Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:50:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 43 12 2503 2447 347 Max 45 44 13 2510 2469 357 Sum 3205 3157 865 180455 177039 25487 bravais-lattice index = 14 lattice parameter (alat) = 11.9301 a.u. unit-cell volume = 1832.0925 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 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)= 11.930142 celldm(2)= 1.000000 celldm(3)= 1.337539 celldm(4)= 0.329037 celldm(5)= 0.329037 celldm(6)= 0.488332 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.488332 0.872658 0.000000 ) a(3) = ( 0.440100 0.258045 1.236421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.559591 -0.239158 ) b(2) = ( 0.000000 1.145924 -0.239158 ) b(3) = ( 0.000000 0.000000 0.808786 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 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 0.2695953), wk = 0.0416667 k( 3) = ( 0.0000000 0.2864810 -0.0597895), wk = 0.0416667 k( 4) = ( 0.0000000 0.2864810 0.2098058), wk = 0.0416667 k( 5) = ( 0.0000000 0.2864810 -0.3293849), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5729620 0.1195790), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5729620 0.3891744), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1398977 -0.0597895), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1398977 0.2098058), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1398977 -0.3293849), wk = 0.0416667 k( 11) = ( 0.2500000 0.1465833 -0.1195790), wk = 0.0416667 k( 12) = ( 0.2500000 0.1465833 0.1500163), wk = 0.0416667 k( 13) = ( 0.2500000 0.1465833 -0.3891744), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7128597 0.0597895), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7128597 0.3293849), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7128597 -0.2098058), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4263787 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4263787 0.2695953), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4263787 -0.2695953), wk = 0.0416667 k( 20) = ( -0.5000000 0.2797954 0.1195790), wk = 0.0208333 k( 21) = ( -0.5000000 0.2797954 0.3891744), wk = 0.0416667 k( 22) = ( -0.5000000 0.5662764 0.0597895), wk = 0.0416667 k( 23) = ( -0.5000000 0.5662764 0.3293849), wk = 0.0416667 k( 24) = ( -0.5000000 0.5662764 -0.2098058), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2931666 0.2391580), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2931666 0.5087534), 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 = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 180455 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 177039 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 632, 106) NL pseudopotentials 1.58 Mb ( 316, 328) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2510) G-vector shells 0.02 Mb ( 2431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.09 Mb ( 632, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.06 Mb ( 328, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.88527, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 136.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 31.2 secs total energy = -418.53807448 Ry Harris-Foulkes estimate = -421.45120793 Ry estimated scf accuracy < 3.80121686 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 3.1 total cpu time spent up to now is 54.0 secs total energy = -419.32853258 Ry Harris-Foulkes estimate = -421.81208625 Ry estimated scf accuracy < 5.34374354 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 4.6 total cpu time spent up to now is 72.5 secs total energy = -420.07930690 Ry Harris-Foulkes estimate = -420.16385217 Ry estimated scf accuracy < 0.23282852 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 6.2 total cpu time spent up to now is 101.9 secs total energy = -420.41835554 Ry Harris-Foulkes estimate = -420.44244060 Ry estimated scf accuracy < 0.08132214 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-05, avg # of iterations = 1.1 total cpu time spent up to now is 116.6 secs