Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:36:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 39 24 6 2187 1050 154 Max 40 25 7 2196 1075 163 Sum 2847 1759 493 157713 76523 11487 bravais-lattice index = 14 lattice parameter (alat) = 10.2839 a.u. unit-cell volume = 1600.4223 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.283889 celldm(2)= 1.041345 celldm(3)= 1.413083 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.041345 0.000000 ) a(3) = ( 0.000000 0.000000 1.413083 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.960296 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707672 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) F 7.00 18.99840 F( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7065417 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5206725 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7065417 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5206725 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2358908), wk = 0.0416667 k( 3) = ( 0.0000000 0.2400741 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2400741 0.2358908), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4801482 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4801482 0.2358908), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2358908), wk = 0.0833333 k( 9) = ( 0.2500000 0.2400741 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2400741 0.2358908), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4801482 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4801482 0.2358908), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2358908), wk = 0.0416667 k( 15) = ( -0.5000000 0.2400741 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2400741 0.2358908), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4801482 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4801482 0.2358908), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 157713 G-vectors FFT dimensions: ( 60, 64, 90) Smooth grid: 76523 G-vectors FFT dimensions: ( 48, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 276, 124) NL pseudopotentials 0.64 Mb ( 138, 304) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2189) G-vector shells 0.01 Mb ( 1114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 276, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.99968, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.6 secs total energy = -583.13448631 Ry Harris-Foulkes estimate = -587.85679345 Ry estimated scf accuracy < 6.10807294 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.6 secs total energy = -584.28669295 Ry Harris-Foulkes estimate = -589.08411747 Ry estimated scf accuracy < 10.78527407 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-03, avg # of iterations = 3.4 total cpu time spent up to now is 46.6 secs total energy = -585.82176397 Ry Harris-Foulkes estimate = -585.95745999 Ry estimated scf accuracy < 0.45583378 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 4.0 total cpu time spent up to now is 63.6 secs total energy = -586.42376857 Ry Harris-Foulkes estimate = -586.48941246 Ry estimated scf accuracy < 0.17741677 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.4 total cpu time spent up to now is 73.3 secs total energy = -586.42724361 