Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:30:44 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 61 61 16 3937 3937 545 Max 62 62 17 3944 3944 553 Sum 4437 4437 1183 283669 283669 39443 bravais-lattice index = 14 lattice parameter (alat) = 9.4294 a.u. unit-cell volume = 2008.6473 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.429355 celldm(2)= 1.517676 celldm(3)= 1.729007 celldm(4)= 0.407884 celldm(5)= 0.002950 celldm(6)= 0.004590 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.006966 1.517660 0.000000 ) a(3) = ( 0.005100 0.705219 1.578641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.004590 -0.001180 ) b(2) = ( 0.000000 0.658909 -0.294351 ) b(3) = ( 0.000000 0.000000 0.633456 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2111521), wk = 0.0444444 k( 3) = ( 0.0000000 0.2196364 -0.0981172), wk = 0.0444444 k( 4) = ( 0.0000000 0.2196364 0.1130350), wk = 0.0444444 k( 5) = ( 0.0000000 0.2196364 -0.3092693), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0009180 -0.0002360), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0009180 0.2109161), wk = 0.0444444 k( 8) = ( 0.2000000 -0.0009180 -0.2113881), wk = 0.0444444 k( 9) = ( 0.2000000 0.2187183 -0.0983531), wk = 0.0444444 k( 10) = ( 0.2000000 0.2187183 0.1127990), wk = 0.0444444 k( 11) = ( 0.2000000 0.2187183 -0.3095053), wk = 0.0444444 k( 12) = ( 0.2000000 -0.2205544 0.0978812), wk = 0.0444444 k( 13) = ( 0.2000000 -0.2205544 0.3090333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.2205544 -0.1132710), wk = 0.0444444 k( 15) = ( 0.4000000 -0.0018361 -0.0004720), wk = 0.0444444 k( 16) = ( 0.4000000 -0.0018361 0.2106801), wk = 0.0444444 k( 17) = ( 0.4000000 -0.0018361 -0.2116241), wk = 0.0444444 k( 18) = ( 0.4000000 0.2178003 -0.0985891), wk = 0.0444444 k( 19) = ( 0.4000000 0.2178003 0.1125630), wk = 0.0444444 k( 20) = ( 0.4000000 0.2178003 -0.3097413), wk = 0.0444444 k( 21) = ( 0.4000000 -0.2214725 0.0976452), wk = 0.0444444 k( 22) = ( 0.4000000 -0.2214725 0.3087973), wk = 0.0444444 k( 23) = ( 0.4000000 -0.2214725 -0.1135070), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 -0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 283669 G-vectors FFT dimensions: ( 64, 96, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.82 Mb ( 994, 120) NL pseudopotentials 3.03 Mb ( 497, 400) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3940) G-vector shells 0.03 Mb ( 3940) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.28 Mb ( 994, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.46 Mb ( 400, 2, 120) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.98404, renormalised to 100.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 52.8 secs total energy = -474.18042505 Ry Harris-Foulkes estimate = -478.17482161 Ry estimated scf accuracy < 5.55989359 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-03, avg # of iterations = 3.1 total cpu time spent up to now is 92.3 secs total energy = -475.63459611 Ry Harris-Foulkes estimate = -478.12324293 Ry estimated scf accuracy < 5.11761817 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 1.6 total cpu time spent up to now is 117.1 secs total energy = -475.57888159 Ry Harris-Foulkes estimate = -476.03520439 Ry estimated scf accuracy < 0.79950380 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 4.2 total cpu time spent up to now is 162.1 secs total energy = -476.63435892 Ry Harris-Foulkes estimate = -477.09699038 Ry estimated scf accuracy < 1.43285061 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 185.8 secs total energy = -476.49060976 Ry Harris-Foulkes estimate = -476.67291509 Ry estimated scf accuracy < 0.56920397 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 3.0 total cpu time spent up to now is 219.5 secs total energy = -476.66566471 Ry Harris-Foulkes estimate = -476.66503238 Ry estimated scf accuracy < 0.00236854 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.37E-06, avg # of iterations = 20.3 total cpu time spent up to now is 295.7 secs total energy = -476.66867048 Ry Harris-Foulkes estimate = -476.67048456 Ry estimated scf accuracy < 0.00530012 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 5.9 total cpu time spent up to now is 326.5 secs total energy = -476.66853198 Ry Harris-Foulkes estimate = -476.66889273 Ry estimated scf accuracy < 0.00160584 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 364.1 secs total energy = -476.66894439 Ry Harris-Foulkes estimate = -476.66897934 Ry estimated scf accuracy < 0.00008691 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 3.9 total cpu time spent up to now is 428.3 secs total energy = -476.66896498 Ry Harris-Foulkes estimate = -476.66896656 Ry estimated scf accuracy < 0.00000857 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 467.4 secs total energy = -476.66896803 Ry Harris-Foulkes estimate = -476.66896976 Ry estimated scf accuracy < 0.00000441 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-09, avg # of iterations = 1.6 total cpu time spent up to now is 492.0 secs total energy = -476.66896775 Ry Harris-Foulkes estimate = -476.66896834 Ry estimated scf accuracy < 0.00000118 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 561.4 secs total energy = -476.66896854 Ry Harris-Foulkes estimate = -476.66896870 Ry estimated scf accuracy < 0.00000103 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 600.0 secs total energy = -476.66896818 Ry Harris-Foulkes estimate = -476.66896855 Ry estimated scf accuracy < 0.00000074 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 3.4 total cpu time spent up to now is 661.9 secs total energy = -476.66896833 Ry Harris-Foulkes estimate = -476.66896835 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 4.1 total cpu time spent up to now is 703.0 secs total energy = -476.66896839 Ry Harris-Foulkes estimate = -476.66896839 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 742.7 secs total energy = -476.66896838 Ry Harris-Foulkes estimate = -476.66896840 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.4 total cpu time spent up to now is 784.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35467 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.1376 -18.1376 -17.5795 -17.5795 -17.4203 -17.4203 -16.6700 -16.6700 -16.4941 -16.4941 -16.3335 -16.3335 -16.1918 -16.1918 -16.0356 -16.0356 -15.8635 -15.8635 -15.6850 -15.6850 -15.4678 -15.4678 -15.3375 -15.3375 -7.5305 -7.5305 -6.4527 -6.4527 -5.7549 -5.7549 -4.9947 -4.9947 -4.4396 -4.4396 -4.3367 -4.3367 -4.0892 -4.0892 -3.7661 -3.7661 -3.5977 -3.5977 -3.3103 -3.3103 -2.9876 -2.9876 -2.6525 -2.6525 -2.3009 -2.3009 -2.0562 -2.0562 -1.7326 -1.7326 -1.6326 -1.6326 -1.4569 -1.4569 -1.3392 -1.3392 -1.2551 -1.2551 -1.1624 -1.1624 -0.9378 -0.9378 -0.7854 -0.7854 -0.6960 -0.6960 -0.6263 -0.6263 -0.5763 -0.5763 -0.3834 -0.3834 -0.3000 -0.3000 -0.1744 -0.1744 -0.0350 -0.0350 0.0957 0.0957 0.3435 0.3435 0.4638 0.4638 0.5541 0.5541 0.7562 0.7562 1.0042 1.0042 1.1980 1.1980 5.8243 5.8243 8.2077 8.2077 8.4494 8.4494 8.9684 8.9684 9.2332 9.2332 9.4655 9.4655 9.6841 9.6841 9.8451 9.8451 10.1366 10.1366 10.3131 10.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2112 ( 35455 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.1250 -18.1249 -17.6182 -17.6180 -17.4012 -17.4009 -16.7106 -16.7103 -16.4942 -16.4937 -16.2429 -16.2421 -16.1681 -16.1671 -16.0321 -16.0308 -15.9247 -15.9236 -15.6884 -15.6882 -15.4929 -15.4924 -15.3223 -15.3219 -7.5026 -7.5025 -6.4238 -6.4232 -5.8891 -5.8885 -4.9745 -4.9739 -4.4318 -4.4307 -4.3272 -4.3255 -4.1069 -4.1059 -3.6863 -3.6858 -3.5841 -3.5836 -3.3260 -3.3249 -2.9961 -2.9957 -2.7203 -2.7195 -2.2670 -2.2658 -1.9580 -1.9563 -1.7277 -1.7254 -1.6275 -1.6244 -1.4603 -1.4592 -1.3235 -1.3169 -1.2445 -1.2408 -1.0183 -1.0122 -0.9538 -0.9480 -0.8989 -0.8973 -0.7418 -0.7395 -0.7016 -0.6945 -0.5879 -0.5848 -0.4439 -0.4413 -0.3231 -0.3198 -0.1829 -0.1787 0.0413 0.0430 0.1669 0.1712 0.3274 0.3290 0.4838 0.4859 0.5199 0.5233 0.7529 0.7560 0.9680 0.9730 1.1079 1.1109 6.2397 6.2399 7.2647 7.2651 8.7631 8.7638 8.8532 8.8541 