Program PWSCF v.5.4.0 starts on 20Mar2017 at 17: 5:21 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 41 23 6 2521 1105 162 Max 42 24 7 2527 1125 171 Sum 2957 1717 481 181759 80265 11981 bravais-lattice index = 14 lattice parameter (alat) = 10.0968 a.u. unit-cell volume = 1845.6016 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.096806 celldm(2)= 1.122965 celldm(3)= 1.612577 celldm(4)= 0.140037 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 1.122965 0.000000 ) a(3) = ( 0.000000 0.225821 1.596687 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.890500 -0.125944 ) b(3) = ( 0.000000 0.000000 0.626297 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cu 11.00 63.54600 Cu( 1.00) As 5.00 74.92160 As( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2087656), wk = 0.0333333 k( 3) = ( 0.0000000 0.2226250 -0.0314860), wk = 0.0333333 k( 4) = ( 0.0000000 0.2226250 0.1772795), wk = 0.0333333 k( 5) = ( 0.0000000 0.2226250 -0.2402516), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4452500 0.0629721), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4452500 0.2717377), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2087656), wk = 0.0666667 k( 10) = ( 0.2000000 0.2226250 -0.0314860), wk = 0.0666667 k( 11) = ( 0.2000000 0.2226250 0.1772795), wk = 0.0666667 k( 12) = ( 0.2000000 0.2226250 -0.2402516), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4452500 0.0629721), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4452500 0.2717377), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2087656), wk = 0.0666667 k( 17) = ( 0.4000000 0.2226250 -0.0314860), wk = 0.0666667 k( 18) = ( 0.4000000 0.2226250 0.1772795), wk = 0.0666667 k( 19) = ( 0.4000000 0.2226250 -0.2402516), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4452500 0.0629721), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4452500 0.2717377), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 181759 G-vectors FFT dimensions: ( 60, 72, 96) Smooth grid: 80265 G-vectors FFT dimensions: ( 45, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 290, 158) NL pseudopotentials 0.76 Mb ( 145, 344) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2525) G-vector shells 0.02 Mb ( 2436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 290, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.66 Mb ( 344, 2, 158) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.99114, renormalised to 132.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 33.5 secs total energy = -1008.96216851 Ry Harris-Foulkes estimate = -1012.10103561 Ry estimated scf accuracy < 4.06238690 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 4.2 negative rho (up, down): 1.732E-02 0.000E+00 total cpu time spent up to now is 66.3 secs total energy = -1008.34411602 Ry Harris-Foulkes estimate = -1013.34583587 Ry estimated scf accuracy < 17.09200098 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 5.0 negative rho (up, down): 7.406E-04 0.000E+00 total cpu time spent up to now is 105.5 secs total energy = -937.50391332 Ry Harris-Foulkes estimate = -1181.87932667 Ry estimated scf accuracy < 113334.70736629 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 4.0 negative rho (up, down): 3.592E-04 0.000E+00 total cpu time spent up to now is 134.2 secs total energy = -955.35213270 Ry Harris-Foulkes estimate = -1040.59624927 Ry estimated scf accuracy < 91430.14184948 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 7.9 total cpu time spent up to now is 165.6 secs total energy = -1011.16263619 Ry Harris-Foulkes estimate = -1011.02508233 Ry estimated scf accuracy < 0.79325087 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 8.5 total cpu time spent up to now is 195.5 secs total energy = -1011.27876722 Ry Harris-Foulkes estimate = -1011.21221290 Ry estimated scf accuracy < 0.52275166 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.9 total cpu time spent up to now is 219.2 secs total energy = -1011.19473558 Ry Harris-Foulkes estimate = -1011.38697825 Ry estimated scf accuracy < 11.53801708 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 239.8 secs total energy = -1011.29978793 Ry Harris-Foulkes estimate = -1011.31885235 Ry estimated scf accuracy < 0.60830571 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 259.4 secs total energy = -1011.20738068 Ry Harris-Foulkes estimate = -1011.39564031 Ry estimated scf accuracy < 11.33279708 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 279.3 secs total energy = -1011.30748598 Ry Harris-Foulkes estimate = -1011.31391044 Ry estimated scf accuracy < 0.42723613 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 295.1 secs total energy = -1011.30896483 Ry Harris-Foulkes estimate = -1011.31063589 Ry estimated scf accuracy < 0.34921286 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 313.3 secs total energy = -1011.21763368 Ry Harris-Foulkes estimate = -1011.32178853 Ry estimated scf accuracy < 1.48605469 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 5.0 