Ry Harris-Foulkes estimate = -586.44622654 Ry estimated scf accuracy < 0.04497620 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 3.3 total cpu time spent up to now is 88.2 secs total energy = -586.44810098 Ry Harris-Foulkes estimate = -586.44969263 Ry estimated scf accuracy < 0.00644537 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 1.7 total cpu time spent up to now is 97.8 secs total energy = -586.44706967 Ry Harris-Foulkes estimate = -586.44835130 Ry estimated scf accuracy < 0.00271498 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 4.3 total cpu time spent up to now is 112.4 secs total energy = -586.44813707 Ry Harris-Foulkes estimate = -586.44825356 Ry estimated scf accuracy < 0.00050235 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 121.5 secs total energy = -586.44805839 Ry Harris-Foulkes estimate = -586.44814964 Ry estimated scf accuracy < 0.00021770 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 134.6 secs total energy = -586.44812384 Ry Harris-Foulkes estimate = -586.44812698 Ry estimated scf accuracy < 0.00001002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-09, avg # of iterations = 1.3 total cpu time spent up to now is 144.1 secs total energy = -586.44812333 Ry Harris-Foulkes estimate = -586.44812451 Ry estimated scf accuracy < 0.00000253 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 158.0 secs total energy = -586.44812463 Ry Harris-Foulkes estimate = -586.44812493 Ry estimated scf accuracy < 0.00000084 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 166.4 secs total energy = -586.44812465 Ry Harris-Foulkes estimate = -586.44812469 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.2 total cpu time spent up to now is 180.8 secs total energy = -586.44812473 Ry Harris-Foulkes estimate = -586.44812474 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 189.7 secs total energy = -586.44812473 Ry Harris-Foulkes estimate = -586.44812473 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 204.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9587 PWs) bands (ev): -19.1200 -19.1200 -18.9898 -18.9898 -18.9427 -18.9427 -18.9357 -18.9357 -15.8907 -15.8907 -15.6760 -15.6760 -15.0388 -15.0388 -14.8776 -14.8776 -13.6642 -13.6642 -13.4471 -13.4471 -13.4266 -13.4266 -13.3491 -13.3491 -8.2546 -8.2546 -8.1771 -8.1771 -6.7763 -6.7763 -5.6268 -5.6268 -3.2893 -3.2893 -2.9974 -2.9974 -2.6552 -2.6552 -2.4554 -2.4554 -1.6074 -1.6074 -1.4678 -1.4678 -1.0234 -1.0234 -0.7458 -0.7458 -0.5739 -0.5739 -0.4167 -0.4167 -0.2111 -0.2111 -0.0269 -0.0269 0.3132 0.3132 0.4951 0.4951 0.5070 0.5070 0.6319 0.6319 0.8865 0.8865 1.0464 1.0464 1.2804 1.2804 1.3642 1.3642 1.7515 1.7515 1.8977 1.8977 2.1307 2.1307 2.1637 2.1637 2.1809 2.1809 2.5623 2.5623 2.6442 2.6442 2.6686 2.6686 3.1514 3.1514 3.2760 3.2760 3.3068 3.3068 3.3881 3.3881 3.4854 3.4854 3.5384 3.5384 3.5919 3.5919 3.6607 3.6607 6.6430 6.6430 7.0214 7.0214 7.5719 7.5719 8.3908 8.3908 9.0229 9.0229 9.4627 9.4627 9.7211 9.7211 10.1920 10.1920 10.6347 10.6347 10.7396 10.