9.2687 9.2713 9.6868 9.6902 9.8464 9.8517 10.1212 10.1221 10.1963 10.2006 10.4294 10.4309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2196-0.0981 ( 35489 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.1037 -18.1037 -17.6109 -17.6107 -17.4554 -17.4552 -16.6443 -16.6440 -16.4973 -16.4960 -16.3489 -16.3474 -16.1696 -16.1691 -16.0353 -16.0352 -15.8660 -15.8659 -15.6856 -15.6855 -15.4761 -15.4756 -15.3182 -15.3180 -7.4923 -7.4921 -6.6473 -6.6471 -5.7763 -5.7758 -4.7971 -4.7965 -4.5214 -4.5203 -4.3295 -4.3291 -4.0194 -4.0183 -3.7813 -3.7808 -3.5435 -3.5429 -3.2989 -3.2979 -3.0538 -3.0525 -2.6032 -2.6015 -2.1399 -2.1360 -2.0030 -1.9988 -1.7394 -1.7356 -1.6603 -1.6576 -1.4497 -1.4472 -1.3866 -1.3822 -1.2486 -1.2467 -1.0901 -1.0887 -0.9774 -0.9745 -0.8368 -0.8308 -0.7738 -0.7658 -0.6824 -0.6791 -0.6014 -0.5998 -0.5211 -0.5198 -0.2438 -0.2388 -0.1849 -0.1777 -0.0458 -0.0400 0.0657 0.0679 0.2502 0.2528 0.5052 0.5076 0.6782 0.6801 0.8050 0.8079 0.9304 0.9356 1.1089 1.1115 6.3593 6.3597 7.5091 7.5096 8.3817 8.3828 8.6420 8.6425 9.0803 9.0830 9.6984 9.7011 10.0085 10.0105 10.1040 10.1053 10.2740 10.2771 10.4033 10.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2196 0.1130 ( 35435 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.1035 -18.1035 -17.6428 -17.6425 -17.3984 -17.3980 -16.6993 -16.6987 -16.5572 -16.5566 -16.2181 -16.2175 -16.1805 -16.1786 -16.0307 -16.0297 -15.9113 -15.9102 -15.6858 -15.6857 -15.4653 -15.4651 -15.3181 -15.3179 -7.5514 -7.5512 -6.5490 -6.5488 -5.8113 -5.8110 -4.8246 -4.8232 -4.4724 -4.4701 -4.3556 -4.3534 -4.0866 -4.0857 -3.6543 -3.6539 -3.5932 -3.5924 -3.2858 -3.2849 -3.0318 -3.0304 -2.6785 -2.6767 -2.1059 -2.1022 -1.9417 -1.9389 -1.7693 -1.7663 -1.6376 -1.6321 -1.4531 -1.4504 -1.3623 -1.3607 -1.2393 -1.2372 -1.0930 -1.0908 -1.0234 -1.0208 -0.8763 -0.8736 -0.8069 -0.8040 -0.6617 -0.6604 -0.5726 -0.5718 -0.4547 -0.4519 -0.3283 -0.3240 -0.2219 -0.2178 -0.0038 0.0011 0.1059 0.1087 0.2404 0.2423 0.3917 0.3936 0.6076 0.6102 0.8416 0.8431 0.9396 0.9410 1.2108 1.2112 6.3850 6.3852 7.7682 7.7691 8.0816 8.0825 8.3178 8.3185 9.5701 9.5733 9.6878 9.6914 9.9488 9.9511 10.1114 10.1133 10.2553 10.2592 10.4714 10.4749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2196-0.3093 ( 35474 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0966 -18.0966 -17.6419 -17.6418 -17.4257 -17.4256 -16.6839 -16.6834 -16.5293 -16.5283 -16.2527 -16.2523 -16.1511 -16.1494 -16.0302 -16.0293 -15.9203 -15.9186 -15.6874 -15.6872 -15.4831 -15.4827 -15.3102 -15.3096 -7.5140 -7.5138 -6.5738 -6.5731 -5.8546 -5.8540 -4.8654 -4.8641 -4.4243 -4.4235 -4.3364 -4.3336 -4.0690 -4.0683 -3.6792 -3.6785 -3.5859 -3.5845 -3.2744 -3.2730 -3.0749 -3.0742 -2.6594 -2.6586 -2.0330 -2.0283 -1.9093 -1.9057 -1.7486 -1.7459 -1.6500 -1.6446 -1.4785 -1.4768 -1.3812 -1.3761 -1.3025 -1.2980 -1.1534 -1.1496 -0.9889 -0.9883 -0.8193 -0.8165 -0.8046 -0.8011 -0.6707 -0.6661 -0.6020 -0.5979 -0.5036 -0.4996 -0.2836 -0.2799 -0.1840 -0.1811 -0.0043 -0.0000 0.0847 0.0903 0.2647 0.2690 0.4548 0.4560 0.6056 0.6074 0.8193 0.8245 0.9644 0.9702 1.0873 1.0900 6.8784 6.8788 7.1472 7.1473 7.6326 7.6331 9.0902 9.0917 9.4050 9.4072 9.7441 9.7493 9.9488 9.9527 10.0658 10.0703 10.3592 10.3627 10.4983 10.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0009-0.0002 ( 35448 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0688 -18.0685 -17.5751 -17.5742 -17.3710 -17.3704 -16.6976 -16.6968 -16.5069 -16.5052 -16.3498 -16.3477 -16.2299 -16.2276 -16.0836 -16.0825 -15.8806 -15.8791 -15.7519 -15.7513 -15.4525 -15.4515 -15.3286 -15.3281 -7.3521 -7.3514 -6.4396 -6.4379 -5.6413 -5.6399 -5.1379 -5.1359 -4.4812 -4.4781 -4.2901 -4.2878 -4.0860 -4.0855 -3.7891 -3.7873 -3.5039 -3.5032 -3.2335 -3.2320 -2.9468 -2.9458 -2.6537 -2.6527 -2.2318 -2.2305 -2.1249 -2.1207 -1.7824 -1.7775 -1.7149 -1.7107 -1.4980 -1.4943 -1.3971 -1.3947 -1.2304 -1.2271 -1.1321 -1.1271 -0.9867 -0.9840 -0.8668 -0.8632 -0.7406 -0.7384 -0.6461 -0.6402 -0.5134 -0.5116 -0.3970 -0.3936 -0.2949 -0.2884 -0.1064 -0.1034 -0.0337 -0.0287 0.0706 0.0734 0.2774 0.2829 0.4097 0.4133 0.5682 0.5703 0.7247 0.7255 0.9435 0.9460 1.1299 1.1304 6.1927 6.1931 8.3264 8.3275 8.5291 8.5296 8.9475 8.9486 9.2576 9.2590 9.5586 9.5607 9.6753 9.6783 9.7821 9.7840 10.0226 10.0234 10.2892 10.