total cpu time spent up to now is 353.8 secs total energy = -1000.36670488 Ry Harris-Foulkes estimate = -1013.54087262 Ry estimated scf accuracy < 5835.53200513 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 4.2 total cpu time spent up to now is 386.8 secs total energy = -1011.24646110 Ry Harris-Foulkes estimate = -1011.28137641 Ry estimated scf accuracy < 6.16386582 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 405.8 secs total energy = -1011.30840116 Ry Harris-Foulkes estimate = -1011.30133974 Ry estimated scf accuracy < 0.25217091 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 424.3 secs total energy = -1011.30902794 Ry Harris-Foulkes estimate = -1011.30998930 Ry estimated scf accuracy < 0.29984666 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 440.5 secs total energy = -1011.30948284 Ry Harris-Foulkes estimate = -1011.31025437 Ry estimated scf accuracy < 0.25759138 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 456.9 secs total energy = -1011.30955832 Ry Harris-Foulkes estimate = -1011.30999105 Ry estimated scf accuracy < 0.22475522 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 472.7 secs total energy = -1011.30887010 Ry Harris-Foulkes estimate = -1011.31028512 Ry estimated scf accuracy < 0.25645779 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 489.0 secs total energy = -1011.30924998 Ry Harris-Foulkes estimate = -1011.30961189 Ry estimated scf accuracy < 0.18800852 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 505.5 secs total energy = -1011.30915516 Ry Harris-Foulkes estimate = -1011.30931901 Ry estimated scf accuracy < 0.15746148 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 520.8 secs total energy = -1011.30523067 Ry Harris-Foulkes estimate = -1011.30918073 Ry estimated scf accuracy < 0.14264846 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 536.8 secs total energy = -1011.29541273 Ry Harris-Foulkes estimate = -1011.31934111 Ry estimated scf accuracy < 1.17866178 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 552.9 secs total energy = -1011.30642076 Ry Harris-Foulkes estimate = -1011.30864081 Ry estimated scf accuracy < 0.07222258 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 2.0 total cpu time spent up to now is 568.4 secs total energy = -1011.30738020 Ry Harris-Foulkes estimate = -1011.30813171 Ry estimated scf accuracy < 0.02291786 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.0 total cpu time spent up to now is 583.5 secs total energy = -1011.30748049 Ry Harris-Foulkes estimate = -1011.30785892 Ry estimated scf accuracy < 0.01620575 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 598.6 secs total energy = -1011.30716310 Ry Harris-Foulkes estimate = -1011.30797541 Ry estimated scf accuracy < 0.02529716 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 615.7 secs total energy = -1011.30734043 Ry Harris-Foulkes estimate = -1011.30801354 Ry estimated scf accuracy < 0.01827823 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 634.4 secs total energy = -1011.30699253 Ry Harris-Foulkes estimate = -1011.30836317 Ry estimated scf accuracy < 0.05325504 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 653.5 secs total energy = -1011.30763473 Ry Harris-Foulkes estimate = -1011.30780316 Ry estimated scf accuracy < 0.00335268 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 1.1 total cpu time spent up to now is 669.7 secs total energy = -1011.30770717 Ry Harris-Foulkes estimate = -1011.30771240 Ry estimated scf accuracy < 0.00003409 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 3.6 total cpu time spent up to now is 697.4 secs total energy = -1011.30771335 Ry Harris-Foulkes estimate = -1011.30772410 Ry estimated scf accuracy < 0.00033154 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 720.0 secs total energy = -1011.30768369 Ry Harris-Foulkes estimate = -1011.30775076 Ry estimated scf accuracy < 0.00292430 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 744.1 secs total energy = -1011.30770405 Ry Harris-Foulkes estimate = -1011.30773073 Ry estimated scf accuracy < 0.00085897 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.8 total cpu time spent up to now is 767.4 secs total energy = -1011.30770965 Ry Harris-Foulkes estimate = -1011.30773011 Ry estimated scf accuracy < 0.00087536 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.6 total cpu time spent up to now is 788.7 secs total energy = -1011.30771804 Ry Harris-Foulkes estimate = -1011.30772122 Ry estimated scf accuracy < 0.00006800 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 807.3 secs total energy = -1011.30771780 Ry Harris-Foulkes estimate = -1011.30772201 Ry estimated scf accuracy < 0.00016206 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 825.6 secs total energy = -1011.30771983 Ry Harris-Foulkes estimate = -1011.30771998 Ry estimated scf accuracy < 0.00000226 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 844.3 secs total energy = -1011.30771965 Ry Harris-Foulkes estimate = -1011.30772006 Ry estimated scf accuracy < 0.00000902 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 868.2 secs total energy = -1011.30771808 Ry Harris-Foulkes estimate = -1011.30772186 Ry estimated scf accuracy < 0.00017131 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 891.2 secs total energy = -1011.30771983 Ry Harris-Foulkes estimate = -1011.30772012 Ry estimated scf accuracy < 0.00000648 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 909.8 secs total energy = -1011.30771995 Ry Harris-Foulkes estimate = -1011.30771997 Ry estimated scf accuracy < 0.00000011 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 933.2 secs total energy = -1011.30771997 Ry Harris-Foulkes estimate = -1011.30771998 Ry estimated scf accuracy < 0.00000007 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 953.5 secs total energy = -1011.30771995 Ry Harris-Foulkes estimate = -1011.30772000 Ry estimated scf accuracy < 0.00000223 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 974.3 secs total energy = -1011.30771996 Ry Harris-Foulkes estimate = -1011.30771999 Ry estimated scf accuracy < 0.00000139 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 993.8 secs total energy = -1011.30771996 Ry Harris-Foulkes estimate = -1011.30771998 Ry estimated scf accuracy < 0.00000014 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1016.0 secs total energy = -1011.30771991 Ry Harris-Foulkes estimate = -1011.30772004 Ry estimated scf accuracy < 0.00000590 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1039.2 secs total energy = -1011.30771997 Ry Harris-Foulkes estimate = -1011.30771998 Ry estimated scf accuracy < 0.00000027 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1058.6 secs total energy = -1011.30771997 Ry Harris-Foulkes estimate = -1011.30771997 Ry estimated scf accuracy < 0.00000016 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1078.8 secs total energy = -1011.30771996 Ry Harris-Foulkes estimate = -1011.30771998 Ry estimated scf accuracy < 0.00000096 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1099.4 secs total energy = -1011.30771997 Ry Harris-Foulkes estimate = -1011.30771997 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1118.3 secs total energy = -1011.30771997 Ry Harris-Foulkes estimate = -1011.30771997 Ry estimated scf accuracy < 0.00000001 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1137.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10035 PWs) bands (ev): -14.0745 -14.0745 -13.9823 -13.9823 -11.9477 -11.9477 -11.9371 -11.9371 -11.5905 -11.5905 -11.5760 -11.5760 -11.5048 -11.5048 -11.4542 -11.4542 -4.6583 -4.6583 -4.6262 -4.6262 -4.6115 -4.6115 -4.5832 -4.5832 -4.5633 -4.5633 -4.5470 -4.5470 -4.5357 -4.5357 -4.5217 -4.5217 -2.9733 -2.9733 -2.7667 -2.7667 -2.5300 -2.5300 -2.5024 -2.5024 -2.4834 -2.4834 -2.4563 -2.4563 -2.4389 -2.4389 -2.4085 -2.4085 -2.3912 -2.3912 -2.3803 -2.3803 -2.3439 -2.3439 -2.3233 -2.3233 -2.3060 -2.3060 -1.9703 -1.9703 0.0681 0.0681 0.2549 0.2549 0.6660 0.6660 0.7556 0.7556 0.9712 0.9712 1.0270 1.0270 1.2937 1.2937 1.9530 1.9530 2.2729 2.2729 2.5314 2.5314 2.8834 2.8834 2.9337 2.9337 3.0846 3.0846 3.2155 3.2155 3.6011 3.6011 3.6574 3.6574 3.9290 3.9290 4.0727 4.0727 4.1284 4.1284 4.1829 4.1829 4.2334 4.2334 4.3923 4.3923 4.6163 4.6163 4.8706 4.8706 4.9283 4.9283 5.7586 5.7586 6.0209 6.0209 6.0825 6.0825 6.1900 6.1900 6.3485 6.3485 6.4387 6.4387 6.5035 6.5035 6.6701 6.6701 6.7689 6.7689 6.9694 6.9694 7.1745 7.1745 9.2458 9.2458 9.6752 9.6752 9.7931 9.7931 10.2753 10.2753 10.5712 10.5712 10.9823 10.9823 11.4306 11.4306 11.7464 11.7464 12.0539 12.0539 12.2644 12.2644 12.5353 12.5353 12.7013 12.7013 12.8092 12.8092 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2088 ( 10058 PWs) bands (ev): -14.0658 -14.0657 -13.9915 -13.9914 -11.9487 -11.9468 -11.9385 -11.9367 -11.5902 -11.5861 -11.5611 -11.5506 -11.5111 -11.5000 -11.4786 -11.4736 -4.6605 -4.6593 -4.6277 -4.6269 -4.6146 -4.6131 -4.5827 -4.5750 -4.5717 -4.5617 -4.5471 -4.5457 -4.5341 -4.5311 -4.5185 -4.5164 -2.9587 -2.9285 -2.7810 -2.7366 -2.5266 -2.5116 -2.5074 -2.5033 -2.4895 -2.4871 -2.4638 -2.4571 -2.4453 -2.4350 -2.4130 -2.4096 -2.3949 -2.3865 -2.3753 -2.3712 -2.3518 -2.3392 -2.3290 -2.3178 -2.2742 -2.2458 -2.0914 -2.0553 0.1445 0.1478 0.3256 0.3356 0.5820 0.5903 0.7222 0.7334 0.9171 0.9509 1.0233 1.0468 1.1744 1.1829 2.0421 2.0441 2.3245 2.3300 2.6682 2.6855 2.8362 2.8426 2.8709 2.8819 3.0754 3.0843 3.2134 3.2191 3.5121 3.5282 3.6424 3.6533 3.8386 3.8794 3.9146 3.9171 3.9862 4.0091 4.1609 4.1685 4.3234 4.3428 4.3728 4.3879 4.4380 4.4524 4.8834 4.8887 5.4469 5.4565 5.8172 5.8404 6.0284 6.0519 6.0773 6.0996 6.2160 6.2456 6.3362 6.3406 6.3895 6.4268 6.4852 6.4999 6.6325 6.6490 6.7913 6.7995 6.9485 6.9587 7.1781 7.1886 9.3084 9.4322 9.5648 9.7884 9.8774 9.9696 10.0115 10.2214 10.6725 10.7342 10.9090 10.9701 11.1591 11.1961 11.4137 11.6481 11.7825 11.8043 12.0835 12.2529 12.5483 12.6068 12.7823 12.9835 13.1151 13.1972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226-0.0315 ( 10031 PWs) bands (ev): -14.0565 -14.0564 -13.9889 -13.9888 -11.9930 -11.9908 -11.9216 -11.9202 -11.5863 -11.5772 -11.5753 -11.5606 -11.5158 -11.5080 -11.4568 -11.4547 -4.6556 -4.6522 -4.6295 -4.6236 -4.6160 -4.6080 -4.5927 -4.5865 -4.5719 -4.5613 -4.5497 -4.5440 -4.5354 -4.5318 -4.5226 -4.5135 -2.9295 -2.9114 -2.7868 -2.7556 -2.5432 -2.5150 -2.5083 -2.4785 -2.4757 -2.4736 -2.4615 -2.4436 -2.4288 -2.4234 -2.4196 -2.4051 -2.3930 -2.3794 -2.3725 -2.3587 -2.3515 -2.3388 -2.3360 -2.3223 -2.2967 -2.2754 -2.0038 -1.9591 0.0976 0.0998 0.2841 0.2941 0.4831 0.4971 0.6901 0.7389 0.9116 0.9274 0.9876 1.0536 1.2821 1.3008 1.9062 1.9137 2.0981 2.1010 2.3898 2.3966 2.8988 2.9007 3.0261 3.0291 3.0950 3.1048 3.2122 3.2303 3.5334 3.5560 3.7853 3.8092 3.9184 3.9286 3.9426 3.9712 4.1142 4.1428 4.2614 4.2726 4.3317 4.3370 4.4129 4.4391 4.7078 4.7123 4.9749 5.0117 5.2751 5.2968 5.6967 5.6994 6.0066 6.0408 6.0801 6.1049 6.1854 6.2325 6.3337 6.3457 6.4228 6.4421 6.4529 6.4902 6.6272 6.6690 6.8141 6.8489 6.9055 7.0095 7.0907 7.1302 9.1833 9.2217 9.3091 9.3663 9.6639 9.8348 9.9880 10.2008 10.6280 10.8232 10.8338 11.2591 11.4834 11.5913 11.7577 11.8449 11.9420 12.0272 12.1175 12.1574 12.3256 12.3736 12.7452 12.7784 13.0779 13.1540 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226 0.1773 ( 10032 PWs) bands (ev): -14.0560 -14.0557 -13.9892 -13.9889 -11.9849 -11.9829 -11.9335 -11.9325 -11.5815 -11.5759 -11.5644 -11.5575 -11.5036 -11.4999 -11.4745 -11.4725 -4.6563 -4.6526 -4.6312 -4.6246 -4.6179 -4.6095 -4.5947 -4.5872 -4.5688 -4.5602 -4.5467 -4.5421 -4.5354 -4.5260 -4.5174 -4.5172 -2.9349 -2.8868 -2.7992 -2.7396 -2.5347 -2.5191 -2.5005 -2.4937 -2.4856 -2.4839 -2.4652 -2.4530 -2.4389 -2.4270 -2.3993 -2.3972 -2.3835 -2.3733 -2.3729 -2.3515 -2.3454 -2.3347 -2.3325 -2.3190 -2.2708 -2.2503 -2.0415 -1.9888 0.0701 0.0730 0.3592 0.3865 0.6124 0.6410 0.7016 0.7457 0.8467 0.8901 0.9383 0.9906 1.1559 1.1991 1.5554 1.5723 2.3048 2.3083 2.4887 2.4970 2.8508 2.8532 2.9522 2.9597 3.1484 3.1525 3.1663 3.1727 3.5174 3.5411 3.7663 3.7891 3.9359 3.9507 3.9913 4.0442 4.1127 4.1415 4.2528 4.2674 4.4515 4.4655 4.5359 4.5670 4.5739 4.5968 5.0188 5.0432 5.3942 5.4115 5.6431 5.6481 6.0117 6.0425 6.0868 6.1079 6.1903 6.2471 6.3219 6.3322 6.3701 6.3947 6.4449 6.4642 6.6467 6.6928 6.8330 6.8784 6.9106 7.0181 7.0938 7.1160 9.0342 9.1283 9.5063 9.5982 9.8518 9.9137 10.1135 10.2679 10.6144 10.8095 10.8609 11.0338 11.0997 11.2986 11.4401 11.5924 11.7772 11.9232 12.0520 12.2696 12.5143 12.6355 12.7047 12.8362 12.9705 13.2172 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226-0.2403 ( 10033 PWs) bands (ev): -14.0479 -14.0477 -13.9977 -13.9975 -11.9902 -11.9888 -11.9251 -11.9250 -11.5821 -11.5802 -11.5505 -11.5448 -11.5158 -11.5094 -11.4771 -11.4736 -4.6579 -4.6534 -4.6294 -4.6256 -4.6172 -4.6119 -4.5919 -4.5797 -4.5750 -4.5598 -4.5460 -4.5437 -4.5371 -4.5292 -4.5172 -4.5112 -2.9279 -2.8915 -2.7909 -2.7090 -2.5345 -2.5187 -2.5087 -2.4904 -2.4757 -2.4722 -2.4584 -2.4478 -2.4400 -2.4289 -2.4109 -2.3914 -2.3870 -2.3806 -2.3752 -2.3671 -2.3533 -2.3418 -2.3326 -2.3250 -2.2251 -2.1661 -2.1379 -2.0782 0.1781 0.1862 0.3347 0.3481 0.4487 0.4565 0.6505 0.7013 0.9011 0.9694 1.0207 1.0520 1.0940 1.1137 1.7440 1.7456 2.4130 2.4238 2.5755 2.5939 2.7697 2.7712 2.9225 2.9328 3.0198 3.0277 3.2852 3.2929 3.4439 3.4606 3.7035 3.7175 3.9017 3.9365 3.9772 3.9902 4.0816 4.0956 4.2711 4.2732 4.3443 4.3641 4.4221 4.4383 4.6256 4.6415 4.9844 5.0083 5.4700 5.4833 5.8462 5.8603 6.0135 6.0463 6.1014 6.1430 6.2299 6.2433 6.3312 6.3412 6.3991 6.4348 6.4585 6.4846 6.5997 6.6494 6.8245 6.8523 6.9125 6.9919 7.1173 7.1508 9.0371 9.0975 9.4127 9.4536 9.5760 9.8927 10.1813 10.4904 10.5494 10.8409 10.8851 10.9775 11.1264 11.2371 11.5200 11.7469 11.8814 11.9582 12.0739 12.1689 12.4765 12.5548 12.8974 13.0587 13.0971 13.3355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4452 0.0630 ( 9998 PWs) bands (ev): -14.0285 -14.0285 -14.0053 -14.0053 -12.0198 -12.0198 -11.9209 -11.9209 -11.5770 -11.5770 -11.5529 -11.5529 -11.5225 -11.5225 -11.4573 -11.4573 -4.6493 -4.6493 -4.6266 -4.6266 -4.6122 -4.6122 -4.5980 -4.5980 -4.5681 -4.5681 -4.5456 -4.5456 -4.5322 -4.5322 -4.5150 -4.5150 -2.8847 -2.8847 -2.7563 -2.7563 -2.5251 -2.5251 -2.4904 -2.4904 -2.4709 -2.4709 -2.4617 -2.4617 -2.4223 -2.4223 -2.3961 -2.3961 -2.3812 -2.3812 -2.3572 -2.3572 -2.3466 -2.3466 -2.3284 -2.3284 -2.2163 -2.2163 -2.0397 -2.0397 0.2090 0.2090 0.2539 0.2539 0.3715 0.3715 0.7071 0.7071 0.8757 0.8757 0.9082 0.9082 1.2038 1.2038 1.8828 1.8828 2.2049 2.2049 2.2346 2.2346 2.8815 2.8815 3.0030 3.0030 3.0709 3.0709 3.0757 3.0757 3.7133 3.7133 3.8438 3.8438 3.9316 3.9316 3.9898 3.9898 4.0549 4.0549 4.2855 4.2855 4.4716 4.4716 4.5314 4.5314 4.9284 4.9284 4.9946 4.9946 5.3201 5.3201 5.8684 5.8684 6.0387 6.0387 6.1203 6.1203 6.2694 6.2694 6.3351 6.3351 6.4196 6.4196 6.4754 6.4754 6.5926 6.5926 6.8499 6.8499 6.9348 6.9348 7.0510 7.0510 8.9623 8.9623 9.1926 9.1926 9.6703 9.6703 10.1578 10.1578 10.6754 10.6754 10.8464 