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2359 ( 9551 PWs) bands (ev): -19.0927 -19.0922 -19.0313 -19.0306 -18.9324 -18.9324 -18.9323 -18.9321 -15.8549 -15.8502 -15.7531 -15.7469 -14.9757 -14.9735 -14.8998 -14.8997 -13.6438 -13.6363 -13.5437 -13.5294 -13.3832 -13.3802 -13.3323 -13.3291 -8.2555 -8.2498 -8.2204 -8.2153 -6.4996 -6.4917 -5.9326 -5.9231 -3.2089 -3.2000 -3.0532 -3.0422 -2.7119 -2.7058 -2.6319 -2.6095 -1.5094 -1.4314 -1.1822 -1.1728 -1.1574 -1.0791 -0.8095 -0.7651 -0.6586 -0.6255 -0.5517 -0.4991 -0.3279 -0.2768 -0.1441 -0.0524 0.4330 0.4441 0.6305 0.6371 0.7057 0.7071 0.7279 0.7521 0.9097 0.9171 1.0357 1.0651 1.1303 1.1328 1.2730 1.2736 1.8890 1.9052 1.9910 1.9985 2.0187 2.0212 2.2249 2.2356 2.3973 2.3995 2.4421 2.4470 2.5456 2.5588 2.8049 2.8182 3.0551 3.0664 3.1208 3.1427 3.1536 3.1617 3.1841 3.1957 3.3053 3.3449 3.3887 3.4101 3.7660 3.7852 3.8219 3.8338 6.8228 7.0204 7.1274 7.2073 7.7135 7.8394 8.0987 8.2503 8.9305 8.9727 9.0662 9.1645 9.7857 9.8689 10.0520 10.0539 10.5014 10.5973 10.6848 10.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2401-0.0000 ( 9558 PWs) bands (ev): -19.0946 -19.0944 -18.9965 -18.9964 -18.9451 -18.9451 -18.9441 -18.9440 -15.8154 -15.8109 -15.5593 -15.5571 -15.2593 -15.2481 -14.9585 -14.9579 -13.6641 -13.6441 -13.5315 -13.5050 -13.3709 -13.3611 -13.3315 -13.3232 -8.1374 -8.1336 -7.7402 -7.7263 -7.0521 -7.0491 -6.0168 -6.0106 -3.1601 -3.0612 -2.9170 -2.8294 -2.6926 -2.6458 -2.6138 -2.4934 -1.5467 -1.4684 -1.4041 -1.3293 -0.9307 -0.8976 -0.8567 -0.7790 -0.6868 -0.6524 -0.4140 -0.3515 -0.3505 -0.2599 -0.2063 -0.1842 0.4515 0.4597 0.5243 0.5421 0.5794 0.5948 0.6454 0.6771 0.7924 0.8013 0.9304 0.9543 1.2934 1.3276 1.4321 1.4397 1.7012 1.7227 1.7949 1.8020 1.9662 1.9850 2.3079 2.3237 2.3261 2.3388 2.6005 2.6241 2.6961 2.6977 2.7091 2.7138 2.8889 2.9012 3.1138 3.1392 3.2725 3.2921 3.3047 3.3156 3.3365 3.3448 3.5165 3.5307 3.5568 3.5674 3.5906 3.5975 6.9518 7.1979 7.2731 7.6585 7.8153 7.9423 8.3137 8.4178 8.8015 8.9996 9.3695 9.4412 9.8419 9.9244 10.0409 10.1194 10.2920 10.3631 10.4667 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 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 0.2401 0.2359 ( 9566 PWs) bands (ev): -19.0714 -19.0710 -19.0224 -19.0219 -18.9471 -18.9470 -18.9397 -18.9395 -15.7763 -15.7709 -15.6620 -15.6561 -15.1516 -15.1423 -15.0144 -15.0101 -13.6193 -13.6030 -13.5229 -13.5147 -13.3905 -13.3878 -13.3354 -13.3335 -8.0732 -8.0656 -7.8933 -7.8804 -6.7600 -6.7503 -6.2627 -6.2503 -3.1388 -3.0812 -2.9490 -2.9209 -2.7022 -2.6451 -2.4939 -2.4539 -1.4936 -1.4651 -1.3560 -1.3319 -1.1840 -1.1349 -1.1063 -0.9233 -0.6067 -0.5479 -0.4486 -0.4244 -0.3015 -0.2705 -0.1635 -0.1176 0.5606 0.5705 0.6536 0.6669 0.7438 0.7578 0.8519 0.8687 0.9141 0.9288 1.0016 1.0103 1.1286 1.1529 1.2910 1.3216 1.7675 1.7738 1.8736 1.8947 2.0716 2.0903 2.2882 2.2933 2.4056 2.4204 2.4532 2.4657 2.5888 2.6064 2.6910 2.7221 2.8898 2.9041 2.9601 2.9777 3.1272 3.1426 3.2505 3.2782 3.3524 3.3644 3.3800 3.3862 3.6386 3.6642 3.6713 3.6812 7.1183 7.3893 7.4796 7.6167 7.9539 8.1601 8.2486 8.2744 8.8640 8.9336 9.1311 9.1869 9.7570 9.8318 9.9287 9.9992 10.2790 10.3371 10.4971 10.