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0009 0.2109 ( 35450 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0583 -18.0580 -17.6036 -17.6029 -17.3553 -17.3546 -16.7205 -16.7195 -16.5296 -16.5272 -16.3036 -16.3020 -16.1637 -16.1618 -16.1042 -16.1025 -15.9169 -15.9146 -15.7543 -15.7538 -15.4684 -15.4670 -15.3191 -15.3185 -7.3314 -7.3307 -6.4175 -6.4158 -5.7789 -5.7773 -5.0914 -5.0896 -4.5051 -4.5016 -4.2981 -4.2970 -4.0694 -4.0677 -3.7248 -3.7233 -3.4484 -3.4482 -3.2583 -3.2563 -2.9073 -2.9063 -2.7064 -2.7057 -2.2435 -2.2413 -1.9899 -1.9857 -1.8162 -1.8144 -1.6577 -1.6560 -1.5521 -1.5495 -1.3542 -1.3484 -1.2460 -1.2407 -1.1549 -1.1508 -1.0377 -1.0315 -0.8384 -0.8347 -0.8106 -0.8060 -0.6096 -0.6080 -0.5796 -0.5779 -0.4543 -0.4499 -0.3299 -0.3248 -0.1104 -0.1089 -0.0650 -0.0623 0.2021 0.2074 0.3139 0.3157 0.4420 0.4456 0.5374 0.5384 0.7427 0.7480 0.9364 0.9401 1.0345 1.0374 6.5534 6.5538 7.4862 7.4865 8.7328 8.7352 8.8994 8.9000 9.2375 9.2380 9.6974 9.6998 9.8866 9.8884 10.0144 10.0172 10.1559 10.1602 10.3507 10.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0009-0.2114 ( 35442 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0570 -18.0567 -17.6098 -17.6090 -17.3495 -17.3489 -16.7351 -16.7345 -16.5054 -16.5032 -16.2729 -16.2714 -16.2258 -16.2231 -16.0732 -16.0720 -15.9376 -15.9355 -15.7479 -15.7468 -15.4640 -15.4627 -15.3194 -15.3187 -7.3292 -7.3285 -6.4188 -6.4172 -5.7894 -5.7879 -5.0925 -5.0906 -4.4397 -4.4349 -4.3549 -4.3535 -4.0507 -4.0497 -3.7481 -3.7463 -3.4668 -3.4656 -3.2030 -3.2012 -2.9594 -2.9571 -2.6983 -2.6975 -2.1903 -2.1893 -2.0379 -2.0349 -1.8009 -1.7961 -1.6645 -1.6605 -1.5640 -1.5604 -1.3470 -1.3414 -1.2599 -1.2551 -1.1520 -1.1499 -0.9806 -0.9782 -0.8506 -0.8443 -0.7856 -0.7816 -0.7230 -0.7163 -0.5249 -0.5206 -0.4352 -0.4337 -0.2724 -0.2709 -0.1873 -0.1833 -0.0566 -0.0550 0.1841 0.1875 0.2858 0.2913 0.4570 0.4617 0.5727 0.5787 0.6632 0.6667 0.9137 0.9208 1.1244 1.1261 6.5549 6.5554 7.4958 7.4962 8.7889 8.7899 8.9307 8.9317 9.3119 9.3142 9.4942 9.4978 9.7266 9.7301 10.0958 10.0977 10.2280 10.2290 10.2848 10.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2187-0.0984 ( 35468 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0373 -18.0371 -17.5889 -17.5880 -17.4150 -17.4144 -16.6994 -16.6988 -16.4924 -16.4911 -16.3589 -16.3567 -16.2177 -16.2145 -16.0836 -16.0824 -15.8806 -15.8791 -15.7514 -15.7505 -15.4505 -15.4490 -15.3135 -15.3127 -7.3181 -7.3172 -6.6423 -6.6410 -5.6785 -5.6767 -4.9018 -4.8997 -4.4908 -4.4894 -4.3248 -4.3200 -3.9985 -3.9976 -3.8436 -3.8420 -3.5287 -3.5280 -3.1923 -3.1913 -3.0029 -3.0018 -2.5791 -2.5783 -2.1618 -2.1577 -2.0369 -2.0339 -1.7365 -1.7347 -1.6696 -1.6666 -1.5435 -1.5410 -1.4115 -1.4099 -1.1944 -1.1929 -1.0971 -1.0948 -1.0039 -0.9975 -0.8952 -0.8897 -0.8521 -0.8467 -0.7606 -0.7525 -0.5697 -0.5658 -0.4877 -0.4836 -0.2678 -0.2630 -0.1511 -0.1497 -0.0200 -0.0176 0.0834 0.0879 0.2610 0.2631 0.4574 0.4606 0.6452 0.6507 0.6630 0.6650 0.9007 0.9055 1.1330 1.1347 6.6631 6.6636 7.7191 7.7199 8.5256 8.5262 8.7521 8.7529 9.0936 9.0958 9.4704 9.4722 9.7940 9.7961 10.0708 10.0721 10.1878 10.1920 10.3753 10.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2187 0.1128 ( 35451 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0373 -18.0370 -17.6156 -17.6149 -17.3632 -17.3625 -16.7440 -16.7426 -16.5520 -16.5500 -16.2779 -16.2763 -16.1828 -16.1804 -16.1020 -16.1006 -15.9058 -15.9036 -15.7475 -15.7467 -15.4462 -15.4450 -15.3138 -15.3133 -7.3735 -7.3726 -6.5559 -6.5544 -5.7092 -5.7076 -4.9274 -4.9260 -4.4549 -4.4526 -4.3199 -4.3180 -4.1118 -4.1106 -3.7609 -3.7593 -3.4953 -3.4947 -3.1385 -3.1363 -3.0684 -3.0668 -2.6068 -2.6058 -2.0685 -2.0647 -1.9810 -1.9762 -1.7523 -1.7495 -1.6852 -1.6826 -1.5357 -1.5322 -1.4263 -1.4210 -1.2301 -1.2273 -1.1662 -1.1629 -1.0647 -1.0610 -0.9221 -0.9189 -0.8383 -0.8329 -0.6726 -0.6642 -0.5203 -0.5162 -0.4508 -0.4470 -0.3294 -0.3240 -0.1640 -0.1619 -0.0203 -0.0125 0.1259 0.1278 0.2438 0.2474 0.3290 0.3309 0.5966 0.5991 0.7467 0.7477 0.9154 0.9181 1.1548 1.1563 6.6728 6.6731 7.9696 7.9710 8.2271 8.2280 8.4699 8.4703 9.3387 9.3408 9.6485 9.6505 9.8570 9.8593 10.0724 10.0741 10.1776 10.1820 10.4357 10.4403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2187-0.3095 ( 35462 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0315 -18.0312 -17.6206 -17.6198 -17.3735 -17.3730 -16.7479 -16.7473 -16.5345 -16.5323 -16.2774 -16.2762 -16.1811 -16.1791 -16.0751 -16.0738 -15.9325 -15.9301 -15.7491 -15.7482 -15.4566 -15.4549 -15.3087 -15.3079 -7.3418 -7.3411 -6.5755 -6.5743 -5.7538 -5.7522 -4.9482 -4.9464 -4.4517 -4.4490 -4.2950 -4.2912 -4.0881 -4.0859 -3.7549 -3.7536 -3.4987 -3.4978 -3.1691 -3.1685 -2.9668 -2.9654 -2.6450 -2.6434 -2.0619 -2.0605 -1.9905 -1.9888 -1.7779 -1.7752 -1.6876 -1.6835 -1.5592 -1.5567 -1.3728 -1.3684 -1.3106 -1.3092 -1.1705 -1.1664 -1.0139 -1.0110 -0.9003 -0.8969 -0.7850 -0.7785 -0.6759 -0.6728 -0.6053 -0.6016 -0.5102 -0.5082 -0.2585 -0.2571 -0.1399 -0.1371 -0.0788 -0.0781 0.0789 0.0816 0.2566 0.2608 0.4742 0.4783 0.6196 0.6233 0.7371 0.7418 0.9577 0.9604 1.0164 1.0201 7.0970 7.0979 7.3909 7.3919 7.8994 7.9004 8.9672 8.9686 9.4095 9.4134 9.5604 9.5617 9.9372 9.9416 10.0512 10.0550 10.2354 10.2364 10.4423 10.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2206 0.0979 ( 35473 PWs) bands (ev): -42.5645 -42.5645 -42.1824 -42.1824 -18.0370 -18.0366 -17.5933 -17.5925 -17.4092 -17.4086 -16.6792 -16.6789 -16.5388 -16.5371 -16.3553 -16.3530 -16.1952 -16.1930 -16.0812 -16.0800 -15.8801 -15.8784 -15.7542 -15.7535 -15.4484 -15.4470 -15.3166 -15.3159 -7.3379 -7.3372 -6.6226 -6.6213 -5.6527 -5.6512 -4.8890 -4.8868 -4.6337 -4.6308 -4.2320 -4.2292 -3.9807 -3.9786 -3.8026 -3.8018 -3.5242 -3.5232 -3.3126 -3.3106 -2.8726 -2.8715 -2.6625 -2.6597 -2.1490 -2.1433 -1.9741 -1.9710 -1.7723 -1.7677 -1.7058 -1.7039 -1.4869 -1.4844 -1.4094 -1.4059 -1.2796 -1.2766 -1.1478 -1.1415 -1.0448 -1.0387 -0.8654 -0.8589 -0.7880 -0.7859 -0.6776 -0.6723 -0.6118 -0.6079 -0.4755 -0.4707 -0.1975 -0.1933 -0.1559 -0.1496 -0.1033 -0.0968 0.0336 0.0386 0.2153 0.2183 0.5227 0.5269 0.6656 0.6691 0.7652 0.7684 0.9005 0.9021 1.0328 1.0348 6.6816 6.6821 7.7265 7.7271 8.5388 8.5397 8.7896 8.7903 8.9730 8.9752 9.5314 9.5354 9.7869 9.7918 10.0702 10.0759 10.2142 10.2177 10.4372 10.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2206 0.3090 ( 35439 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -18.0298 -18.0294 -17.6173 -17.6165 -17.3918 -17.3912 -16.6908 -16.6896 -16.5560 -16.5539 -16.3187 -16.3164 -16.1660 -16.1639 -16.0980 -16.0965 -15.9104 -15.9080 -15.7483 -15.7473 -15.4512 -15.4501 -15.3108 -15.3101 -7.3590 -7.3583 -6.5597 -6.5583 -5.7448 -5.7433 -4.9219 -4.9195 -4.5314 -4.5295 -4.2826 -4.2793 -4.0076 -4.0063 -3.7578 -3.7564 -3.4863 -3.4854 -3.3099 -3.3071 -2.9480 -2.9463 -2.6095 -2.6089 -2.0002 -1.9934 -1.9491 -1.9449 -1.7725 -1.7685 -1.6811 -1.6792 -1.5753 -1.5726 -1.4249 -1.4222 -1.2895 -1.2863 -1.1479 -1.1471 -1.0508 -1.0488 -0.9396 -0.9337 -0.7992 -0.7960 -0.7267 -0.7252 -0.5650 -0.5615 -0.4241 -0.4179 -0.3006 -0.2932 -0.1843 -0.1805 -0.0092 -0.0063 0.0738 0.0770 0.2200 0.2229 0.4105 0.4130 0.6245 0.6289 0.7680 0.7723 0.8872 0.8941 1.1179 1.1188 7.0699 7.0708 7.4541 7.4550 7.9258 7.9265 9.0181 9.0186 9.2604 9.2610 9.5747 9.5770 9.8878 9.8894 10.0389 10.0405 10.2762 10.2772 10.4065 10.