10.8464 11.6335 11.6335 11.7968 11.7968 12.0789 12.0789 12.1979 12.1979 12.3279 12.3279 12.9483 12.9483 13.2674 13.2674 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4452 0.2717 ( 9998 PWs) bands (ev): -14.0353 -14.0353 -13.9978 -13.9977 -12.0132 -12.0128 -11.9331 -11.9324 -11.5700 -11.5678 -11.5601 -11.5551 -11.5097 -11.5038 -11.4749 -11.4715 -4.6501 -4.6489 -4.6287 -4.6271 -4.6147 -4.6127 -4.6029 -4.5931 -4.5719 -4.5586 -4.5429 -4.5405 -4.5356 -4.5303 -4.5174 -4.5121 -2.8877 -2.8624 -2.7837 -2.7429 -2.5241 -2.5192 -2.4971 -2.4902 -2.4829 -2.4791 -2.4679 -2.4540 -2.4375 -2.4129 -2.3955 -2.3903 -2.3835 -2.3816 -2.3669 -2.3527 -2.3410 -2.3359 -2.3298 -2.3260 -2.2296 -2.1570 -2.0497 -2.0198 0.0748 0.0794 0.4120 0.4262 0.4978 0.5333 0.6804 0.7574 0.8288 0.8696 0.9429 0.9621 1.0005 1.0394 1.3921 1.4119 2.2968 2.3131 2.5382 2.5528 2.8275 2.8402 2.9109 2.9194 3.0714 3.0854 3.1590 3.1747 3.5073 3.5191 3.7956 3.8032 3.9996 4.0090 4.0290 4.0688 4.0864 4.1266 4.3033 4.3068 4.5731 4.5782 4.6191 4.6283 4.9880 4.9972 5.0749 5.0777 5.3003 5.3082 5.6463 5.6666 6.0207 6.0371 6.1347 6.1615 6.2832 6.2949 6.3171 6.3316 6.3888 6.4185 6.4691 6.4864 6.5964 6.5992 6.8660 6.8698 6.9258 6.9330 7.0639 7.0648 8.9600 9.0392 9.3865 9.4434 9.5409 9.6931 9.8529 10.2285 10.4354 10.7867 10.9792 11.2092 11.2659 11.4205 11.5461 11.6468 11.8377 11.9290 12.0672 12.2544 12.4891 12.7085 12.7816 12.8743 12.9550 13.1727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10056 PWs) bands (ev): -14.0534 -14.0533 -13.9778 -13.9777 -11.9447 -11.9439 -11.9356 -11.9346 -11.6151 -11.6139 -11.5931 -11.5928 -11.5147 -11.5124 -11.4606 -11.4597 -4.6565 -4.6531 -4.6363 -4.6261 -4.6159 -4.6022 -4.5872 -4.5840 -4.5661 -4.5632 -4.5505 -4.5447 -4.5345 -4.5269 -4.5207 -4.5161 -2.9621 -2.9210 -2.7850 -2.7776 -2.5284 -2.5225 -2.5012 -2.4849 -2.4755 -2.4659 -2.4522 -2.4471 -2.4320 -2.4244 -2.4018 -2.3911 -2.3832 -2.3791 -2.3713 -2.3649 -2.3446 -2.3385 -2.3293 -2.3194 -2.3137 -2.2848 -1.9842 -1.9590 0.1319 0.1461 0.3367 0.3516 0.5465 0.5789 0.7987 0.8190 0.8499 0.8665 0.9938 0.9945 1.3971 1.4320 1.9937 1.9964 2.0720 2.0796 2.3456 2.3538 2.8341 2.8393 2.9091 2.9112 3.1096 3.1275 3.1543 3.1678 3.6228 3.6278 3.6546 3.6554 3.8716 3.8780 4.0678 4.0861 4.1380 4.1466 4.1579 4.1607 4.3408 4.3431 4.3714 4.3974 4.6795 4.6847 4.9977 5.0387 5.1411 5.1429 5.6255 5.6426 6.0044 6.0153 6.0881 6.0936 6.1437 6.1711 6.3349 6.3640 6.4092 6.4228 6.4684 6.4900 6.6584 6.7189 6.7684 6.7892 6.9776 6.9944 7.0853 7.0967 9.2183 9.2187 9.3333 9.3965 9.8446 9.9968 10.2780 10.3218 10.5856 10.5974 10.9306 11.0404 11.4385 11.4777 11.6482 11.7911 11.9083 11.9427 12.1451 12.2181 12.2808 12.5170 12.7576 12.8993 13.1060 13.2226 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2088 ( 10050 PWs) bands (ev): -14.0462 -14.0460 -13.9852 -13.9851 -11.9456 -11.9440 -11.9359 -11.9345 -11.6156 -11.6126 -11.5878 -11.5834 -11.5086 -11.5054 -11.4757 -11.4742 -4.6577 -4.6550 -4.6362 -4.6267 -4.6153 -4.6055 -4.5873 -4.5823 -4.5708 -4.5601 -4.5497 -4.5448 -4.5307 -4.5253 -4.5170 -4.5113 -2.9418 -2.9011 -2.7961 -2.7603 -2.5251 -2.5204 -2.4994 -2.4885 -2.4724 -2.4605 -2.4566 -2.4478 -2.4380 -2.4161 -2.4101 -2.3968 -2.3867 -2.3751 -2.3716 -2.3595 -2.3512 -2.3415 -2.3300 -2.3197 -2.2708 -2.2101 -2.0810 -2.0414 0.2229 0.2274 0.3866 0.3963 0.5070 0.5311 0.7740 0.7876 0.8282 0.8742 0.9892 1.0065 1.2788 1.2912 1.9774 1.9819 2.0619 2.0678 2.5123 2.5296 2.7823 2.7866 2.8741 2.8865 3.0878 3.1004 3.2084 3.2169 3.5080 3.5393 3.6599 3.6692 3.8243 3.8305 3.9515 3.9617 3.9851 3.9951 4.1943 4.2095 4.4185 4.4366 4.5333 4.5507 4.5597 4.5774 5.0002 5.0078 5.4553 5.4849 5.6793 5.7010 6.0154 6.0361 6.0873 6.1071 6.1706 6.1945 6.3261 6.3566 6.3775 6.4013 6.4565 6.4736 6.6129 6.6762 6.7914 6.8140 6.9787 7.0064 7.0993 7.1105 9.0107 9.0461 9.5293 9.6383 9.8825 10.0781 10.3628 10.4403 10.5651 10.6627 10.8476 10.9750 11.0787 11.1941 11.3160 11.4559 11.9206 12.0404 12.1382 12.3979 12.5271 12.6847 12.7560 12.8458 12.9376 13.0488 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2226-0.0315 ( 10026 PWs) bands (ev): -14.0380 -14.0378 -13.9826 -13.9824 -11.9857 -11.9838 -11.9237 -11.9228 -11.6066 -11.6026 -11.5904 -11.5850 -11.5189 -11.5150 -11.4614 -11.4604 -4.6560 -4.6515 -4.6391 -4.6281 -4.6158 -4.6018 -4.5900 -4.5843 -4.5671 -4.5630 -4.5531 -4.5461 -4.5322 -4.5282 -4.5225 -4.5131 -2.9245 -2.8870 -2.8058 -2.7668 -2.5276 -2.5184 -2.5002 -2.4822 -2.4685 -2.4616 -2.4476 -2.4398 -2.4354 -2.4225 -2.4015 -2.3981 -2.3938 -2.3805 -2.3710 -2.3616 -2.3453 -2.3382 -2.3353 -2.3199 -2.2737 -2.2297 -1.9929 -1.9560 0.1481 0.1667 0.3315 0.3731 0.4514 0.4760 0.7548 0.7821 0.8341 0.8742 0.9385 0.9797 1.3526 1.3747 1.9377 1.9458 2.0027 2.0097 2.3445 2.3541 2.8445 2.8475 2.9372 2.9464 3.1311 3.1458 3.1883 3.1931 3.5757 3.5923 3.7263 3.7411 3.7971 3.8152 3.9672 3.9830 4.1862 4.2007 4.2585 4.2762 4.3469 4.3576 4.4684 4.4752 4.7444 4.7514 5.0020 5.0252 5.3346 5.3548 5.6730 5.6829 5.9874 6.0376 6.0683 6.1053 6.1548 6.2340 6.3146 6.3471 6.4072 6.4241 