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4801 0.0000 ( 9568 PWs) bands (ev): -19.0380 -19.0380 -19.0378 -19.0378 -18.9482 -18.9482 -18.9481 -18.9481 -15.5864 -15.5864 -15.5776 -15.5776 -15.2626 -15.2626 -15.2592 -15.2592 -13.6096 -13.6096 -13.5811 -13.5811 -13.3260 -13.3260 -13.3239 -13.3239 -7.6364 -7.6364 -7.6347 -7.6347 -6.8782 -6.8782 -6.8626 -6.8626 -2.9126 -2.9126 -2.8418 -2.8418 -2.6427 -2.6427 -2.6062 -2.6062 -1.3243 -1.3243 -1.3040 -1.3040 -0.9582 -0.9582 -0.8780 -0.8780 -0.6337 -0.6337 -0.6067 -0.6067 -0.3346 -0.3346 -0.2337 -0.2337 0.5453 0.5453 0.5533 0.5533 0.6618 0.6618 0.6803 0.6803 0.9951 0.9951 1.0158 1.0158 1.1245 1.1245 1.1527 1.1527 1.7915 1.7915 1.8242 1.8242 2.2027 2.2027 2.2099 2.2099 2.4330 2.4330 2.4571 2.4571 2.7526 2.7526 2.7830 2.7830 2.8695 2.8695 2.8770 2.8770 3.1191 3.1191 3.1282 3.1282 3.4418 3.4418 3.4463 3.4463 3.5186 3.5186 3.5327 3.5327 7.8335 7.8335 7.9249 7.9249 8.1876 8.1876 8.3841 8.3841 8.8093 8.8093 8.8829 8.8829 9.9006 9.9006 9.9649 9.9649 10.1969 10.1969 10.2233 10.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4801 0.2359 ( 9584 PWs) bands (ev): -19.0290 -19.0290 -19.0289 -19.0289 -18.9571 -18.9571 -18.9569 -18.9569 -15.5879 -15.5879 -15.5834 -15.5834 -15.2656 -15.2656 -15.2638 -15.2638 -13.5600 -13.5600 -13.5415 -13.5415 -13.3643 -13.3643 -13.3568 -13.3568 -7.6010 -7.6010 -7.5977 -7.5977 -6.9194 -6.9194 -6.9100 -6.9100 -2.8643 -2.8643 -2.8143 -2.8143 -2.6298 -2.6298 -2.5885 -2.5885 -1.4970 -1.4970 -1.3999 -1.3999 -1.2565 -1.2565 -1.1653 -1.1653 -0.4690 -0.4690 -0.3752 -0.3752 -0.2625 -0.2625 -0.1790 -0.1790 0.6913 0.6913 0.7075 0.7075 0.7933 0.7933 0.8208 0.8208 1.0100 1.0100 1.0528 1.0528 1.2287 1.2287 1.2686 1.2686 1.6392 1.6392 1.6658 1.6658 2.1496 2.1496 2.1550 2.1550 2.4894 2.4894 2.5019 2.5019 2.6278 2.6278 2.6331 2.6331 2.8953 2.8953 2.9410 2.9410 3.1775 3.1775 3.1982 3.1982 3.3486 3.3486 3.3683 3.3683 3.4803 3.4803 3.4968 3.4968 7.8067 7.8067 7.8474 7.8474 8.3460 8.3460 8.5450 8.5450 8.7659 8.7659 9.0068 9.0068 9.7208 9.7208 9.8136 9.8136 10.1580 10.1580 10.1836 10.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9547 PWs) bands (ev): -19.0913 -19.0912 -18.9812 -18.9811 -18.9613 -18.9611 -18.9473 -18.9471 -15.8681 -15.8676 -15.7175 -15.7174 -15.0060 -15.0039 -14.8908 -14.8890 -13.6480 -13.6325 -13.4872 -13.4611 -13.4420 -13.4233 -13.3958 -13.3653 -8.2066 -8.2064 -8.1710 -8.1669 -6.6845 -6.6841 -5.8703 -5.8698 -3.2726 -3.2373 -3.0171 -2.9555 -2.6725 -2.6609 -2.4607 -2.4065 -1.6453 -1.4999 -1.4165 -1.2901 -0.8986 -0.8208 -0.7813 -0.7650 -0.6661 -0.5901 -0.3733 -0.3495 -0.2625 -0.2500 -0.0503 0.0360 0.3685 0.3733 0.5027 0.5051 0.5394 0.5475 0.6387 0.6537 0.7479 0.7512 0.8984 0.9259 1.3057 1.3211 1.4485 1.4652 1.7211 1.7298 1.8572 1.8851 2.1181 2.1258 2.1353 2.1483 2.2663 2.2697 2.5108 2.5243 2.6773 2.6804 2.7744 2.7882 3.1069 3.1100 3.1810 3.1956 3.2751 3.2949 3.2981 3.3094 3.4257 3.4291 3.4390 3.4422 3.6038 3.6306 3.6624 3.6903 6.7199 6.8651 7.0528 7.0824 7.8792 8.0533 8.3391 8.4957 8.8248 9.0640 9.2548 9.4830 9.5513 9.6958 9.8503 10.1620 10.4218 10.4710 10.6517 10.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2359 ( 9537 PWs) bands (ev): -19.0675 -19.0671 -19.0152 -19.0146 -18.9540 -18.9537 -18.9448 -18.9446 -15.8412 -15.8376 -15.7681 -15.7639 -14.9684 -14.9668 -14.9124 -14.9111 -13.6161 -13.6074 -13.5317 -13.5153 -13.4154 -13.4133 -13.3709 -13.3637 -8.2095 -8.2052 -8.1913 -8.1870 -6.4938 -6.4872 -6.0898 -6.0833 -3.1886 -3.1560 -3.0552 -3.0004 -2.6726 -2.6261 -2.5317 -2.4953 -1.5425 -1.4645 -1.3040 -1.1547 -1.1055 -1.0788 -0.9227 -0.7851 -0.6568 -0.6276 -0.5031 -0.4172 -0.2717 -0.2364 -0.1678 -0.1060 0.4493 0.4621 0.6008 0.6161 0.7210 0.7278 0.7680 0.7728 0.8642 0.8698 1.0362 1.0639 1.1383 1.1575 1.2906 1.2923 1.8598 1.8883 1.9528 1.9670 2.0997 2.1299 2.3269 2.3342 2.4177 2.4228 2.4478 2.4544 2.5131 2.5178 2.8576 2.8903 2.9895 2.9957 3.1186 3.1235 3.1554 3.1591 3.2228 3.2287 3.2578 3.2668 3.3696 3.3829 3.6898 3.6999 3.7399 3.7528 6.9507 7.0845 7.2133 7.2450 7.9469 7.9650 8.1001 8.2945 8.8884 8.9926 9.0130 9.0759 9.6483 9.7426 9.9076 10.0329 10.5090 10.5388 10.7318 10.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2401-0.0000 ( 9558 PWs) bands (ev): -19.0719 -19.0717 -18.9924 -18.9923 -18.9598 -18.9597 -18.9487 -18.9485 -15.7850 -15.7812 -15.6053 -15.6032 -15.2109 -15.2012 -14.9982 -14.9960 -13.6347 -13.6152 -13.5274 -13.5043 -13.4043 -13.3865 -13.3752 -13.3530 -8.0616 -8.0551 -7.7974 -7.7811 -6.9162 -6.9114 -6.1928 -6.1843 -3.1418 -3.0511 -2.9252 -2.8782 -2.6534 -2.6163 -2.5986 -2.5146 -1.6333 -1.5908 -1.3943 -1.2498 -0.9568 -0.8311 -0.7581 -0.6233 -0.6048 -0.5563 -0.5228 -0.4747 -0.4150 -0.3740 -0.0614 -0.0242 0.4532 0.4624 0.5476 0.5538 0.5662 0.5793 0.7107 0.7256 0.7840 0.7916 0.9220 0.9370 1.2918 1.3250 1.4395 1.4596 1.7372 1.7577 1.8040 1.8297 2.0221 2.0471 2.2324 2.2357 2.3843 2.3957 2.5402 2.5583 2.7024 2.7185 2.7831 2.7847 2.9518 2.9601 3.0372 3.0627 3.1953 3.2021 3.2753 3.2798 3.3756 3.4018 3.4442 3.4651 3.5157 3.5236 3.5646 3.5788 7.0724 7.2279 7.3489 7.5168 7.9779 8.2072 8.4049 8.4443 8.6045 8.8783 9.3558 9.4769 9.6828 9.6975 9.8261 10.1250 10.2993 10.4166 10.5377 10.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2401 0.2359 ( 9555 PWs) bands (ev): -19.0513 -19.0509 -19.0093 -19.0089 -18.9620 -18.9619 -18.9503 -18.9501 -15.7543 -15.7498 -15.6696 -15.6651 -15.1451 -15.1368 -15.0435 -15.0388 -13.5929 -13.5779 -13.5144 -13.5030 -13.4208 -13.4178 -13.3743 -13.3680 -8.0058 -7.9971 -7.8760 -7.8625 -6.7404 -6.7327 -6.3820 -6.3729 -3.1035 -3.0490 -2.9395 -2.9200 -2.6679 -2.6350 -2.5158 -2.4894 -1.4911 -1.4573 -1.3522 -1.2725 -1.1755 -1.1465 -0.9861 -0.9006 -0.6577 -0.5986 -0.5182 -0.4793 -0.3221 -0.2725 -0.1721 -0.1289 0.5469 0.5571 0.6953 0.7092 0.7493 0.7571 0.8310 0.8428 0.9286 0.9390 1.0494 1.0770 1.2046 1.2168 1.3330 1.3626 1.7907 1.8052 1.8559 1.8798 2.1264 2.1491 2.3081 2.3144 2.4414 2.4484 2.4717 2.4823 2.5409 2.5582 2.7265 2.7345 2.8600 2.8691 3.0265 3.0405 3.1477 3.1649 3.1929 3.1992 3.2953 3.3049 3.3811 3.3855 3.5740 3.5932 3.6210 3.6378 7.2512 7.4146 7.5258 7.5888 8.0225 8.1814 8.2170 8.3648 8.7720 8.8486 9.1380 9.1703 9.5945 9.7077 9.7658 9.9733 10.3493 10.4112 10.6022 10.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4801 0.0000 ( 9544 PWs) bands (ev): -19.0289 -19.0289 -19.0286 -19.0286 -18.9534 -18.9534 -18.9532 -18.9532 -15.5435 -15.5435 -15.5357 -15.5357 -15.3113 -15.3113 -15.3076 -15.3076 -13.5862 -13.5862 -13.5627 -13.5627 -13.3657 -13.3657 -13.3596 -13.3596 -7.5778 -7.5778 -7.5735 -7.5735 -6.9123 -6.9123 -6.8998 -6.8998 -2.8963 -2.8963 -2.8157 -2.8157 -2.6909 -2.6909 -2.6045 -2.6045 -1.5480 -1.5480 -1.4018 -1.4018 -1.0782 -1.0782 -0.8856 -0.8856 -0.5181 -0.5181 -0.4261 -0.4261 -0.1899 -0.1899 -0.1320 -0.1320 0.4484 0.4484 0.4718 0.4718 0.7195 0.7195 0.7359 0.7359 0.9884 0.9884 1.0125 1.0125 1.2328 1.2328 1.2435 1.2435 1.8472 1.8472 1.8594 1.8594 2.1900 2.1900 2.1957 2.1957 2.3698 2.3698 2.3981 2.3981 2.7476 2.7476 2.7600 2.7600 2.9356 2.9356 2.9538 2.9538 3.1247 3.1247 3.1360 3.1360 3.4012 3.4012 3.4189 3.4189 3.4845 3.4845 3.4993 3.4993 7.7545 7.7545 7.8668 7.8668 8.0017 8.0017 8.3243 8.3243 8.7399 8.7399 9.1558 9.1558 9.8277 9.8277 9.9577 9.9577 10.2245 10.2245 10.4165 10.