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2206-0.1133 ( 35442 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -18.0355 -18.0352 -17.6234 -17.6225 -17.3560 -17.3554 -16.7356 -16.7351 -16.5674 -16.5651 -16.2729 -16.2712 -16.1959 -16.1932 -16.0736 -16.0722 -15.9259 -15.9238 -15.7439 -15.7428 -15.4413 -15.4403 -15.3162 -15.3157 -7.3898 -7.3892 -6.5351 -6.5339 -5.7002 -5.6988 -4.9382 -4.9359 -4.5265 -4.5229 -4.2623 -4.2594 -4.0782 -4.0766 -3.7599 -3.7586 -3.4813 -3.4799 -3.2793 -3.2785 -2.9125 -2.9112 -2.6582 -2.6572 -2.0807 -2.0785 -1.9497 -1.9459 -1.7739 -1.7714 -1.6807 -1.6780 -1.5437 -1.5423 -1.3678 -1.3639 -1.3056 -1.3044 -1.1642 -1.1593 -1.0807 -1.0778 -0.8821 -0.8778 -0.8185 -0.8126 -0.6808 -0.6746 -0.5389 -0.5341 -0.4326 -0.4269 -0.2738 -0.2692 -0.2046 -0.2021 -0.0865 -0.0835 0.1124 0.1158 0.2217 0.2264 0.3374 0.3423 0.6430 0.6489 0.8349 0.8387 0.8534 0.8569 1.1383 1.1396 6.6923 6.6929 8.0093 8.0102 8.2654 8.2665 8.4768 8.4777 9.2026 9.2040 9.6473 9.6495 9.8582 9.8595 10.0377 10.0410 10.2070 10.2095 10.4650 10.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0018-0.0005 ( 35437 PWs) bands (ev): -42.5644 -42.5644 -42.1823 -42.1823 -17.9142 -17.9138 -17.6190 -17.6182 -17.2459 -17.2453 -16.8035 -16.8025 -16.5036 -16.5022 -16.4144 -16.4126 -16.2392 -16.2370 -16.1184 -16.1165 -15.9842 -15.9820 -15.8213 -15.8210 -15.4314 -15.4308 -15.3179 -15.3176 -6.9726 -6.9712 -6.4780 -6.4756 -5.4815 -5.4797 -5.3384 -5.3366 -4.5978 -4.5950 -4.3242 -4.3233 -3.9701 -3.9693 -3.7802 -3.7787 -3.2283 -3.2269 -3.1037 -3.1018 -2.9605 -2.9590 -2.6243 -2.6242 -2.1425 -2.1398 -2.1002 -2.0983 -1.8319 -1.8267 -1.7613 -1.7588 -1.7323 -1.7303 -1.4612 -1.4572 -1.4237 -1.4227 -1.3015 -1.2978 -1.0026 -1.0000 -0.9095 -0.9071 -0.7130 -0.7102 -0.6265 -0.6203 -0.5690 -0.5665 -0.3968 -0.3950 -0.2450 -0.2419 -0.1075 -0.1063 -0.0459 -0.0420 0.1415 0.1460 0.2720 0.2765 0.3865 0.3912 0.5816 0.5833 0.6890 0.6921 0.8186 0.8222 1.0276 1.0285 7.0670 7.0676 8.1181 8.1184 8.6924 8.6931 8.7830 8.7838 9.3010 9.3030 9.6562 9.6595 9.7470 9.7479 9.7954 9.7978 10.0570 10.0592 10.1438 10.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0018 0.2107 ( 35464 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.9111 -17.9106 -17.6225 -17.6218 -17.2428 -17.2421 -16.8055 -16.8049 -16.5277 -16.5260 -16.4118 -16.4112 -16.1990 -16.1971 -16.1423 -16.1414 -15.9738 -15.9716 -15.8230 -15.8229 -15.4356 -15.4348 -15.3157 -15.3153 -6.9702 -6.9689 -6.4817 -6.4797 -5.5555 -5.5532 -5.3237 -5.3216 -4.6240 -4.6214 -4.3151 -4.3142 -3.9188 -3.9184 -3.7025 -3.7012 -3.2475 -3.2469 -3.1034 -3.1027 -2.8227 -2.8211 -2.6893 -2.6887 -2.1890 -2.1867 -2.0338 -2.0291 -1.8982 -1.8968 -1.8069 -1.8018 -1.6677 -1.6650 -1.5078 -1.5059 -1.3304 -1.3286 -1.2754 -1.2739 -1.0358 -1.0339 -0.9063 -0.9031 -0.8320 -0.8243 -0.6675 -0.6658 -0.4942 -0.4915 -0.4596 -0.4547 -0.3284 -0.3269 -0.1698 -0.1671 -0.0503 -0.0478 0.2024 0.2052 0.3474 0.3497 0.3650 0.3665 0.5816 0.5829 0.7024 0.7069 0.8209 0.8246 1.0545 1.0557 7.2984 7.2989 8.0481 8.0485 8.3349 8.3353 8.8021 8.8030 9.3367 9.3380 9.5282 9.5302 9.7459 9.7470 9.8306 9.8331 9.9578 9.9599 10.1782 10.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0018-0.2116 ( 35453 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.9089 -17.9085 -17.6283 -17.6275 -17.2364 -17.2357 -16.8164 -16.8158 -16.5150 -16.5137 -16.3967 -16.3961 -16.2360 -16.2345 -16.1186 -16.1165 -15.9881 -15.9860 -15.8173 -15.8167 -15.4338 -15.4331 -15.3158 -15.3153 -6.9663 -6.9650 -6.4852 -6.4833 -5.5770 -5.5752 -5.3089 -5.3078 -4.5907 -4.5881 -4.3387 -4.3381 -3.9167 -3.9161 -3.7086 -3.7083 -3.2735 -3.2730 -3.0333 -3.0317 -2.8944 -2.8926 -2.6565 -2.6553 -2.1390 -2.1362 -2.1009 -2.0990 -1.9119 -1.9093 -1.7821 -1.7797 -1.6977 -1.6964 -1.4585 -1.4544 -1.3509 -1.3489 -1.2416 -1.2383 -1.0575 -1.0546 -0.8864 -0.8815 -0.8267 -0.8244 -0.7384 -0.7341 -0.4952 -0.4883 -0.4131 -0.4104 -0.3138 -0.3120 -0.1449 -0.1418 -0.0635 -0.0605 0.1489 0.1507 0.3111 0.3153 0.4131 0.4144 0.5688 0.5720 0.6988 0.7005 0.7864 0.7918 1.1122 1.1125 7.3099 7.3110 8.0328 8.0339 8.3087 8.3094 8.9680 8.9692 9.3100 9.3116 9.4403 9.4416 9.6754 9.6787 9.8108 9.8132 9.9403 9.9435 10.0932 10.