6.4542 6.5115 6.6258 6.6887 6.7945 6.8411 6.9366 7.0078 7.0784 7.1049 8.8917 8.9217 9.3962 9.5641 9.7109 9.7386 10.1460 10.2306 10.4853 10.6428 10.9039 11.1586 11.2817 11.4081 11.7115 11.7704 11.9134 12.0160 12.1926 12.2961 12.4091 12.4915 12.8651 12.9718 13.1095 13.1984 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2226 0.1773 ( 10039 PWs) bands (ev): -14.0375 -14.0373 -13.9827 -13.9825 -11.9782 -11.9763 -11.9331 -11.9325 -11.6071 -11.6027 -11.5873 -11.5833 -11.5060 -11.5033 -11.4755 -11.4739 -4.6565 -4.6514 -4.6391 -4.6290 -4.6149 -4.6031 -4.5932 -4.5890 -4.5706 -4.5563 -4.5514 -4.5439 -4.5322 -4.5246 -4.5189 -4.5124 -2.9190 -2.8813 -2.8120 -2.7549 -2.5268 -2.5189 -2.4975 -2.4921 -2.4748 -2.4598 -2.4516 -2.4438 -2.4333 -2.4169 -2.4060 -2.3867 -2.3810 -2.3792 -2.3651 -2.3503 -2.3459 -2.3386 -2.3328 -2.3212 -2.2432 -2.2096 -2.0406 -1.9723 0.1568 0.1718 0.3791 0.3996 0.5602 0.5777 0.6824 0.7049 0.7724 0.8460 0.9828 1.0066 1.3227 1.3336 1.6283 1.6351 2.0767 2.0849 2.3525 2.3569 2.8015 2.8092 2.9738 2.9900 3.1292 3.1340 3.2201 3.2304 3.5609 3.5769 3.6681 3.6900 3.8945 3.9008 3.9875 3.9917 4.1326 4.1421 4.2760 4.2931 4.4316 4.4381 4.5969 4.6219 4.6774 4.7113 5.1445 5.1580 5.3936 5.4310 5.6016 5.6206 5.9972 6.0455 6.0655 6.1085 6.1641 6.2513 6.3058 6.3377 6.3745 6.3811 6.4423 6.5000 6.6276 6.6886 6.8150 6.8656 6.9510 7.0351 7.0674 7.0928 8.6742 8.7351 9.4819 9.6245 9.7899 9.9574 10.0815 10.2317 10.4000 10.6126 10.8225 11.1369 11.2255 11.3983 11.4935 11.6631 11.9400 12.0397 12.2835 12.3438 12.4985 12.5931 12.8224 12.9290 13.0253 13.1415 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2226-0.2403 ( 10053 PWs) bands (ev): -14.0309 -14.0307 -13.9896 -13.9895 -11.9833 -11.9819 -11.9265 -11.9263 -11.6066 -11.6039 -11.5827 -11.5801 -11.5097 -11.5076 -11.4759 -11.4742 -4.6579 -4.6528 -4.6386 -4.6278 -4.6150 -4.6043 -4.5928 -4.5828 -4.5716 -4.5594 -4.5487 -4.5469 -4.5306 -4.5279 -4.5165 -4.5105 -2.9160 -2.8792 -2.8103 -2.7406 -2.5271 -2.5098 -2.4951 -2.4854 -2.4737 -2.4606 -2.4569 -2.4432 -2.4270 -2.4198 -2.4051 -2.3925 -2.3874 -2.3841 -2.3697 -2.3599 -2.3494 -2.3451 -2.3371 -2.3191 -2.2149 -2.1310 -2.0976 -2.0555 0.2506 0.2660 0.3117 0.3414 0.4775 0.4948 0.7088 0.7681 0.8072 0.8433 0.9888 1.0082 1.2091 1.2341 1.7462 1.7494 2.1187 2.1237 2.5038 2.5166 2.8442 2.8585 2.9475 2.9608 3.0618 3.0716 3.2185 3.2291 3.4790 3.5045 3.6435 3.6549 3.8191 3.8399 4.0094 4.0224 4.0726 4.0868 4.2249 4.2405 4.4089 4.4114 4.5477 4.5604 4.7283 4.7388 5.0636 5.0757 5.4406 5.4574 5.7891 5.8143 5.9948 6.0362 6.0704 6.1307 6.1809 6.2552 6.3090 6.3463 6.3840 6.4075 6.4459 6.4992 6.5938 6.6585 6.8106 6.8594 6.9462 7.0162 7.0818 7.1141 8.6688 8.7063 9.4845 9.5599 9.8735 10.0805 10.2446 10.3357 10.3939 10.5384 10.7366 10.8625 11.0759 11.1784 11.5545 11.6980 12.0368 12.2492 12.2893 12.3949 12.5064 12.6298 12.8467 12.9246 13.0735 13.1596 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4452 0.0630 ( 10034 PWs) bands (ev): -14.0144 -14.0144 -13.9952 -13.9951 -12.0111 -12.0105 -11.9253 -11.9252 -11.5958 -11.5912 -11.5837 -11.5832 -11.5212 -11.5208 -11.4617 -11.4615 -4.6543 -4.6497 -4.6440 -4.6314 -4.6138 -4.5998 -4.5945 -4.5860 -4.5654 -4.5646 -4.5544 -4.5485 -4.5291 -4.5283 -4.5228 -4.5130 -2.8942 -2.8744 -2.7989 -2.7533 -2.5233 -2.5162 -2.4974 -2.4899 -2.4655 -2.4574 -2.4506 -2.4420 -2.4221 -2.4200 -2.4035 -2.3986 -2.3892 -2.3840 -2.3641 -2.3636 -2.3532 -2.3462 -2.3381 -2.3224 -2.1914 -2.1313 -2.0238 -2.0186 0.2059 0.2248 0.2627 0.2764 0.4515 0.4564 0.7261 0.7365 0.8053 0.8307 0.9382 0.9737 1.2021 1.2088 1.9109 1.9134 2.2086 2.2102 2.2415 2.2467 2.8736 2.8747 2.9191 2.9270 3.0240 3.0260 3.0699 3.0772 3.5990 3.6177 3.8259 3.8346 3.8652 3.8736 3.9610 3.9659 4.1457 4.1661 4.2292 4.2316 4.4269 4.4605 4.6345 4.6516 4.9403 4.9523 4.9895 5.0064 5.2689 5.2840 5.7794 5.7848 6.0545 6.0582 6.1046 6.1251 6.2515 6.2584 6.3242 6.3498 6.3968 6.4254 6.4532 6.5238 6.5801 6.6304 6.7873 6.8427 6.9471 6.9790 7.0405 7.0631 8.9414 8.9722 9.1944 9.2495 9.4865 9.5079 10.1087 10.1821 10.4541 10.6402 10.7736 10.9570 11.3470 11.5176 11.7548 11.8285 11.9860 12.0857 12.2562 12.3670 12.4681 12.6099 12.7634 13.0535 13.2567 13.4228 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4452 0.2717 ( 10038 PWs) bands (ev): -14.0200 -14.0199 -13.9891 -13.9890 -12.0046 -12.0038 -11.9346 -11.9339 -11.5941 -11.5912 -11.5865 -11.5841 -11.5078 -11.5043 -11.4760 -11.4738 -4.6544 -4.6495 -4.6437 -4.6316 -4.6127 -4.6010 -4.5963 -4.5917 -4.5718 -4.5554 -4.5500 -4.5456 -4.5309 -4.5278 -4.5197 -4.5121 -2.8864 -2.8698 -2.8075 -2.7498 -2.5202 -2.5127 -2.4995 -2.4908 -2.4699 -2.4641 -2.4457 -2.4389 -2.4333 -2.4177 -2.4000 -2.3886 -2.3835 -2.3795 -2.3672 -2.3621 -2.3506 -2.3374 -2.3315 -2.3257 -2.1992 -2.1217 -2.0326 -1.9932 0.1641 0.1816 0.3445 0.3725 0.4621 0.4920 0.7159 0.7489 0.7843 0.8186 0.9786 0.9973 1.1744 1.2044 1.5007 1.5222 2.1497 2.1657 2.3491 2.3608 2.8778 2.8831 2.9776 2.9847 3.0868 3.0977 3.1547 3.1713 3.4765 3.4992 3.6495 3.6650 3.9531 3.9578 4.0345 4.0492 4.1441 