6558 -27.6554 -27.6554 -23.5857 -23.5857 -22.4845 -22.4845 -21.7166 -21.7166 -21.2524 -21.2524 -18.5796 -18.5796 -18.4193 -18.4193 -17.8896 -17.8896 -17.6672 -17.6672 -17.1234 -17.1234 -16.8919 -16.8919 -16.2724 -16.2724 -13.3464 -13.3464 -11.3308 -11.3308 -11.3184 -11.3184 -11.0792 -11.0792 -11.0749 -11.0749 -11.0496 -11.0496 -11.0244 -11.0244 -9.5559 -9.5559 -7.4396 -7.4396 -7.3792 -7.3792 -6.4339 -6.4339 -6.2175 -6.2175 -5.9961 -5.9961 -5.6140 -5.6140 -4.8948 -4.8948 -4.5408 -4.5408 -4.4629 -4.4629 -3.9590 -3.9590 -3.7846 -3.7846 -2.1796 -2.1796 -1.5896 -1.5896 -1.3977 -1.3977 -0.8648 -0.8648 -0.8040 -0.8040 -0.4122 -0.4122 -0.0330 -0.0330 0.4140 0.4140 0.7027 0.7027 0.8157 0.8157 1.2842 1.2842 1.6165 1.6165 1.7288 1.7288 2.3010 2.3010 3.8991 3.8991 3.9812 3.9812 5.0275 5.0275 5.1501 5.1501 6.1859 6.1859 6.4947 6.4947 7.5100 7.5100 7.7047 7.7047 7.8015 7.8015 8.0456 8.0456 8.6446 8.6447 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3464-0.0000 ( 10323 PWs) bands (ev): -36.0052 -36.0052 -27.6562 -27.6562 -27.6553 -27.6553 -23.5989 -23.5989 -22.5005 -22.5005 -21.6964 -21.6964 -21.2250 -21.2250 -18.5405 -18.5405 -18.3857 -18.3857 -17.9254 -17.9254 -17.7058 -17.7058 -17.1291 -17.1291 -16.8963 -16.8963 -16.2795 -16.2795 -13.3691 -13.3691 -11.3273 -11.3273 -11.3201 -11.3201 -11.0794 -11.0794 -11.0743 -11.0743 -11.0439 -11.0439 -11.0260 -11.0260 -9.6290 -9.6290 -7.4297 -7.4297 -7.3562 -7.3562 -6.4052 -6.4052 -6.3553 -6.3553 -5.8146 -5.8146 -5.5680 -5.5680 -4.8472 -4.8472 -4.5806 -4.5806 -4.5546 -4.5546 -3.9109 -3.9109 -3.8489 -3.8489 -2.1896 -2.1896 -1.4269 -1.4269 -1.2673 -1.2673 -0.7901 -0.7901 -0.7136 -0.7136 -0.3777 -0.3777 -0.0813 -0.0813 0.2591 0.2591 0.7999 0.7999 0.8410 0.8410 1.2995 1.2995 1.3923 1.3923 1.5942 1.5942 2.2965 2.2965 3.6870 3.6870 3.9158 3.9158 4.2726 4.2726 6.2609 6.2609 6.3265 6.3265 6.4513 6.4513 7.2056 7.2056 7.6262 7.6262 7.9481 7.9481 8.2268 8.2268 8.6182 8.6182 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 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.1667 ( 10303 PWs) bands (ev): -36.0052 -36.0052 -27.6562 -27.6562 -27.6553 -27.6553 -23.5989 -23.5989 -22.5005 -22.5005 -21.6964 -21.6964 -21.2250 -21.2250 -18.5405 -18.5405 -18.3857 -18.3857 -17.9254 -17.9254 -17.7058 -17.7058 -17.1291 -17.1291 -16.8963 -16.8963 -16.2794 -16.2794 -13.3691 -13.3691 -11.3316 -11.3316 -11.3156 -11.3156 -11.0790 -11.0790 -11.0721 -11.0721 -11.0552 -11.0552 -11.0174 -11.0174 -9.6291 -9.6291 -7.4296 -7.4296 -7.3562 -7.3562 -6.4053 -6.4053 -6.3553 -6.3553 -5.8145 -5.8145 -5.5680 -5.5680 -4.8471 -4.8471 -4.5800 -4.5800 -4.5553 -4.5553 -3.9109 -3.9109 -3.8489 -3.8489 -2.1910 -2.1910 -1.4269 -1.4269 -1.2669 -1.2669 -0.7888 -0.7888 -0.7137 -0.7137 -0.3780 -0.3780 -0.0791 -0.0791 0.2588 0.2588 0.8016 0.8016 0.8413 0.8413 1.2970 1.2970 1.3923 1.3923 1.5942 1.5942 2.3009 2.3009 3.7137 3.7137 3.8506 3.8506 4.2890 4.2890 6.2980 6.2980 6.3932 6.3932 6.4505 6.4505 7.0427 7.0427 7.6282 7.6282 7.9424 7.9424 8.3568 8.3568 8.5950 8.5950 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 0.9971 0.9971 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0115 ( 10310 PWs) bands (ev): -36.0059 -36.0059 -27.6560 -27.6560 -27.6554 -27.6554 -23.5015 -23.5015 -22.4828 -22.4828 -21.7172 -21.7172 -21.3244 -21.3244 -19.1055 -19.1055 -18.2543 -18.2543 -17.8556 -17.8556 -17.2356 -17.2356 -17.2223 -17.2223 -16.9642 -16.9642 -16.1391 -16.1391 -13.3680 -13.3680 -11.3329 -11.3329 -11.3212 -11.3212 -11.0809 -11.0809 -11.0751 -11.0751 -11.0539 -11.0539 -11.0286 -11.0286 -9.4745 -9.4745 -7.5774 -7.5774 -7.2426 -7.2426 -6.6449 -6.6449 -6.5802 -6.5802 -5.9391 -5.9391 -5.6039 -5.6039 -4.8661 -4.8661 -4.3246 -4.3246 -4.1894 -4.1894 -4.0264 -4.0264 -3.9297 -3.9297 -1.8986 -1.8986 -1.7376 -1.7376 -1.3488 -1.3488 -1.0107 -1.0107 -0.8670 -0.8670 -0.4352 -0.4352 0.1822 0.1822 0.3933 0.3933 0.7233 0.7233 1.0629 1.0629 1.2300 1.2300 1.8818 1.8818 1.9162 1.9162 2.1768 2.1768 3.6758 3.6758 3.9210 3.9210 4.5222 4.5222 5.5442 5.5442 6.2918 6.2918 6.9780 6.9780 7.3097 7.3097 7.5336 7.5336 7.5921 7.5921 7.8442 7.8442 8.1777 8.1777 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309 0.1552 ( 10301 PWs) bands (ev): -36.0059 -36.0059 -27.6559 -27.6559 -27.6554 -27.6554 -23.5015 -23.5015 -22.4828 -22.4828 -21.7172 -21.7172 -21.3244 -21.3244 -19.1055 -19.1055 -18.2544 -18.2544 -17.8556 -17.8556 -17.2357 -17.2357 -17.2223 -17.2223 -16.9642 -16.9642 -16.1391 -16.1391 -13.3681 -13.3681 -11.3335 -11.3335 -11.3201 -11.3201 -11.0812 -11.0812 -11.0733 -11.0733 -11.0553 -11.0553 -11.0292 -11.0292 -9.4745 -9.4745 -7.5779 -7.5779 -7.2423 -7.2423 -6.6449 -6.6449 -6.5800 -6.5800 -5.9391 -5.9391 -5.6039 -5.6039 -4.8661 -4.8661 -4.3249 -4.3249 -4.1894 -4.1894 -4.0263 -4.0263 -3.9295 -3.9295 -1.8995 -1.8995 -1.7376 -1.7376 -1.3466 -1.3466 -1.0107 -1.0107 -0.8669 -0.8669 -0.4346 -0.4346 0.1821 0.1821 0.3932 0.3932 0.7232 0.7232 1.0633 1.0633 1.2345 1.2345 1.8819 1.8819 1.9162 1.9162 2.1519 2.1519 3.6958 3.6958 3.9772 3.9772 4.4387 4.4387 5.5659 5.5659 6.3659 6.3659 6.9157 6.9157 7.3863 7.3863 7.5212 7.5212 7.5922 7.5922 7.7445 7.7445 8.1232 8.1232 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1782 ( 10319 PWs) bands (ev): -36.0059 -36.0059 -27.6560 -27.6560 -27.6553 -27.6553 -23.5015 -23.5015 -22.4829 -22.4829 -21.7172 -21.7172 -21.3244 -21.3244 -19.1056 -19.1056 -18.2544 -18.2544 -17.8556 -17.8556 -17.2357 -17.2357 -17.2223 -17.2223 -16.9642 -16.9642 -16.1391 -16.1391 -13.3681 -13.3681 -11.3300 -11.3300 -11.3230 -11.3230 -11.0789 -11.0789 -11.0748 -11.0748 -11.0479 -11.0479 -11.0381 -11.0381 -9.4745 -9.4745 -7.5777 -7.5777 -7.2425 -7.2425 -6.6449 -6.6449 -6.5801 -6.5801 -5.9391 -5.9391 -5.6038 -5.6038 -4.8661 -4.8661 -4.3247 -4.3247 -4.1894 -4.1894 -4.0264 -4.0264 -3.9296 -3.9296 -1.8992 -1.8992 -1.7377 -1.7377 -1.3467 -1.3467 -1.0108 -1.0108 -0.8669 -0.8669 -0.4356 -0.4356 0.1820 0.1820 0.3933 0.3933 0.7232 0.7232 1.0634 1.0634 1.2317 1.2317 1.8818 1.8818 1.9162 1.9162 2.1632 2.1632 3.7358 3.7358 3.8498 3.8498 4.5617 4.5617 5.5155 5.5155 6.3543 6.3543 6.9656 6.9656 7.2990 7.2990 7.5391 7.5391 7.5925 7.5925 7.6983 7.6983 8.2536 8.2536 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 0.9856 0.9856 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6928 0.0000 ( 10310 PWs) bands (ev): -36.0056 -36.0056 -27.6557 -27.6557 -27.6555 -27.6555 -23.5290 -23.5290 -22.4773 -22.4773 -21.7251 -21.7251 -21.3084 -21.3084 -18.9298 -18.9298 -18.3218 -18.3218 -17.8260 -17.8260 -17.6326 -17.6326 -17.0845 -17.0845 -16.6287 -16.6287 -16.3729 -16.3729 -13.3499 -13.3499 -11.3332 -11.3332 -11.3202 -11.3202 -11.0834 -11.0834 -11.0732 -11.0732 -11.0532 -11.0532 -11.0263 -11.0263 -9.4761 -9.4761 -7.4973 -7.4973 -7.3398 -7.3398 -6.5375 -6.5375 -6.4598 -6.4598 -6.0061 -6.0061 -5.5864 -5.5864 -4.9190 -4.9190 -4.4110 -4.4110 -4.3101 -4.3101 -3.9557 -3.9557 -3.8497 -3.8497 -2.0020 -2.0020 -1.7369 -1.7369 -1.4144 -1.4144 -0.9625 -0.9625 -0.9610 -0.9610 -0.3547 -0.3547 0.2123 0.2123 0.4174 0.4174 0.6357 0.6357 0.9192 0.9192 1.2844 1.2844 1.8509 1.8509 1.8676 1.8676 2.2289 2.2289 3.7969 3.7969 4.0142 4.0142 5.0514 5.0514 5.1986 5.1986 6.1094 6.1094 6.4242 6.4242 7.3903 7.3903 7.5819 7.5819 7.9042 7.9042 8.0699 8.0699 8.3334 8.3334 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 0.4340 0.4340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6928 0.1667 ( 10332 PWs) bands (ev): -36.0056 -36.0056 -27.6557 -27.6557 -27.6555 -27.6555 -23.5290 -23.5290 -22.4773 -22.4773 -21.7251 -21.7251 -21.3084 -21.3084 -18.9298 -18.9298 -18.3218 -18.3218 -17.8260 -17.8260 -17.6327 -17.6327 -17.0845 -17.0845 -16.6288 -16.6288 -16.3729 -16.3729 -13.3500 -13.3500 -11.3322 -11.3322 -11.3203 -11.3203 -11.0818 -11.0818 -11.0731 -11.0731 -11.0507 -11.0507 -11.0314 -11.0314 -9.4761 -9.4761 -7.4975 -7.4975 -7.3396 -7.3396 -6.5374 -6.5374 -6.4599 -6.4599 -6.0062 -6.0062 -5.5864 -5.5864 -4.9189 -4.9189 -4.4113 -4.4113 -4.3099 -4.3099 -3.9557 -3.9557 -3.8497 -3.8497 -2.0023 -2.0023 -1.7368 -1.7368 -1.4131 -1.4131 -0.9624 -0.9624 -0.9609 -0.9609 -0.3546 -0.3546 0.2119 0.2119 0.4172 0.4172 0.6359 0.6359 0.9196 0.9196 1.2865 1.2865 1.8510 1.8510 1.8677 1.8677 2.2139 2.2139 3.8178 3.8178 4.0159 4.0159 5.0324 5.0324 5.1983 5.1983 6.1229 6.1229 6.4695 6.4695 7.4062 7.4062 7.5747 7.5747 7.6212 7.6212 8.2283 8.2283 8.4414 8.4414 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 0.1419 0.1419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7933 ev ! total energy = -532.94645870 Ry Harris-Foulkes estimate = -532.94645870 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -912.94161998 Ry hartree contribution = 492.43071123 Ry xc contribution = -117.19032062 Ry ewald contribution = 4.75508470 Ry smearing contrib. (-TS) = -0.00031404 Ry convergence has been achieved in 17 iterations Writing output data file K2CaxNO2x4.save init_run : 4.29s CPU 4.63s WALL ( 1 calls) electrons : 230.91s CPU 233.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 3.80s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 202.20s CPU 204.37s WALL ( 17 calls) sum_band : 26.48s CPU 26.81s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.11s WALL ( 18 calls) newd : 2.02s CPU 2.06s WALL ( 18 calls) mix_rho : 0.08s CPU 0.10s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 840 calls) cegterg : 198.89s CPU 200.71s WALL ( 408 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.11s WALL ( 408 calls) addusdens : 1.72s CPU 1.73s WALL ( 17 calls) Called by *egterg: h_psi : 113.81s CPU 115.52s WALL ( 2368 calls) s_psi : 6.41s CPU 6.34s WALL ( 2368 calls) g_psi : 0.15s CPU 0.15s WALL ( 1936 calls) cdiaghg : 61.72s CPU 61.92s WALL ( 2344 calls) cegterg:over : 8.14s CPU 8.14s WALL ( 1936 calls) cegterg:upda : 5.93s CPU 5.89s WALL ( 1936 calls) cegterg:last : 1.79s CPU 1.79s WALL ( 408 calls) cdiaghg:chol : 2.76s CPU 2.85s WALL ( 2344 calls) cdiaghg:inve : 2.23s CPU 2.12s WALL ( 2344 calls) cdiaghg:para : 4.23s CPU 4.31s WALL ( 4688 calls) Called by h_psi: h_psi:vloc : 98.69s CPU 100.27s WALL ( 2368 calls) h_psi:vnl : 14.82s CPU 14.98s WALL ( 2368 calls) add_vuspsi : 7.14s CPU 7.24s WALL ( 2368 calls) General routines calbec : 10.36s CPU 10.49s WALL ( 2776 calls) fft : 0.30s CPU 0.29s WALL ( 542 calls) ffts : 0.05s CPU 0.05s WALL ( 140 calls) fftw : 113.02s CPU 114.91s WALL ( 612260 calls) interpolate : 0.12s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 69.40s CPU 70.47s WALL ( 612942 calls) PWSCF : 4m 3.34s CPU 4m11.49s WALL This run was terminated on: 5:52:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=