total energy = -420.41073787 Ry Harris-Foulkes estimate = -420.42106781 Ry estimated scf accuracy < 0.03011075 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 5.1 total cpu time spent up to now is 140.4 secs total energy = -420.42096118 Ry Harris-Foulkes estimate = -420.42127976 Ry estimated scf accuracy < 0.00133468 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 7.4 total cpu time spent up to now is 164.2 secs total energy = -420.42085099 Ry Harris-Foulkes estimate = -420.42119777 Ry estimated scf accuracy < 0.00066654 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 4.1 total cpu time spent up to now is 186.6 secs total energy = -420.42099472 Ry Harris-Foulkes estimate = -420.42119709 Ry estimated scf accuracy < 0.00052365 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 201.1 secs total energy = -420.42100538 Ry Harris-Foulkes estimate = -420.42103734 Ry estimated scf accuracy < 0.00008328 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 226.6 secs total energy = -420.42107612 Ry Harris-Foulkes estimate = -420.42109345 Ry estimated scf accuracy < 0.00006110 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 241.4 secs total energy = -420.42106924 Ry Harris-Foulkes estimate = -420.42107836 Ry estimated scf accuracy < 0.00002128 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 4.0 total cpu time spent up to now is 264.6 secs total energy = -420.42107949 Ry Harris-Foulkes estimate = -420.42108146 Ry estimated scf accuracy < 0.00000740 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 279.6 secs total energy = -420.42107882 Ry Harris-Foulkes estimate = -420.42107974 Ry estimated scf accuracy < 0.00000289 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 3.1 total cpu time spent up to now is 300.3 secs total energy = -420.42107978 Ry Harris-Foulkes estimate = -420.42107980 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.9 total cpu time spent up to now is 320.0 secs total energy = -420.42107979 Ry Harris-Foulkes estimate = -420.42107980 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 2.9 total cpu time spent up to now is 337.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22161 PWs) bands (ev): -18.0040 -18.0040 -17.8457 -17.8457 -14.9050 -14.9050 -14.4522 -14.4522 -14.3631 -14.3631 -14.3013 -14.3013 -14.2380 -14.2380 -14.2138 -14.2138 -14.1690 -14.1690 -14.1207 -14.1207 -14.0894 -14.0894 -5.9680 -5.9680 -5.6054 -5.6054 -3.6186 -3.6186 -3.2456 -3.2456 -3.1240 -3.1240 -2.9073 -2.9073 -2.4968 -2.4968 -2.4564 -2.4564 -2.0832 -2.0832 -1.9801 -1.9801 -1.6219 -1.6219 -1.5026 -1.5026 -1.4545 -1.4545 -1.3666 -1.3666 -1.3373 -1.3373 -1.0446 -1.0446 -0.8979 -0.8979 -0.2984 -0.2984 1.5248 1.5248 1.5437 1.5437 1.6250 1.6250 1.6257 1.6257 1.7959 1.7959 1.8848 1.8848 1.9483 1.9483 2.0543 2.0543 2.2418 2.2418 2.5353 2.5353 2.7362 2.7362 2.8402 2.8402 2.9687 2.9687 2.9765 2.9765 3.0455 3.0455 7.5028 7.5028 8.4491 8.4491 9.6197 9.6197 10.0697 10.0697 10.2957 10.2957 10.4933 10.4933 10.5907 10.5907 10.7594 10.7594 11.0623 11.0623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2696 ( 22095 PWs) bands (ev): -17.9821 -17.9821 -17.8700 -17.8700 -14.8737 -14.8737 -14.5369 -14.5369 -14.3187 -14.3187 -14.2945 -14.2945 -14.2627 -14.2627 -14.2089 -14.2089 -14.1748 -14.1748 -14.0941 -14.0941 -14.0819 -14.0819 -5.9998 -5.9998 -5.6336 -5.6336 -3.5700 -3.5700 -3.2376 -3.2376 -3.0774 -3.0774 -2.9180 -2.9180 -2.5898 -2.5898 -2.4178 -2.4178 -1.9987 -1.9987 -1.8603 -1.8603 -1.6509 -1.6509 -1.5901 -1.5901 -1.5303 -1.5303 -1.3980 -1.3980 -1.1890 -1.1890 -1.0541 -1.0541 -0.9105 -0.9105 -0.2880 -0.2880 1.4532 1.4532 1.5491 1.5491 1.6122 1.6122 1.6730 1.6730 1.8039 1.8039 1.8569 1.8569 1.9251 1.9251 2.0039 2.0039 2.0262 2.0262 2.5287 2.5287 2.7983 2.7983 2.9023 2.9023 2.9651 2.9651 2.9975 2.9975 3.0437 3.0437 7.9540 7.9540 8.4851 8.4851 9.5830 9.5830 10.0002 10.0002 10.1375 10.1375 10.2401 10.2401 10.3581 10.3581 10.5881 10.5881 10.9503 10.9503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2865-0.0598 ( 22139 PWs) bands (ev): -17.9954 -17.9954 -17.8443 -17.8443 -14.8933 -14.8933 -14.5369 -14.5369 -14.3587 -14.3587 -14.3240 -14.3240 -14.2639 -14.2639 -14.2079 -14.2079 -14.1755 -14.1755 -14.1287 -14.1287 -13.9873 -13.9873 -5.9928 -5.9928 -5.5376 -5.5376 -3.5298 -3.5298 -3.2780 -3.2780 -3.0992 -3.0992 -2.8899 -2.8899 -2.4771 -2.4771 -2.2622 -2.2622 -2.1899 -2.1899 -1.8934 -1.8934 -1.6565 -1.6565 -1.5139 -1.5139 -1.4428 -1.4428 -1.4014 -1.4014 -1.2897 -1.2897 -1.1749 -1.1749 -0.8974 -0.8974 -0.2447 -0.2447 1.2485 1.2485 1.4589 1.4589 1.6363 1.6363 1.7003 1.7003 1.7556 1.7556 1.8154 1.8154 1.8733 1.8733 1.9769 1.9769 2.1834 2.1834 2.5714 2.5714 2.7151 2.7151 2.8098 2.8098 2.9213 2.9213 2.9883 2.9883 3.0406 3.0406 7.9730 7.9730 8.5274 8.5274 9.8515 9.8515 10.1562 10.1562 10.3080 10.3080 10.4964 10.4964 10.6741 10.6741 10.8524 10.8524 11.1070 11.1070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2865 0.2098 ( 22114 PWs) bands (ev): -17.9759 -17.9759 -17.8662 -17.8662 -14.8670 -14.8670 -14.5589 -14.5589 -14.3612 -14.3612 -14.3328 -14.3328 -14.2712 -14.2712 -14.2305 -14.2305 -14.1625 -14.1625 -14.0966 -14.0966 -13.9923 -13.9923 -5.9800 -5.9800 -5.5814 -5.5814 -3.4877 -3.4877 -3.2512 -3.2512 -3.0777 -3.0777 -2.9126 -2.9126 -2.4341 -2.4341 -2.3572 -2.3572 -2.1577 -2.1577 -1.8576 -1.8576 -1.6693 -1.6693 -1.5499 -1.5499 -1.5252 -1.5252 -1.4129 -1.4129 -1.2305 -1.2305 -1.1168 -1.1168 -0.9329 -0.9329 -0.1950 -0.1950 1.3184 1.3184 1.4787 1.4787 1.5563 1.5563 1.6254 1.6254 1.7377 1.7377 1.8160 1.8160 1.9052 1.9052 1.9338 1.9338 2.1128 2.1128 2.5811 2.5811 2.8010 2.8010 2.8486 2.8486 2.9186 2.9186 2.9690 2.9690 3.0212 3.0212 8.1375 8.1375 8.5718 8.5718 9.8655 9.8655 10.0526 10.0526 10.1404 10.1404 10.4291 10.4291 10.6658 10.6658 10.7798 10.7798 10.9152 10.9152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2865-0.3294 ( 22107 PWs) bands (ev): -17.9743 -17.9743 -17.8677 -17.8677 -14.8749 -14.8749 -14.5597 -14.5597 -14.3493 -14.3493 -14.3228 -14.3228 -14.2657 -14.2657 -14.2417 -14.2417 -14.1932 -14.1932 -14.0774 -14.0774 -13.9865 -13.9865 -5.9965 -5.9965 -5.5963 -5.5963 -3.4759 -3.4759 -3.2140 -3.2140 -3.0756 -3.0756 -2.9258 -2.9258 -2.4977 -2.4977 -2.2727 -2.2727 -2.1119 -2.1119 -1.7900 -1.7900 -1.7309 -1.7309 -1.5987 -1.5987 -1.5017 -1.5017 -1.4479 -1.4479 -1.2209 -1.2209 -1.0686 -1.0686 -0.9733 -0.9733 -0.2036 -0.2036 1.3252 1.3252 1.4646 1.4646 1.5109 1.5109 1.5935 1.5935 1.7823 1.7823 1.8296 1.8296 1.8790 1.8790 1.9631 1.9631 2.0371 2.0371 2.5803 2.5803 2.8197 2.8197 2.8601 2.8601 2.9340 2.9340 2.9805 2.9805 2.9923 2.9923 8.3290 8.3290 8.5973 8.5973 9.7378 9.7378 10.0777 10.0777 10.1887 10.1887 10.3590 10.3590 10.6364 10.6364 10.8055 10.8055 10.9091 10.9091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5730 0.1196 ( 22118 PWs) bands (ev): -17.9867 -17.9867 -17.8429 -17.8429 -14.8802 -14.8802 -14.6062 -14.6062 -14.3610 -14.3610 -14.3318 -14.3318 -14.2575 -14.2575 -14.2298 -14.2298 -14.1841 -14.1841 -14.1390 -14.1390 -13.9104 -13.9104 -6.0182 -6.0182 -5.4671 -5.4671 -3.4067 -3.4067 -3.3318 -3.3318 -3.0826 -3.0826 -2.8868 -2.8868 -2.4656 -2.4656 -2.1539 -2.1539 -1.9678 -1.9678 -1.8962 -1.8962 -1.6657 -1.6657 -1.6581 -1.6581 -1.5246 -1.5246 -1.4905 -1.4905 -1.2849 -1.2849 -1.0498 -1.0498 -0.9826 -0.9826 -0.1759 -0.1759 1.0186 1.0186 1.3658 1.3658 1.5387 1.5387 1.6385 1.6385 1.7237 1.7237 1.8049 1.8049 1.8984 1.8984 1.9379 1.9379 2.1163 2.1163 2.6206 2.6206 2.6770 2.6770 2.7961 2.7961 2.9000 2.9000 2.9298 2.9298 3.0805 3.0805 8.4899 8.4899 8.5836 8.5836 10.0999 10.0999 10.3943 10.3943 10.4185 10.4185 10.6470 10.6470 10.7765 10.7765 10.8023 10.8023 11.0356 11.0356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5730 0.3892 ( 22154 PWs) bands (ev): -17.9679 -17.9679 -17.8639 -17.8639 -14.8682 -14.8682 -14.5753 -14.5753 -14.3927 -14.3927 -14.3695 -14.3695 -14.2724 -14.2724 -14.2476 -14.2476 -14.1563 -14.1563 -14.0852 -14.0852 -13.9305 -13.9305 -5.9774 -5.9774 -5.5411 -5.5411 -3.3860 -3.3860 -3.2327 -3.2327 -3.1045 -3.1045 -2.9090 -2.9090 -2.3966 -2.3966 -2.1725 -2.1725 -2.0394 -2.0394 -1.8651 -1.8651 -1.7270 -1.7270 -1.6626 -1.6626 -1.5890 -1.5890 -1.4558 -1.4558 -1.2582 -1.2582 -1.1442 -1.1442 -0.9393 -0.9393 -0.0855 -0.0855 1.0843 1.0843 1.4141 1.4141 1.4558 1.4558 1.6025 1.6025 1.7256 1.7256 1.7594 1.7594 1.8708 1.8708 1.9300 1.9300 2.0954 2.0954 2.6380 2.6380 2.7848 2.7848 2.8186 2.8186 2.8929 2.8929 2.9379 2.9379 3.0097 3.0097 8.5381 8.5381 8.6668 8.6668 10.0259 10.0259 10.1415 10.1415 10.4371 10.4371 10.5266 10.5266 10.7177 10.7177 10.8077 10.8077 11.0917 11.0917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1399-0.0598 ( 22139 PWs) bands (ev): -17.9954 -17.9954 -17.8443 -17.8443 -14.8933 -14.8933 -14.5369 -14.5369 -14.3587 -14.3587 -14.3240 -14.3240 -14.2639 -14.2639 -14.2079 -14.2079 -14.1755 -14.1755 -14.1287 -14.1287 -13.9873 -13.9873 -5.9928 -5.9928 -5.5376 -5.5376 -3.5298 -3.5298 -3.2780 -3.2780 -3.0992 -3.0992 -2.8899 -2.8899 -2.4771 -2.4771 -2.2622 -2.2622 -2.1899 -2.1899 -1.8934 -1.8934 -1.6565 -1.6565 -1.5139 -1.5139 -1.4428 -1.4428 -1.4014 -1.4014 -1.2897 -1.2897 -1.1749 -1.1749 -0.8974 -0.8974 -0.2447 -0.2447 1.2485 1.2485 1.4589 1.4589 1.6363 1.6363 1.7003 1.7003 1.7556 1.7556 1.8153 1.8153 1.8733 1.8733 1.9769 1.9769 2.1834 2.1834 2.5714 2.5714 2.7151 2.7151 2.8098 2.8098 2.9213 2.9213 2.9883 2.9883 3.0406 3.0406 7.9730 7.9730 8.5274 8.5274 9.8515 9.8515 10.1562 10.1562 10.3080 10.3080 10.4964 10.4964 10.6741 10.6741 10.8524 10.8524 11.1070 11.1070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1399 0.2098 ( 22114 PWs) bands (ev): -17.9759 -17.9759 -17.8662 -17.8662 -14.8670 -14.8670 -14.5589 -14.5589 -14.3612 -14.3612 -14.3328 -14.3328 -14.2712 -14.2712 -14.2305 -14.2305 -14.1625 -14.1625 -14.0966 -14.0966 -13.9923 -13.9923 -5.9800 -5.9800 -5.5814 -5.5814 -3.4877 -3.4877 -3.2512 -3.2512 -3.0777 -3.0777 -2.9126 -2.9126 -2.4341 -2.4341 -2.3572 -2.3572 -2.1577 -2.1577 -1.8576 -1.8576 -1.6693 -1.6693 -1.5499 -1.5499 -1.5252 -1.5252 -1.4129 -1.4129 -1.2305 -1.2305 -1.1168 -1.1168 -0.9329 -0.9329 -0.1950 -0.1950 1.3184 1.3184 1.4787 1.4787 1.5563 1.5563 1.6254 1.6254 1.7377 1.7377 1.8160 1.8160 1.9052 1.9052 1.9338 1.9338 2.1128 2.1128 2.5811 2.5811 2.8010 2.8010 2.8486 2.8486 2.9186 2.9186 2.9690 2.9690 3.0212 3.0212 8.1375 8.1375 8.5718 8.5718 9.8655 9.8655 10.0526 10.0526 10.1404 10.1404 10.4291 10.4291 10.6658 10.6658 10.7798 10.7798 10.9152 10.9152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1399-0.3294 ( 22107 PWs) bands (ev): -17.9743 -17.9743 -17.8677 -17.8677 -14.8749 -14.8749 -14.5597 -14.5597 -14.3493 -14.3493 -14.3228 -14.3228 -14.2657 -14.2657 -14.2417 -14.2417 -14.1932 -14.1932 -14.0774 -14.0774 -13.9864 -13.9864 -5.9965 -5.9965 -5.5963 -5.5963 -3.4759 -3.4759 -3.2140 -3.2140 -3.0756 -3.0756 -2.9258 -2.9258 -2.4977 -2.4977 -2.2727 -2.2727 -2.1119 -2.1119 -1.7900 -1.7900 -1.7309 -1.7309 -1.5987 -1.5987 -1.5017 -1.5017 -1.4479 -1.4479 -1.2209 -1.2209 -1.0686 -1.0686 -0.9733 -0.9733 -0.2036 -0.2036 1.3252 1.3252 1.4646 1.4646 1.5109 1.5109 1.5935 1.5935 1.7823 1.7823 1.8296 1.8296 1.8790 1.8790 1.9631 1.9631 2.0371 2.0371 2.5803 2.5803 2.8197 2.8197 2.8601 2.8601 2.9340 2.9340 2.9805 2.9805 2.9923 2.9923 8.3290 8.3290 8.5973 8.5973 9.7378 9.7378 10.0777 10.0777 10.1887 10.1887 10.3590 10.3590 10.6364 10.6364 10.8055 10.8055 10.9091 10.9091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1466-0.1196 ( 22160 PWs) bands (ev): -17.9939 -17.9939 -17.8456 -17.8456 -14.9089 -14.9089 -14.5266 -14.5266 -14.3500 -14.3500 -14.2910 -14.2910 -14.2638 -14.2638 -14.2165 -14.2165 -14.1723 -14.1723 -14.1372 -14.1372 -14.0110 -14.0110 -5.9926 -5.9926 -5.5549 -5.5549 -3.5217 -3.5217 -3.2229 -3.2229 -3.1753 -3.1753 -2.8760 -2.8760 -2.4505 -2.4505 -2.2899 -2.2899 -2.1017 -2.1017 -1.7834 -1.7834 -1.6911 -1.6911 -1.5709 -1.5709 -1.5098 -1.5098 -1.3989 -1.3989 -1.2838 -1.2838 -1.0952 -1.0952 -0.9437 -0.9437 -0.3267 -0.3267 1.3656 1.3656 1.5202 1.5202 1.5680 1.5680 1.6168 1.6168 1.7690 1.7690 1.8185 1.8185 1.8451 1.8451 1.9528 1.9528 2.2016 2.2016 2.5817 2.5817 2.7314 2.7314 2.8376 2.8376 2.8696 2.8696 2.9474 