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4801 0.2359 ( 9560 PWs) bands (ev): -19.0185 -19.0185 -19.0183 -19.0183 -18.9636 -18.9636 -18.9634 -18.9634 -15.5439 -15.5439 -15.5399 -15.5399 -15.3149 -15.3149 -15.3129 -15.3129 -13.5431 -13.5431 -13.5270 -13.5270 -13.3977 -13.3977 -13.3893 -13.3893 -7.5124 -7.5124 -7.5062 -7.5062 -6.9906 -6.9906 -6.9824 -6.9824 -2.8539 -2.8539 -2.7929 -2.7929 -2.6991 -2.6991 -2.6402 -2.6402 -1.4843 -1.4843 -1.4175 -1.4175 -1.1765 -1.1765 -1.0652 -1.0652 -0.5110 -0.5110 -0.4685 -0.4685 -0.3047 -0.3047 -0.2573 -0.2573 0.6928 0.6928 0.7152 0.7152 0.8284 0.8284 0.8478 0.8478 1.0621 1.0621 1.0827 1.0827 1.3063 1.3063 1.3235 1.3235 1.7655 1.7655 1.7827 1.7827 2.1329 2.1329 2.1446 2.1446 2.4493 2.4493 2.4622 2.4622 2.6561 2.6561 2.6685 2.6685 2.8664 2.8664 2.8881 2.8881 3.1648 3.1648 3.1756 3.1756 3.3487 3.3487 3.3554 3.3554 3.4659 3.4659 3.4757 3.4757 7.7926 7.7926 7.9194 7.9194 8.2141 8.2141 8.3504 8.3504 8.7929 8.7929 9.0771 9.0771 9.5811 9.5811 9.7266 9.7266 10.2304 10.2304 10.4283 10.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9556 PWs) bands (ev): -19.0244 -19.0244 -19.0241 -19.0241 -18.9627 -18.9627 -18.9624 -18.9624 -15.8020 -15.8020 -15.8016 -15.8016 -14.9382 -14.9382 -14.9353 -14.9353 -13.5790 -13.5790 -13.5514 -13.5514 -13.4353 -13.4353 -13.4025 -13.4025 -8.1619 -8.1619 -8.1593 -8.1593 -6.3498 -6.3498 -6.3486 -6.3486 -3.1375 -3.1375 -3.0847 -3.0847 -2.5990 -2.5990 -2.5404 -2.5404 -1.2882 -1.2882 -1.2821 -1.2821 -0.7644 -0.7644 -0.7465 -0.7465 -0.6054 -0.6054 -0.5542 -0.5542 -0.1918 -0.1918 -0.1171 -0.1171 0.4939 0.4939 0.5224 0.5224 0.6114 0.6114 0.6192 0.6192 0.6758 0.6758 0.6914 0.6914 1.4529 1.4529 1.4871 1.4871 1.7703 1.7703 1.7868 1.7868 2.0998 2.0998 2.1065 2.1065 2.3735 2.3735 2.3821 2.3821 2.9295 2.9295 2.9359 2.9359 3.0532 3.0532 3.0598 3.0598 3.2054 3.2054 3.2184 3.2184 3.3422 3.3422 3.3563 3.3563 3.6236 3.6236 3.6498 3.6498 6.9923 6.9923 7.1390 7.1390 8.4992 8.4992 8.5328 8.5328 8.7546 8.7546 8.8332 8.8332 9.6581 9.6581 9.9317 9.9317 10.4535 10.4535 10.7035 10.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2359 ( 9552 PWs) bands (ev): -19.0095 -19.0095 -19.0092 -19.0092 -18.9775 -18.9775 -18.9772 -18.9772 -15.8044 -15.8044 -15.8042 -15.8042 -14.9427 -14.9427 -14.9412 -14.9412 -13.5511 -13.5511 -13.5318 -13.5318 -13.4418 -13.4418 -13.4200 -13.4200 -8.1616 -8.1616 -8.1600 -8.1600 -6.3633 -6.3633 -6.3615 -6.3615 -3.1023 -3.1023 -3.0734 -3.0734 -2.5246 -2.5246 -2.4771 -2.4771 -1.4398 -1.4398 -1.3344 -1.3344 -1.0567 -1.0567 -0.9782 -0.9782 -0.5157 -0.5157 -0.4155 -0.4155 -0.2624 -0.2624 -0.1884 -0.1884 0.5891 0.5891 0.5937 0.5937 0.6782 0.6782 0.7006 0.7006 0.9150 0.9150 0.9352 0.9352 1.2607 1.2607 1.2772 1.2772 1.8998 1.8998 1.9173 1.9173 2.2031 2.2031 2.2275 2.2275 2.4382 2.4382 2.4424 2.4424 2.6792 2.6792 2.6996 2.6996 3.1069 3.1069 3.1139 3.1139 3.1911 3.1911 3.2036 3.2036 3.3641 3.3641 3.3694 3.3694 3.5736 3.5736 3.5927 3.5927 7.1483 7.1483 7.2409 7.2409 8.2609 8.2609 8.3593 8.3593 8.6591 8.6591 8.6935 8.6935 9.8475 9.8475 10.0846 10.0846 10.4943 10.4943 10.7308 10.