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2178-0.0986 ( 35483 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.8927 -17.8923 -17.6040 -17.6032 -17.2834 -17.2828 -16.8581 -16.8572 -16.4985 -16.4978 -16.3968 -16.3960 -16.2241 -16.2212 -16.1260 -16.1240 -15.9698 -15.9676 -15.8230 -15.8225 -15.4162 -15.4152 -15.3111 -15.3105 -6.9906 -6.9893 -6.6490 -6.6474 -5.4852 -5.4830 -5.1300 -5.1292 -4.4892 -4.4872 -4.3272 -4.3249 -3.9995 -3.9985 -3.8611 -3.8595 -3.3427 -3.3415 -3.1083 -3.1074 -2.8943 -2.8937 -2.5488 -2.5470 -2.1499 -2.1441 -2.0303 -2.0252 -1.7746 -1.7689 -1.6993 -1.6959 -1.6313 -1.6291 -1.4902 -1.4877 -1.3743 -1.3718 -1.2054 -1.2007 -1.1069 -1.1031 -0.9393 -0.9366 -0.8889 -0.8865 -0.7828 -0.7777 -0.5659 -0.5632 -0.4605 -0.4550 -0.2679 -0.2668 -0.1561 -0.1519 0.0429 0.0461 0.1206 0.1259 0.2332 0.2371 0.4012 0.4040 0.5679 0.5741 0.6659 0.6703 0.8208 0.8234 1.1175 1.1197 7.3987 7.3994 8.0801 8.0809 8.5027 8.5036 8.8551 8.8574 9.1467 9.1499 9.3763 9.3796 9.4919 9.4964 9.8296 9.8311 10.0530 10.0550 10.2096 10.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2178 0.1126 ( 35473 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.8927 -17.8923 -17.6089 -17.6082 -17.2687 -17.2681 -16.8650 -16.8643 -16.5173 -16.5159 -16.3958 -16.3952 -16.1938 -16.1916 -16.1505 -16.1488 -15.9646 -15.9624 -15.8173 -15.8172 -15.4156 -15.4149 -15.3119 -15.3115 -7.0148 -7.0134 -6.6206 -6.6189 -5.4985 -5.4961 -5.1557 -5.1542 -4.5016 -4.4995 -4.3022 -4.3003 -4.0408 -4.0406 -3.7755 -3.7737 -3.3556 -3.3551 -3.0867 -3.0855 -2.9577 -2.9569 -2.5062 -2.5050 -2.0442 -2.0416 -2.0042 -2.0017 -1.7771 -1.7750 -1.7335 -1.7304 -1.6321 -1.6294 -1.5394 -1.5369 -1.3939 -1.3899 -1.2231 -1.2205 -1.1327 -1.1288 -0.9959 -0.9941 -0.8648 -0.8624 -0.6658 -0.6629 -0.6094 -0.6074 -0.4259 -0.4234 -0.2761 -0.2740 -0.1308 -0.1287 0.0263 0.0298 0.0617 0.0646 0.2401 0.2451 0.3605 0.3611 0.6262 0.6317 0.6908 0.6994 0.8077 0.8104 1.0457 1.0486 7.3762 7.3766 8.2006 8.2011 8.6137 8.6149 8.6752 8.6761 9.1180 9.1190 9.4076 9.4093 9.5480 9.5497 9.8107 9.8117 10.1028 10.1053 10.2167 10.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2178-0.3097 ( 35453 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.8908 -17.8904 -17.6127 -17.6119 -17.2594 -17.2588 -16.8851 -16.8842 -16.5174 -16.5165 -16.3806 -16.3802 -16.2046 -16.2034 -16.1231 -16.1212 -15.9813 -15.9793 -15.8183 -15.8178 -15.4182 -15.4172 -15.3103 -15.3097 -7.0052 -7.0038 -6.6295 -6.6280 -5.5233 -5.5208 -5.1551 -5.1536 -4.5022 -4.5000 -4.3281 -4.3265 -3.9791 -3.9779 -3.7701 -3.7689 -3.3660 -3.3658 -3.0791 -3.0775 -2.8342 -2.8313 -2.5939 -2.5929 -2.1097 -2.1065 -2.0174 -2.0158 -1.8457 -1.8446 -1.7287 -1.7258 -1.6230 -1.6205 -1.4456 -1.4417 -1.3295 -1.3284 -1.2585 -1.2568 -1.1100 -1.1049 -0.9966 -0.9956 -0.8307 -0.8298 -0.7690 -0.7671 -0.5910 -0.5853 -0.4774 -0.4745 -0.3042 -0.3008 -0.1544 -0.1512 -0.0229 -0.0197 0.1154 0.1173 0.2315 0.2342 0.4033 0.4068 0.6260 0.6296 0.7210 0.7254 0.8353 0.8379 1.0497 1.0529 7.6314 7.6322 8.0161 8.0178 8.3306 8.3312 8.6801 8.6813 9.1746 9.1763 9.3875 9.3900 9.6313 9.6353 9.8034 9.8066 9.9555 9.9574 10.2618 10.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2215 0.0976 ( 35467 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.8922 -17.8917 -17.6065 -17.6057 -17.2793 -17.2787 -16.8549 -16.8540 -16.5190 -16.5178 -16.3973 -16.3963 -16.2076 -16.2059 -16.1183 -16.1168 -15.9756 -15.9735 -15.8247 -15.8244 -15.4143 -15.4135 -15.3131 -15.3127 -7.0179 -7.0167 -6.6220 -6.6201 -5.4404 -5.4383 -5.1600 -5.1583 -4.5874 -4.5847 -4.2471 -4.2457 -3.9875 -3.9867 -3.8545 -3.8535 -3.3125 -3.3117 -3.1852 -3.1830 -2.8135 -2.8116 -2.6267 -2.6245 -2.1529 -2.1477 -1.9525 -1.9495 -1.8171 -1.8160 -1.7054 -1.7014 -1.6200 -1.6179 -1.4543 -1.4523 -1.3589 -1.3559 -1.2775 -1.2744 -1.1552 -1.1487 -0.9177 -0.9144 -0.8564 -0.8483 -0.7973 -0.7947 -0.5257 -0.5244 -0.4492 -0.4476 -0.2813 -0.2788 -0.1434 -0.1416 -0.0047 -0.0004 0.0975 0.0995 0.1976 0.1997 0.4388 0.4423 0.6245 0.6275 0.7153 0.7205 0.8236 0.8258 1.0489 1.0510 7.4126 7.4134 8.2296 8.2301 8.3311 8.3316 8.7707 8.7716 9.2046 9.2074 9.3300 9.3328 9.6480 9.6530 9.8660 9.8672 10.0662 10.0691 10.1886 10.