2.9474 3.0164 3.0164 8.0726 8.0726 8.5938 8.5938 9.7271 9.7271 10.1117 10.1117 10.3861 10.3861 10.4568 10.4568 10.7717 10.7717 10.8686 10.8686 10.9150 10.9150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1466 0.1500 ( 22121 PWs) bands (ev): -17.9752 -17.9752 -17.8670 -17.8670 -14.8779 -14.8779 -14.5510 -14.5510 -14.3350 -14.3350 -14.3173 -14.3173 -14.2537 -14.2537 -14.2122 -14.2122 -14.1783 -14.1783 -14.1395 -14.1395 -14.0117 -14.0117 -5.9616 -5.9616 -5.5672 -5.5672 -3.5009 -3.5009 -3.2845 -3.2845 -3.1258 -3.1258 -2.9007 -2.9007 -2.4308 -2.4308 -2.3089 -2.3089 -2.1184 -2.1184 -1.8379 -1.8379 -1.7085 -1.7085 -1.5903 -1.5903 -1.5171 -1.5171 -1.4042 -1.4042 -1.2595 -1.2595 -1.0914 -1.0914 -0.9155 -0.9155 -0.2413 -0.2413 1.3981 1.3981 1.4612 1.4612 1.5938 1.5938 1.6554 1.6554 1.7350 1.7350 1.8115 1.8115 1.8637 1.8637 1.9546 1.9546 2.1286 2.1286 2.5819 2.5819 2.7033 2.7033 2.8659 2.8659 2.9008 2.9008 2.9647 2.9647 3.0265 3.0265 8.0817 8.0817 8.4868 8.4868 9.9598 9.9598 10.0154 10.0154 10.2496 10.2496 10.5298 10.5298 10.7078 10.7078 10.7965 10.7965 11.0749 11.0749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1466-0.3892 ( 22141 PWs) bands (ev): -17.9721 -17.9721 -17.8697 -17.8697 -14.8925 -14.8925 -14.5233 -14.5233 -14.3722 -14.3722 -14.3215 -14.3215 -14.2667 -14.2667 -14.2124 -14.2124 -14.1767 -14.1767 -14.0912 -14.0912 -14.0165 -14.0165 -5.9960 -5.9960 -5.5990 -5.5990 -3.4502 -3.4502 -3.2627 -3.2627 -3.0826 -3.0826 -2.9107 -2.9107 -2.4065 -2.4065 -2.2813 -2.2813 -2.1212 -2.1212 -1.8234 -1.8234 -1.7029 -1.7029 -1.6189 -1.6189 -1.5459 -1.5459 -1.4413 -1.4413 -1.2013 -1.2013 -1.0474 -1.0474 -0.9665 -0.9665 -0.2420 -0.2420 1.4202 1.4202 1.4467 1.4467 1.4708 1.4708 1.6137 1.6137 1.7690 1.7690 1.8477 1.8477 1.8906 1.8906 1.9135 1.9135 2.0431 2.0431 2.5914 2.5914 2.7768 2.7768 2.8491 2.8491 2.9153 2.9153 2.9451 2.9451 2.9935 2.9935 8.4072 8.4072 8.5990 8.5990 9.6830 9.6830 10.0983 10.0983 10.3226 10.3226 10.4027 10.4027 10.7238 10.7238 10.7724 10.7724 10.8345 10.8345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7129 0.0598 ( 22140 PWs) bands (ev): -17.9853 -17.9853 -17.8440 -17.8440 -14.8994 -14.8994 -14.5513 -14.5513 -14.4248 -14.4248 -14.3409 -14.3409 -14.2657 -14.2657 -14.1859 -14.1859 -14.1625 -14.1625 -14.1234 -14.1234 -13.9471 -13.9471 -6.0093 -6.0093 -5.5032 -5.5032 -3.3968 -3.3968 -3.2621 -3.2621 -3.1042 -3.1042 -2.9235 -2.9235 -2.3440 -2.3440 -2.2213 -2.2213 -2.0068 -2.0068 -1.8652 -1.8652 -1.7282 -1.7282 -1.5841 -1.5841 -1.5314 -1.5314 -1.3754 -1.3754 -1.3002 -1.3002 -1.1541 -1.1541 -0.9367 -0.9367 -0.3482 -0.3482 1.2487 1.2487 1.3924 1.3924 1.5347 1.5347 1.6423 1.6423 1.7042 1.7042 1.7494 1.7494 1.8440 1.8440 1.9120 1.9120 2.1566 2.1566 2.5002 2.5002 2.7287 2.7287 2.8308 2.8308 2.8783 2.8783 2.8918 2.8918 3.0434 3.0434 8.5314 8.5314 8.7541 8.7541 9.9665 9.9665 10.3001 10.3001 10.3700 10.3700 10.5823 10.5823 10.6876 10.6876 10.9662 10.9662 11.1721 11.1721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7129 0.3294 ( 22143 PWs) bands (ev): -17.9674 -17.9674 -17.8646 -17.8646 -14.8818 -14.8818 -14.5461 -14.5461 -14.4212 -14.4212 -14.3225 -14.3225 -14.2838 -14.2838 -14.2028 -14.2028 -14.1714 -14.1714 -14.1287 -14.1287 -13.9432 -13.9432 -5.9470 -5.9470 -5.5423 -5.5423 -3.4024 -3.4024 -3.3055 -3.3055 -3.0729 -3.0729 -2.9241 -2.9241 -2.3555 -2.3555 -2.1624 -2.1624 -2.0554 -2.0554 -1.9056 -1.9056 -1.7272 -1.7272 -1.5832 -1.5832 -1.5176 -1.5176 -1.3978 -1.3978 -1.3191 -1.3191 -1.1966 -1.1966 -0.9840 -0.9840 -0.1887 -0.1887 1.3090 1.3090 1.4090 1.4090 1.5278 1.5278 1.6055 1.6055 1.6842 1.6842 1.7465 1.7465 1.8317 1.8317 1.9366 1.9366 2.0936 2.0936 2.5635 2.5635 2.7232 2.7232 2.8365 2.8365 2.8921 2.8921 2.9265 2.9265 3.0130 3.0130 8.4544 8.4544 8.6348 8.6348 10.1259 10.1259 10.2801 10.2801 10.3881 10.3881 10.5632 10.5632 10.6992 10.6992 10.8793 10.8793 11.1179 11.1179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7129-0.2098 ( 22150 PWs) bands (ev): -17.9659 -17.9659 -17.8658 -17.8658 -14.8886 -14.8886 -14.5138 -14.5138 -14.4317 -14.4317 -14.3839 -14.3839 -14.2763 -14.2763 -14.2023 -14.2023 -14.1458 -14.1458 -14.1036 -14.1036 -13.9536 -13.9536 -5.9651 -5.9651 -5.5612 -5.5612 -3.3682 -3.3682 -3.2481 -3.2481 -3.0796 -3.0796 -2.9439 -2.9439 -2.2978 -2.2978 -2.1992 -2.1992 -2.0575 -2.0575 -1.8310 -1.8310 -1.7838 -1.7838 -1.6895 -1.6895 -1.5320 -1.5320 -1.3889 -1.3889 -1.3012 -1.3012 -1.1293 -1.1293 -0.9837 -0.9837 -0.1975 -0.1975 1.3081 1.3081 1.4459 1.4459 1.4557 1.4557 1.5643 1.5643 1.6951 1.6951 1.7520 1.7520 1.8681 1.8681 1.9182 1.9182 2.0679 2.0679 2.5397 2.5397 2.7456 2.7456 2.8676 2.8676 2.8800 2.8800 2.9284 2.9284 2.9887 2.9887 8.5795 8.5795 8.7431 8.7431 10.1108 10.1108 10.1799 10.1799 10.3218 10.3218 10.4758 10.4758 10.6990 10.6990 10.8552 10.8552 11.0466 11.0466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4264 0.0000 ( 22145 PWs) bands (ev): -17.9869 -17.9869 -17.8427 -17.8427 -14.8823 -14.8823 -14.5679 -14.5679 -14.4258 -14.4258 -14.3428 -14.3428 -14.2935 -14.2935 -14.1919 -14.1919 -14.1474 -14.1474 -14.1196 -14.1196 -13.9286 -13.9286 -6.0089 -6.0089 -5.4852 -5.4852 -3.3882 -3.3882 -3.3156 -3.3156 -3.0711 -3.0711 -2.9097 -2.9097 -2.3771 -2.3771 -2.3079 -2.3079 -2.0134 -2.0134 -1.8178 -1.8178 -1.7292 -1.7292 -1.5688 -1.5688 -1.5045 -1.5045 -1.4545 -1.4545 -1.3155 -1.3155 -1.1471 -1.1471 -0.9102 -0.9102 -0.2237 -0.2237 1.0222 1.0222 1.4777 1.4777 1.5674 1.5674 1.6569 1.6569 1.6769 1.6769 1.8302 1.8302 1.8706 1.8706 1.9299 1.9299 2.1295 2.1295 2.4882 2.4882 2.6937 2.6937 2.8332 2.8332 2.8938 2.8938 2.9307 2.9307 3.0808 3.0808 8.3986 8.3986 8.6796 8.6796 9.9963 9.9963 10.2947 10.2947 10.3805 10.3805 10.7086 10.7086 10.7564 10.7564 10.9867 10.9867 11.1745 11.1747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4264 0.2696 ( 22143 PWs) bands (ev): -17.9681 -17.9681 -17.8637 -17.8637 -14.8698 -14.8698 -14.5623 -14.5623 -14.4205 -14.4205 -14.3517 -14.3517 -14.3010 -14.3010 -14.2134 -14.2134 -14.1694 -14.1694 -14.0735 -14.0735 -13.9360 -13.9360 -5.9654 -5.9654 -5.5586 -5.5586 -3.3838 -3.3838 -3.2255 -3.2255 -3.0395 -3.0395 -2.9749 -2.9749 -2.3934 -2.3934 -2.2203 -2.2203 -2.0367 -2.0367 -1.8377 -1.8377 -1.7363 -1.7363 -1.6432 -1.6432 -1.5197 -1.5197 -1.4460 -1.4460 -1.3171 -1.3171 -1.0975 -1.0975 -1.0141 -1.0141 -0.1153 -0.1153 1.0926 1.0926 1.4626 1.4626 1.5262 1.5262 1.6297 1.6297 1.6851 1.6851 1.7943 1.7943 1.8490 1.8490 1.9444 1.9444 2.0324 2.0324 2.5488 2.5488 2.7910 2.7910 2.8691 2.8691 2.8832 2.8832 2.9330 2.9330 3.0123 3.0123 8.4816 8.4816 8.7476 8.7476 10.0076 10.0076 10.1440 10.1440 10.2421 10.2421 10.6591 10.6591 10.7447 10.7447 10.8458 10.8458 11.0610 11.0610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4264-0.2696 ( 22143 PWs) bands (ev): -17.9681 -17.9681 -17.8637 -17.8637 -14.8698 -14.8698 -14.5623 -14.5623 -14.4205 -14.4205 -14.3517 -14.3517 -14.3010 -14.3010 -14.2134 -14.2134 -14.1694 -14.1694 -14.0735 -14.0735 -13.9360 -13.9360 -5.9654 -5.9654 -5.5586 -5.5586 -3.3838 -3.3838 -3.2255 -3.2255 -3.0395 -3.0395 -2.9749 -2.9749 -2.3934 -2.3934 -2.2203 -2.2203 -2.0367 -2.0367 -1.8377 -1.8377 -1.7363 -1.7363 -1.6432 -1.6432 -1.5197 -1.5197 -1.4460 -1.4460 -1.3171 -1.3171 -1.0975 -1.0975 -1.0141 -1.0141 -0.1153 -0.1153 1.0926 1.0926 1.4626 1.4626 1.5262 1.5262 1.6297 1.6297 1.6851 1.6851 1.7943 1.7943 1.8490 1.8490 1.9444 1.9444 2.0324 2.0324 2.5488 2.5488 2.7910 2.7910 2.8691 2.8691 2.8832 2.8832 2.9330 2.9330 3.0123 3.0123 8.4816 8.4816 8.7476 8.7476 10.0076 10.0076 10.1440 10.1440 10.2421 10.2421 10.6591 10.6591 10.7447 10.7447 10.8458 10.8458 11.0610 11.0610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2798 0.1196 ( 22118 PWs) bands (ev): -17.9867 -17.9867 -17.8429 -17.8429 -14.8802 -14.8802 -14.6062 -14.6062 -14.3610 -14.3610 -14.3318 -14.3318 -14.2575 -14.2575 -14.2298 -14.2298 -14.1841 -14.1841 -14.1389 -14.1389 -13.9104 -13.9104 -6.0182 -6.0182 -5.4671 -5.4671 -3.4067 -3.4067 -3.3318 -3.3318 -3.0826 -3.0826 -2.8868 -2.8868 -2.4656 -2.4656 -2.1539 -2.1539 -1.9678 -1.9678 -1.8962 -1.8962 -1.6657 -1.6657 -1.6581 -1.6581 -1.5246 -1.5246 -1.4905 -1.4905 -1.2849 -1.2849 -1.0498 -1.0498 -0.9826 -0.9826 -0.1759 -0.1759 1.0186 1.0186 1.3658 1.3658 1.5387 1.5387 1.6385 1.6385 1.7237 1.7237 1.8049 1.8049 1.8984 1.8984 1.9379 1.9379 2.1163 2.1163 2.6206 2.6206 2.6770 2.6770 2.7961 2.7961 2.9000 2.9000 2.9298 2.9298 3.0805 3.0805 8.4899 8.4899 8.5836 8.5836 10.0999 10.0999 10.3943 10.3943 10.4185 10.4185 10.6470 10.6470 10.7765 10.7765 10.8023 10.8023 11.0356 11.0356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2798 0.3892 ( 22154 PWs) bands (ev): -17.9679 -17.9679 -17.8639 -17.8639 -14.8682 -14.8682 -14.5753 -14.5753 -14.3927 -14.3927 -14.3695 -14.3695 -14.2724 -14.2724 -14.2476 -14.2476 -14.1563 -14.1563 -14.0852 -14.0852 -13.9305 -13.9305 -5.9774 -5.9774 -5.5411 -5.5411 -3.3860 -3.3860 -3.2327 -3.2327 -3.1045 -3.1045 -2.9090 -2.9090 -2.3966 -2.3966 -2.1724 -2.1724 -2.0394 -2.0394 -1.8651 -1.8651 -1.7270 -1.7270 -1.6626 -1.6626 -1.5890 -1.5890 -1.4558 -1.4558 -1.2582 -1.2582 -1.1442 -1.1442 -0.9393 -0.9393 -0.0855 -0.0855 1.0843 1.0843 1.4141 1.4141 1.4558 1.4558 1.6025 1.6025 1.7256 1.7256 1.7594 1.7594 1.8709 1.8709 1.9300 1.9300 2.0954 2.0954 2.6380 2.6380 2.7848 2.7848 2.8186 2.8186 2.8929 2.8929 2.9379 2.9379 3.0097 3.0097 8.5381 8.5381 8.6668 8.6668 10.0259 10.0259 10.1415 10.1415 10.4371 10.4371 10.5266 10.5266 10.7177 10.7177 10.8077 10.8077 11.0917 11.0917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5663 0.0598 ( 22140 PWs) bands (ev): -17.9853 -17.9853 -17.8440 -17.8440 -14.8994 -14.8994 -14.5513 -14.5513 -14.4248 -14.4248 -14.3409 -14.3409 -14.2657 -14.2657 -14.1859 -14.1859 -14.1625 -14.1625 -14.1234 -14.1234 -13.9471 -13.9471 -6.0093 -6.0093 -5.5032 -5.5032 -3.3968 -3.3968 -3.2621 -3.2621 -3.1042 -3.1042 -2.9235 -2.9235 -2.3440 -2.3440 -2.2213 -2.2213 -2.0067 -2.0067 -1.8652 -1.8652 -1.7282 -1.7282 -1.5841 -1.5841 -1.5314 -1.5314 -1.3754 -1.3754 -1.3002 -1.3002 -1.1541 -1.1541 -0.9367 -0.9367 -0.3482 -0.3482 1.2487 1.2487 1.3924 1.3924 1.5347 1.5347 1.6423 1.6423 1.7042 1.7042 1.7494 1.7494 1.8440 1.8440 1.9120 1.9120 2.1566 2.1566 2.5002 2.5002 2.7287 2.7287 2.8308 2.8308 2.8783 2.8783 2.8918 2.8918 3.0434 3.0434 8.5314 8.5314 8.7541 8.7541 9.9665 9.9665 10.3001 10.3001 10.3700 10.3700 10.5823 10.5823 10.6876 10.6876 10.9662 10.9662 11.1721 11.1721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5663 0.3294 ( 22143 PWs) bands (ev): -17.9674 -17.9674 -17.8646 -17.8646 -14.8818 -14.8818 -14.5461 -14.5461 -14.4212 -14.4212 -14.3225 -14.3225 -14.2838 -14.2838 -14.2028 -14.2028 -14.1714 -14.1714 -14.1287 -14.1287 -13.9432 -13.9432 -5.9470 -5.9470 -5.5423 -5.5423 -3.4024 -3.4024 -3.3055 -3.3055 -3.0729 -3.0729 -2.9241 -2.9241 -2.3555 -2.3555 -2.1624 -2.1624 -2.0554 -2.0554 -1.9056 -1.9056 -1.7272 -1.7272 -1.5832 -1.5832 -1.5176 -1.5176 -1.3978 -1.3978 -1.3191 -1.3191 -1.1966 -1.1966 -0.9840 -0.9840 -0.1887 -0.1887 1.3090 1.3090 1.4090 1.4090 1.5278 1.5278 1.6055 1.6055 1.6842 1.6842 1.7465 1.7465 1.8317 1.8317 1.9366 1.9366 2.0936 2.0936 2.5635 2.5635 2.7232 2.7232 2.8365 2.8365 2.8921 2.8921 2.9265 2.9265 3.0130 3.0130 8.4544 8.4544 8.6348 8.6348 10.1259 10.1259 10.2801 10.2801 10.3881 10.3881 10.5632 10.5632 10.6992 10.6992 10.8793 10.8793 11.1179 11.1179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5663-0.2098 ( 22150 PWs) bands (ev): -17.9659 -17.9659 -17.8658 -17.8658 -14.8886 -14.8886 -14.5138 -14.5138 -14.4317 -14.4317 -14.3839 -14.3839 -14.2763 -14.2763 -14.2023 -14.2023 -14.1458 -14.1458 -14.1036 -14.1036 -13.9536 -13.9536 -5.9651 -5.9651 -5.5612 -5.5612 -3.3682 -3.3682 -3.2481 -3.2481 -3.0796 -3.0796 -2.9439 -2.9439 -2.2978 -2.2978 -2.1992 -2.1992 -2.0575 -2.0575 -1.8310 -1.8310 -1.7838 -1.7838 -1.6895 -1.6895 -1.5320 -1.5320 -1.3889 -1.3889 -1.3012 -1.3012 -1.1293 -1.1293 -0.9837 -0.9837 -0.1975 -0.1975 1.3081 1.3081 1.4459 1.4459 1.4557 1.4557 1.5643 1.5643 1.6951 1.6951 1.7520 1.7520 1.8681 1.8681 1.9182 1.9182 2.0679 2.0679 2.5397 2.5397 2.7456 2.7456 2.8676 2.8676 2.8800 2.8800 2.9284 2.9284 2.9887 2.9887 8.5795 8.5795 8.7431 8.7431 10.1108 10.1108 10.1799 10.1799 