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2401 0.0000 ( 9562 PWs) bands (ev): -19.0212 -19.0212 -19.0210 -19.0210 -18.9615 -18.9615 -18.9613 -18.9613 -15.7027 -15.7027 -15.7000 -15.7000 -15.1006 -15.1006 -15.0944 -15.0944 -13.5627 -13.5627 -13.5412 -13.5412 -13.4276 -13.4276 -13.4033 -13.4033 -7.9168 -7.9168 -7.9040 -7.9040 -6.5772 -6.5772 -6.5691 -6.5691 -3.0429 -3.0429 -2.9740 -2.9740 -2.6023 -2.6023 -2.5616 -2.5616 -1.5407 -1.5407 -1.4063 -1.4063 -0.9452 -0.9452 -0.7900 -0.7900 -0.5328 -0.5328 -0.4714 -0.4714 -0.1267 -0.1267 0.0044 0.0044 0.4501 0.4501 0.4774 0.4774 0.6106 0.6106 0.6217 0.6217 0.8553 0.8553 0.8860 0.8860 1.4210 1.4210 1.4583 1.4583 1.7677 1.7677 1.8060 1.8060 2.1334 2.1334 2.1433 2.1433 2.4429 2.4429 2.4516 2.4516 2.7883 2.7883 2.7982 2.7982 2.9910 2.9910 3.0010 3.0010 3.2513 3.2513 3.2659 3.2659 3.3578 3.3578 3.3624 3.3624 3.4697 3.4697 3.4959 3.4959 7.2613 7.2613 7.4528 7.4528 8.1751 8.1751 8.3937 8.3937 8.8509 8.8509 9.2174 9.2174 9.5859 9.5859 9.8145 9.8145 10.4447 10.4447 10.6464 10.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2401 0.2359 ( 9550 PWs) bands (ev): -19.0065 -19.0065 -19.0063 -19.0063 -18.9761 -18.9761 -18.9759 -18.9759 -15.7048 -15.7048 -15.7021 -15.7021 -15.1052 -15.1052 -15.0991 -15.0991 -13.5321 -13.5321 -13.5122 -13.5122 -13.4452 -13.4452 -13.4257 -13.4257 -7.8976 -7.8976 -7.8861 -7.8861 -6.6112 -6.6112 -6.6054 -6.6054 -3.0147 -3.0147 -2.9598 -2.9598 -2.6003 -2.6003 -2.5549 -2.5549 -1.4656 -1.4656 -1.3963 -1.3963 -1.0294 -1.0294 -0.8961 -0.8961 -0.5842 -0.5842 -0.4884 -0.4884 -0.3771 -0.3771 -0.2733 -0.2733 0.6480 0.6480 0.6612 0.6612 0.7967 0.7967 0.8203 0.8203 0.9874 0.9874 1.0056 1.0056 1.3113 1.3113 1.3347 1.3347 1.8706 1.8706 1.8904 1.8904 2.1679 2.1679 2.1860 2.1860 2.4878 2.4878 2.4942 2.4942 2.7168 2.7168 2.7336 2.7336 2.9299 2.9299 2.9350 2.9350 3.0943 3.0943 3.1166 3.1166 3.3907 3.3907 3.3944 3.3944 3.5051 3.5051 3.5231 3.5231 7.4344 7.4344 7.5456 7.5456 8.1964 8.1964 8.3192 8.3192 8.7335 8.7335 8.9326 8.9326 9.6160 9.6160 9.8499 9.8499 10.4895 10.4895 10.6474 10.6474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4801 0.0000 ( 9572 PWs) bands (ev): -19.0178 -19.0178 -19.0178 -19.0178 -18.9603 -18.9603 -18.9603 -18.9603 -15.4539 -15.4539 -15.4539 -15.4539 -15.4014 -15.4014 -15.4014 -15.4014 -13.5422 -13.5422 -13.5422 -13.5422 -13.4115 -13.4115 -13.4115 -13.4115 -7.5085 -7.5085 -7.5085 -7.5085 -6.9491 -6.9491 -6.9491 -6.9491 -2.8571 -2.8571 -2.8571 -2.8571 -2.6475 -2.6475 -2.6475 -2.6475 -1.6068 -1.6068 -1.6068 -1.6068 -0.9755 -0.9755 -0.9755 -0.9755 -0.4931 -0.4931 -0.4931 -0.4931 -0.0366 -0.0366 -0.0366 -0.0366 0.5218 0.5218 0.5218 0.5218 0.6766 0.6766 0.6766 0.6766 1.0665 1.0665 1.0665 1.0665 1.3318 1.3318 1.3318 1.3318 1.9053 1.9053 1.9053 1.9053 2.1818 2.1818 2.1818 2.1818 2.2871 2.2871 2.2871 2.2871 2.6999 2.6999 2.6999 2.6999 3.0480 3.0480 3.0480 3.0480 3.1692 3.1692 3.1692 3.1692 3.3411 3.3411 3.3411 3.3411 3.4506 3.4506 3.4506 3.4506 7.7373 7.7373 7.7373 7.7373 8.0608 8.0608 8.0608 8.0608 9.0214 9.0214 9.0214 9.0214 9.7883 