4.1634 4.2741 4.2898 4.5194 4.5307 4.6833 4.6969 5.0594 5.0851 5.1349 5.1456 5.2540 5.2736 5.6217 5.6344 6.0402 6.0613 6.1096 6.1348 6.2496 6.2716 6.3107 6.3364 6.3915 6.4075 6.4490 6.5263 6.5812 6.6294 6.8034 6.8589 6.9485 6.9858 7.0399 7.0626 8.6736 8.7110 9.2793 9.3964 9.5576 9.7638 9.9399 10.0611 10.3803 10.5767 10.7758 11.0907 11.2826 11.4251 11.7033 11.8614 12.0287 12.0741 12.2917 12.3588 12.5107 12.6316 12.8367 13.1036 13.1537 13.2800 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10058 PWs) bands (ev): -14.0092 -14.0090 -13.9797 -13.9795 -11.9371 -11.9356 -11.9331 -11.9314 -11.6534 -11.6525 -11.6403 -11.6400 -11.5038 -11.5015 -11.4793 -11.4775 -4.6476 -4.6462 -4.6414 -4.6366 -4.6087 -4.6001 -4.5961 -4.5938 -4.5599 -4.5595 -4.5543 -4.5486 -4.5246 -4.5183 -4.5177 -4.5131 -2.8870 -2.8641 -2.8208 -2.8150 -2.5124 -2.5074 -2.4983 -2.4830 -2.4577 -2.4514 -2.4454 -2.4384 -2.4115 -2.4105 -2.3893 -2.3791 -2.3712 -2.3688 -2.3663 -2.3594 -2.3454 -2.3385 -2.3350 -2.3304 -2.2042 -2.1726 -2.0445 -2.0315 0.2930 0.3066 0.4299 0.4712 0.5835 0.5943 0.6206 0.6672 0.7135 0.7386 1.0515 1.0714 1.5958 1.6206 1.8679 1.8785 1.9330 1.9388 2.0970 2.1015 2.7162 2.7268 2.7883 2.7883 3.1557 3.1698 3.1756 3.1894 3.5398 3.5603 3.6230 3.6314 3.9190 3.9285 4.0113 4.0206 4.0602 4.0638 4.1351 4.1368 4.5068 4.5250 4.5743 4.5744 4.8286 4.8315 5.1679 5.1726 5.3494 5.3993 5.4008 5.4194 6.0072 6.0106 6.0659 6.0828 6.1628 6.2070 6.2699 6.3056 6.3813 6.4013 6.4040 6.4551 6.6446 6.7036 6.7595 6.7812 6.9833 7.0089 7.0181 7.0389 9.1009 9.1578 9.2296 9.2675 9.9860 10.0823 10.3656 10.4699 10.5899 10.6426 10.6855 10.8618 11.1854 11.2987 11.5262 11.7068 12.0151 12.0672 12.2342 12.2875 12.4240 12.4352 12.6486 12.6878 12.9729 12.9925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2088 ( 10047 PWs) bands (ev): -14.0061 -14.0059 -13.9823 -13.9821 -11.9375 -11.9362 -11.9325 -11.9315 -11.6554 -11.6534 -11.6435 -11.6425 -11.4964 -11.4954 -11.4823 -11.4815 -4.6488 -4.6466 -4.6416 -4.6357 -4.6078 -4.6024 -4.5965 -4.5936 -4.5638 -4.5567 -4.5544 -4.5468 -4.5229 -4.5177 -4.5141 -4.5080 -2.8885 -2.8500 -2.8302 -2.8036 -2.5099 -2.5030 -2.4925 -2.4783 -2.4643 -2.4566 -2.4465 -2.4423 -2.4090 -2.4038 -2.3957 -2.3902 -2.3745 -2.3714 -2.3692 -2.3625 -2.3472 -2.3356 -2.3293 -2.3198 -2.1817 -2.1349 -2.0797 -2.0628 0.3502 0.3576 0.4321 0.4556 0.5641 0.5837 0.6611 0.7161 0.7995 0.8087 1.0852 1.1023 1.3404 1.3524 1.5217 1.5272 2.1380 2.1475 2.3396 2.3492 2.6585 2.6663 2.7035 2.7124 3.1501 3.1611 3.2233 3.2292 3.5088 3.5382 3.6081 3.6350 3.8204 3.8276 3.9007 3.9047 4.0816 4.1035 4.1807 4.1905 4.6220 4.6470 4.7291 4.7358 4.7994 4.8170 5.1176 5.1424 5.4090 5.4310 5.5296 5.5466 6.0016 6.0154 6.0610 6.0789 6.1713 6.2182 6.2608 6.3031 6.3696 6.3835 6.4037 6.4311 6.6189 6.7011 6.7269 6.7858 6.9948 7.0185 7.0256 7.0519 9.0351 9.0691 9.2862 9.3695 9.8842 10.0357 10.1849 10.3087 10.6948 10.7566 10.9186 10.9735 11.1393 11.2275 11.3648 11.4817 11.9588 12.0007 12.0919 12.1877 12.4008 12.4493 12.4789 12.5582 13.0541 13.1123 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2226-0.0315 ( 10052 PWs) bands (ev): -14.0005 -14.0003 -13.9788 -13.9787 -11.9638 -11.9625 -11.9365 -11.9362 -11.6437 -11.6417 -11.6333 -11.6323 -11.5034 -11.5020 -11.4788 -11.4778 -4.6554 -4.6530 -4.6439 -4.6386 -4.6081 -4.6010 -4.5901 -4.5825 -4.5611 -4.5595 -4.5564 -4.5491 -4.5278 -4.5233 -4.5213 -4.5165 -2.8919 -2.8587 -2.8307 -2.7975 -2.5186 -2.5069 -2.4924 -2.4815 -2.4526 -2.4474 -2.4414 -2.4359 -2.4258 -2.4137 -2.4019 -2.3929 -2.3854 -2.3786 -2.3680 -2.3625 -2.3540 -2.3418 -2.3369 -2.3355 -2.1549 -2.1095 -2.0264 -1.9969 0.2354 0.2617 0.3348 0.3528 0.5910 0.6345 0.6514 0.6841 0.7768 0.8375 0.9464 0.9717 1.5684 1.5795 1.8551 1.8618 2.0422 2.0549 2.1861 2.1924 2.6956 2.7090 2.7180 2.7285 3.1595 3.1736 3.2168 3.2295 3.4796 3.4912 3.5671 3.5717 3.8554 3.8631 4.0122 4.0200 4.1253 4.1449 4.2452 4.2612 4.5330 4.5432 4.6271 4.6401 4.8562 4.8652 5.0474 5.0605 5.3480 5.3584 5.4701 5.4883 5.9911 6.0356 6.0702 6.1039 6.1585 6.2487 6.2804 6.3134 6.3970 6.4241 6.4484 6.4923 6.6287 6.6761 6.7319 6.7675 7.0010 7.0303 7.0603 7.0718 9.0327 9.0545 9.4409 9.5276 9.5965 9.7148 9.9766 10.1504 10.3811 10.4140 10.7102 10.8115 11.2515 11.3640 11.5350 11.6582 11.8883 12.0796 12.1817 12.3167 12.6259 12.7624 12.9005 12.9572 13.1465 13.2727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2226 0.1773 ( 10057 PWs) bands (ev): -14.0002 -14.0000 -13.9788 -13.9786 -11.9590 -11.9576 -11.9390 -11.9383 -11.6467 -11.6444 -11.6367 -11.6354 -11.4970 -11.4952 -11.4835 -11.4820 -4.6552 -4.6521 -4.6431 -4.6379 -4.6062 -4.6009 -4.5952 -4.5894 -4.5653 -4.5604 -4.5517 -4.5465 -4.5271 -4.5230 -4.5182 -4.5117 -2.8866 -2.8705 -2.8174 -2.7880 -2.5201 -2.5112 -2.4916 -2.4838 -2.4558 -2.4470 -2.4363 -2.4292 -2.4192 -2.4036 -2.3977 -2.3889 -2.3808 -2.3725 -2.3673 -2.3653 -2.3521 -2.3445 -2.3374 -2.3306 -2.1409 -2.1088 -2.0534 -1.9966 0.2999 0.3248 0.3779 0.4020 0.5128 0.5443 0.6324 0.6963 0.7773 0.7888 1.0322 1.0448 1.4961 1.5184 1.5964 