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2215 0.3088 ( 35465 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.8887 -17.8883 -17.6112 -17.6104 -17.2826 -17.2819 -16.8389 -16.8385 -16.5316 -16.5301 -16.4033 -16.4026 -16.1821 -16.1805 -16.1556 -16.1542 -15.9609 -15.9587 -15.8199 -15.8194 -15.4148 -15.4142 -15.3120 -15.3115 -7.0276 -7.0266 -6.6091 -6.6074 -5.5066 -5.5049 -5.1490 -5.1477 -4.5574 -4.5547 -4.3003 -4.2996 -3.9574 -3.9562 -3.7582 -3.7580 -3.3673 -3.3666 -3.1658 -3.1639 -2.8158 -2.8125 -2.5476 -2.5467 -2.1047 -2.1024 -2.0210 -2.0194 -1.8131 -1.8099 -1.7312 -1.7246 -1.5822 -1.5786 -1.4952 -1.4940 -1.3190 -1.3139 -1.2734 -1.2724 -1.1147 -1.1124 -1.0712 -1.0608 -0.8373 -0.8330 -0.7599 -0.7578 -0.5288 -0.5229 -0.4393 -0.4342 -0.2815 -0.2793 -0.1789 -0.1758 -0.0592 -0.0547 0.1139 0.1180 0.1846 0.1880 0.3875 0.3902 0.6414 0.6467 0.7585 0.7625 0.7738 0.7759 1.1037 1.1051 7.5776 7.5788 8.1259 8.1272 8.4325 8.4334 8.5836 8.5840 9.0917 9.0927 9.4344 9.4381 9.6285 9.6312 9.9005 9.9036 9.9340 9.9361 10.1351 10.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2215-0.1135 ( 35451 PWs) bands (ev): -42.5644 -42.5644 -42.1824 -42.1824 -17.8901 -17.8895 -17.6166 -17.6157 -17.2611 -17.2605 -16.8639 -16.8633 -16.5347 -16.5334 -16.3807 -16.3804 -16.2130 -16.2115 -16.1185 -16.1161 -15.9835 -15.9813 -15.8136 -15.8131 -15.4129 -15.4123 -15.3134 -15.3130 -7.0391 -7.0380 -6.5922 -6.5902 -5.4903 -5.4886 -5.1643 -5.1630 -4.5157 -4.5134 -4.3137 -4.3126 -3.9961 -3.9948 -3.7962 -3.7959 -3.3259 -3.3248 -3.1512 -3.1492 -2.8932 -2.8907 -2.5518 -2.5504 -2.0986 -2.0968 -1.8915 -1.8874 -1.8221 -1.8171 -1.7320 -1.7290 -1.6640 -1.6622 -1.4847 -1.4766 -1.3792 -1.3783 -1.2843 -1.2811 -1.0695 -1.0670 -1.0148 -1.0095 -0.9074 -0.9028 -0.6988 -0.6949 -0.5670 -0.5588 -0.3799 -0.3781 -0.3010 -0.2981 -0.1020 -0.0991 -0.0725 -0.0683 0.1177 0.1214 0.1621 0.1650 0.3933 0.3973 0.6394 0.6442 0.7298 0.7355 0.8252 0.8273 1.0142 1.0165 7.3978 7.3989 8.2653 8.2660 8.5837 8.5847 8.7351 8.7363 8.9388 8.9408 9.4168 9.4218 9.6129 9.6147 9.7889 9.7899 10.1000 10.1043 10.2623 10.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8881 ev ! total energy = -476.66896839 Ry Harris-Foulkes estimate = -476.66896839 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.65227366 Ry hartree contribution = 227.91073486 Ry xc contribution = -129.23472449 Ry ewald contribution = -209.69270509 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file LiAlxSiO3x2.save init_run : 20.43s CPU 12.93s WALL ( 1 calls) electrons : 1020.18s CPU 768.10s WALL ( 1 calls) Called by init_run: wfcinit : 18.27s CPU 11.41s WALL ( 1 calls) potinit : 0.28s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 825.94s CPU 652.77s WALL ( 18 calls) sum_band : 182.28s CPU 94.10s WALL ( 18 calls) v_of_rho : 0.70s CPU 0.39s WALL ( 19 calls) v_h : 0.05s CPU 0.03s WALL ( 19 calls) v_xc : 0.65s CPU 0.36s WALL ( 19 calls) newd : 10.60s CPU 6.27s WALL ( 19 calls) mix_rho : 0.85s CPU 0.46s WALL ( 18 calls) Called by c_bands: init_us_2 : 3.46s CPU 1.85s WALL ( 851 calls) cegterg : 788.99s CPU 633.53s WALL ( 418 calls) Called by sum_band: sum_band:bec : 12.33s CPU 6.23s WALL ( 414 calls) addusdens : 4.37s CPU 2.93s WALL ( 18 calls) Called by *egterg: h_psi : 521.74s CPU 366.44s WALL ( 2135 calls) s_psi : 27.06s CPU 26.28s WALL ( 2135 calls) g_psi : 0.62s CPU 0.62s WALL ( 1694 calls) cdiaghg : 112.41s CPU 112.67s WALL ( 2112 calls) cegterg:over : 25.86s CPU 25.91s WALL ( 1694 calls) cegterg:upda : 54.27s CPU 54.24s WALL ( 1694 calls) cegterg:last : 40.16s CPU 40.22s WALL ( 441 calls) cdiaghg:chol : 3.40s CPU 3.50s WALL ( 2112 calls) cdiaghg:inve : 2.40s CPU 2.56s WALL ( 2112 calls) cdiaghg:para : 5.95s CPU 6.14s WALL ( 4224 calls) Called by h_psi: h_psi:vloc : 461.69s CPU 312.18s WALL ( 2135 calls) h_psi:vnl : 58.15s CPU 52.73s WALL ( 2135 calls) add_vuspsi : 26.40s CPU 24.39s WALL ( 2135 calls) General routines calbec : 56.30s CPU 40.84s WALL ( 2549 calls) fft : 1.78s CPU 0.99s WALL ( 357 calls) fftw : 576.25s CPU 367.21s WALL ( 699172 calls) Parallel routines fft_scatter : 346.31s CPU 245.38s WALL ( 699529 calls) PWSCF : 17m42.96s CPU 13m27.37s WALL This run was terminated on: 15:44:12 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=