9.7883 9.7883 9.7883 10.6260 10.6260 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4801 0.2359 ( 9548 PWs) bands (ev): -19.0035 -19.0035 -19.0033 -19.0033 -18.9747 -18.9747 -18.9746 -18.9746 -15.4445 -15.4445 -15.4434 -15.4434 -15.4181 -15.4181 -15.4168 -15.4168 -13.5071 -13.5071 -13.5051 -13.5051 -13.4396 -13.4396 -13.4395 -13.4395 -7.3808 -7.3808 -7.3766 -7.3766 -7.1016 -7.1016 -7.0972 -7.0972 -2.8303 -2.8303 -2.8194 -2.8194 -2.7124 -2.7124 -2.6867 -2.6867 -1.4414 -1.4414 -1.4364 -1.4364 -1.0964 -1.0964 -1.0871 -1.0871 -0.5254 -0.5254 -0.5031 -0.5031 -0.3609 -0.3609 -0.3576 -0.3576 0.7815 0.7815 0.7858 0.7858 0.8284 0.8284 0.8357 0.8357 1.1439 1.1439 1.1554 1.1554 1.3627 1.3627 1.3765 1.3765 1.8563 1.8563 1.8643 1.8643 2.0474 2.0474 2.0657 2.0657 2.4423 2.4423 2.4485 2.4485 2.6918 2.6918 2.7019 2.7019 2.9228 2.9228 2.9263 2.9263 3.0511 3.0511 3.0569 3.0569 3.3911 3.3911 3.4019 3.4019 3.4280 3.4280 3.4360 3.4360 7.8522 7.8522 7.9222 7.9222 8.1247 8.1247 8.1326 8.1326 8.9883 8.9883 9.0697 9.0697 9.4048 9.4048 9.4725 9.4725 10.5437 10.5438 10.7012 10.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.3250 ev ! total energy = -586.44812473 Ry Harris-Foulkes estimate = -586.44812473 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.24145547 Ry hartree contribution = 166.62414988 Ry xc contribution = -161.30055481 Ry ewald contribution = -381.53026433 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file IO2F.save init_run : 8.54s CPU 4.49s WALL ( 1 calls) electrons : 303.70s CPU 198.03s WALL ( 1 calls) Called by init_run: wfcinit : 7.20s CPU 3.71s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 248.02s CPU 168.51s WALL ( 16 calls) sum_band : 50.44s CPU 26.64s WALL ( 16 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 17 calls) v_h : 0.05s CPU 0.02s WALL ( 17 calls) v_xc : 0.27s CPU 0.14s WALL ( 17 calls) newd : 4.59s CPU 2.55s WALL ( 17 calls) mix_rho : 0.27s CPU 0.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.26s WALL ( 594 calls) cegterg : 242.87s CPU 165.83s WALL ( 288 calls) Called by sum_band: sum_band:bec : 6.07s CPU 3.09s WALL ( 288 calls) addusdens : 1.40s CPU 0.90s WALL ( 16 calls) Called by *egterg: h_psi : 159.91s CPU 98.67s WALL ( 1040 calls) s_psi : 12.28s CPU 7.94s WALL ( 1040 calls) g_psi : 0.16s CPU 0.10s WALL ( 734 calls) cdiaghg : 52.45s CPU 44.92s WALL ( 1022 calls) cegterg:over : 8.12s CPU 7.02s WALL ( 734 calls) cegterg:upda : 6.09s CPU 4.19s WALL ( 734 calls) cegterg:last : 1.48s CPU 1.46s WALL ( 288 calls) cdiaghg:chol : 1.74s CPU 1.58s WALL ( 1022 calls) cdiaghg:inve : 1.13s CPU 1.08s WALL ( 1022 calls) cdiaghg:para : 3.62s CPU 2.91s WALL ( 2044 calls) Called by h_psi: h_psi:vloc : 134.99s CPU 83.05s WALL ( 1040 calls) h_psi:vnl : 24.54s CPU 15.42s WALL ( 1040 calls) add_vuspsi : 12.94s CPU 8.04s WALL ( 1040 calls) General routines calbec : 17.78s CPU 10.54s WALL ( 1328 calls) fft : 1.10s CPU 0.57s WALL ( 511 calls) ffts : 0.13s CPU 0.08s WALL ( 132 calls) fftw : 163.71s CPU 97.90s WALL ( 453908 calls) interpolate : 0.39s CPU 0.20s WALL ( 132 calls) Parallel routines fft_scatter : 129.17s CPU 77.96s WALL ( 454551 calls) PWSCF : 5m21.27s CPU 3m33.87s WALL This run was terminated on: 7:40:15 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=