10.3218 10.3218 10.4758 10.4758 10.6990 10.6990 10.8552 10.8552 11.0466 11.0466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2932 0.2392 ( 22142 PWs) bands (ev): -17.9839 -17.9839 -17.8452 -17.8452 -14.9169 -14.9169 -14.5463 -14.5463 -14.3950 -14.3950 -14.3258 -14.3258 -14.2545 -14.2545 -14.2110 -14.2110 -14.1746 -14.1746 -14.1110 -14.1110 -13.9671 -13.9671 -5.9979 -5.9979 -5.5388 -5.5388 -3.3287 -3.3287 -3.3012 -3.3012 -3.0471 -3.0471 -2.9765 -2.9765 -2.3518 -2.3518 -2.1228 -2.1228 -2.0144 -2.0144 -1.8407 -1.8407 -1.7788 -1.7788 -1.6398 -1.6398 -1.4872 -1.4872 -1.3960 -1.3960 -1.2732 -1.2732 -1.1803 -1.1803 -0.8630 -0.8630 -0.4858 -0.4858 1.3638 1.3638 1.4807 1.4807 1.5653 1.5653 1.5852 1.5852 1.6589 1.6589 1.7066 1.7066 1.8185 1.8185 1.9042 1.9042 2.1896 2.1896 2.3837 2.3837 2.7461 2.7461 2.8157 2.8157 2.8798 2.8798 2.9417 2.9417 2.9796 2.9796 8.5980 8.5980 8.8851 8.8851 9.7499 9.7499 10.3500 10.3500 10.5030 10.5030 10.6412 10.6412 10.7324 10.7324 10.8919 10.8919 11.0713 11.0714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2932 0.5088 ( 22134 PWs) bands (ev): -17.9653 -17.9653 -17.8665 -17.8665 -14.9025 -14.9025 -14.5364 -14.5364 -14.3527 -14.3527 -14.3401 -14.3401 -14.2559 -14.2559 -14.2164 -14.2164 -14.1850 -14.1850 -14.1644 -14.1644 -13.9502 -13.9502 -5.9338 -5.9338 -5.5604 -5.5604 -3.4247 -3.4247 -3.2692 -3.2692 -3.0324 -3.0324 -2.9921 -2.9921 -2.3004 -2.3004 -2.1807 -2.1807 -2.0427 -2.0427 -1.8435 -1.8435 -1.7276 -1.7276 -1.6015 -1.6015 -1.5543 -1.5543 -1.4289 -1.4289 -1.3153 -1.3153 -1.1565 -1.1565 -0.9757 -0.9757 -0.2713 -0.2713 1.3964 1.3964 1.4452 1.4452 1.5011 1.5011 1.5861 1.5861 1.7222 1.7222 1.7881 1.7881 1.8276 1.8276 1.9017 1.9017 2.0635 2.0635 2.4567 2.4567 2.6402 2.6402 2.8652 2.8652 2.9299 2.9299 2.9469 2.9469 2.9965 2.9965 8.4673 8.4673 8.6900 8.6900 10.1136 10.1136 10.2952 10.2952 10.5496 10.5496 10.6074 10.6074 10.7800 10.7800 11.0633 11.0633 11.0797 11.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8936 ev ! total energy = -420.42107978 Ry Harris-Foulkes estimate = -420.42107979 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.43044096 Ry hartree contribution = 132.63166951 Ry xc contribution = -92.66422010 Ry ewald contribution = -280.95808824 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Cs3HxSeO4x2.save init_run : 6.20s CPU 6.42s WALL ( 1 calls) electrons : 323.17s CPU 329.74s WALL ( 1 calls) Called by init_run: wfcinit : 5.36s CPU 5.49s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 280.83s CPU 287.04s WALL ( 16 calls) sum_band : 37.34s CPU 37.67s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.13s CPU 0.13s WALL ( 17 calls) newd : 4.85s CPU 4.85s WALL ( 17 calls) mix_rho : 0.15s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.94s WALL ( 858 calls) cegterg : 265.53s CPU 271.38s WALL ( 416 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.72s WALL ( 416 calls) addusdens : 0.24s CPU 0.23s WALL ( 16 calls) Called by *egterg: h_psi : 189.27s CPU 191.89s WALL ( 1973 calls) s_psi : 7.89s CPU 7.89s WALL ( 1973 calls) g_psi : 0.36s CPU 0.30s WALL ( 1531 calls) cdiaghg : 43.63s CPU 43.81s WALL ( 1947 calls) cegterg:over : 11.19s CPU 11.13s WALL ( 1531 calls) cegterg:upda : 9.56s CPU 9.53s WALL ( 1531 calls) cegterg:last : 3.16s CPU 3.14s WALL ( 416 calls) cdiaghg:chol : 2.03s CPU 2.00s WALL ( 1947 calls) cdiaghg:inve : 1.33s CPU 1.44s WALL ( 1947 calls) cdiaghg:para : 2.92s CPU 2.92s WALL ( 3894 calls) Called by h_psi: h_psi:vloc : 162.26s CPU 164.55s WALL ( 1973 calls) h_psi:vnl : 26.54s CPU 26.88s WALL ( 1973 calls) add_vuspsi : 14.05s CPU 14.39s WALL ( 1973 calls) General routines calbec : 16.89s CPU 16.91s WALL ( 2389 calls) fft : 0.39s CPU 0.35s WALL ( 511 calls) ffts : 0.06s CPU 0.09s WALL ( 132 calls) fftw : 184.30s CPU 186.77s WALL ( 571044 calls) interpolate : 0.17s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 95.71s CPU 95.82s WALL ( 571687 calls) PWSCF : 5m40.06s CPU 5m50.42s WALL This run was terminated on: 14:56:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=