1.6096 2.0324 2.0527 2.2171 2.2305 2.6862 2.6918 2.7193 2.7235 3.2431 3.2551 3.2764 3.2790 3.4485 3.4547 3.4911 3.5037 3.8427 3.8539 3.9921 4.0016 4.1557 4.1762 4.2200 4.2306 4.6050 4.6151 4.6860 4.6910 4.9256 4.9533 5.2564 5.2811 5.3581 5.3750 5.5145 5.5488 5.9794 6.0267 6.0590 6.1016 6.1580 6.2323 6.2877 6.3139 6.3729 6.4082 6.4334 6.4866 6.6199 6.6801 6.7209 6.7640 7.0160 7.0441 7.0771 7.0816 8.7095 8.7726 9.0453 9.1176 9.6313 9.8133 9.9062 10.1226 10.4388 10.5973 10.7792 11.0533 11.5320 11.5894 11.7301 11.8061 11.9863 12.1591 12.3239 12.3899 12.4485 12.5495 12.7632 12.8126 12.9499 13.0672 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2226-0.2403 ( 10023 PWs) bands (ev): -13.9975 -13.9974 -13.9814 -13.9813 -11.9624 -11.9611 -11.9374 -11.9366 -11.6460 -11.6440 -11.6365 -11.6352 -11.4961 -11.4954 -11.4823 -11.4817 -4.6559 -4.6532 -4.6432 -4.6377 -4.6066 -4.6020 -4.5912 -4.5867 -4.5645 -4.5579 -4.5526 -4.5505 -4.5255 -4.5220 -4.5183 -4.5117 -2.8875 -2.8583 -2.8285 -2.7910 -2.5188 -2.5056 -2.4828 -2.4757 -2.4629 -2.4511 -2.4377 -2.4280 -2.4226 -2.4087 -2.3996 -2.3935 -2.3906 -2.3854 -2.3747 -2.3632 -2.3533 -2.3460 -2.3322 -2.3280 -2.1307 -2.0707 -2.0618 -2.0319 0.2852 0.3073 0.3285 0.3510 0.5857 0.6067 0.6973 0.7226 0.8320 0.8529 0.9812 1.0169 1.3455 1.3748 1.5733 1.5952 2.0719 2.0878 2.3542 2.3660 2.7339 2.7484 2.7842 2.7984 3.1925 3.2042 3.2395 3.2491 3.4536 3.4794 3.5186 3.5263 3.7823 3.7979 3.8344 3.8509 4.1686 4.1865 4.2327 4.2413 4.6508 4.6674 4.7662 4.7828 4.8387 4.8688 5.0871 5.1009 5.3697 5.3843 5.5886 5.6148 5.9879 6.0355 6.0646 6.1064 6.1800 6.2490 6.2915 6.3160 6.3812 6.4109 6.4233 6.4702 6.6083 6.6863 6.7054 6.7760 7.0090 7.0343 7.0665 7.0708 8.7588 8.8097 9.4021 9.4285 9.6200 9.6833 9.9402 9.9943 10.5891 10.6576 10.7928 10.9309 11.1929 11.2420 11.5615 11.6475 12.0324 12.1040 12.3288 12.4729 12.6263 12.7018 12.7507 12.8785 13.0488 13.1512 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4453 0.0630 ( 10060 PWs) bands (ev): -13.9886 -13.9886 -13.9810 -13.9809 -11.9834 -11.9826 -11.9464 -11.9459 -11.6334 -11.6296 -11.6294 -11.6261 -11.5027 -11.5027 -11.4783 -11.4782 -4.6605 -4.6578 -4.6490 -4.6421 -4.6055 -4.5960 -4.5870 -4.5782 -4.5617 -4.5600 -4.5571 -4.5508 -4.5301 -4.5265 -4.5264 -4.5194 -2.8697 -2.8657 -2.8314 -2.8123 -2.5091 -2.5039 -2.4939 -2.4936 -2.4490 -2.4484 -2.4394 -2.4378 -2.4232 -2.4153 -2.4064 -2.4061 -2.3875 -2.3731 -2.3723 -2.3633 -2.3603 -2.3512 -2.3502 -2.3367 -2.0882 -2.0360 -2.0213 -1.9983 0.1880 0.2092 0.2451 0.2712 0.6148 0.6230 0.7086 0.7177 0.8320 0.8648 0.9236 0.9715 1.4507 1.4513 1.8250 1.8364 2.1646 2.1682 2.2811 2.2876 2.7432 2.7500 2.8022 2.8062 3.0441 3.0680 3.0826 3.0956 3.4198 3.4266 3.5286 3.5319 3.8924 3.8926 3.9895 3.9979 4.3012 4.3130 4.3597 4.3791 4.5116 4.5171 4.6457 4.6716 4.8619 4.8871 4.8916 4.9125 5.3422 5.3652 5.5443 5.5617 6.0537 6.0880 6.0978 6.1116 6.2365 6.2703 6.2940 6.3133 6.4140 6.4441 6.4447 6.5110 6.6161 6.6781 6.6806 6.7388 7.0130 7.0351 7.0460 7.0602 9.1295 9.1858 9.2521 9.3177 9.6077 9.7569 9.8329 9.9122 10.2056 10.2111 10.5797 10.6867 10.9459 11.0207 11.4688 11.4786 12.2220 12.2314 12.2990 12.3463 12.9948 13.1308 13.1477 13.2346 13.3443 13.4011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4453 0.2717 ( 10050 PWs) bands (ev): -13.9907 -13.9907 -13.9785 -13.9785 -11.9788 -11.9777 -11.9480 -11.9472 -11.6363 -11.6339 -11.6326 -11.6292 -11.4966 -11.4955 -11.4834 -11.4825 -4.6596 -4.6569 -4.6484 -4.6412 -4.6041 -4.5970 -4.5903 -4.5849 -4.5661 -4.5595 -4.5527 -4.5488 -4.5305 -4.5264 -4.5235 -4.5158 -2.8796 -2.8565 -2.8344 -2.7893 -2.5127 -2.5023 -2.4960 -2.4889 -2.4540 -2.4487 -2.4350 -2.4237 -2.4172 -2.4107 -2.4038 -2.3951 -2.3911 -2.3829 -2.3703 -2.3632 -2.3601 -2.3467 -2.3412 -2.3356 -2.0981 -2.0459 -2.0210 -1.9831 0.2446 0.2700 0.2862 0.3070 0.4889 0.5273 0.6674 0.7117 0.8605 0.8858 0.9436 0.9667 1.5162 1.5385 1.7156 1.7235 1.9448 1.9521 2.1115 2.1261 2.8457 2.8502 2.9027 2.9065 3.1053 3.1130 3.2033 3.2162 3.3460 3.3504 3.4919 3.4988 3.8695 3.8803 3.9833 3.9931 4.2858 4.2928 4.4120 4.4190 4.4596 4.4642 4.6438 4.6556 5.0495 5.0785 5.1426 5.1587 5.4001 5.4183 5.5344 5.5455 6.0359 6.0832 6.0913 6.1098 6.2445 6.2743 6.2900 6.3108 6.3853 6.4173 6.4339 6.4941 6.6256 6.6776 6.6979 6.7485 7.0231 7.0427 7.0553 7.0683 8.6582 8.6734 8.9906 9.0254 9.5265 9.6232 9.7223 9.8241 10.3538 10.5086 10.7118 10.8087 11.4307 11.5069 11.7877 11.8867 12.1995 12.2751 12.3410 12.4729 12.6602 12.7216 12.9618 13.1066 13.1903 13.2817 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2841 ev ! total energy = -1011.30771997 Ry Harris-Foulkes estimate = -1011.30771997 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -344.51328130 Ry hartree contribution = 278.98533734 Ry xc contribution = -300.95707692 Ry ewald contribution = -644.82269909 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 53 iterations Writing output data file Tl2CuAsO4.save init_run : 15.67s CPU 8.96s WALL ( 1 calls) electrons : 1583.06s CPU 1125.58s WALL ( 1 calls) Called by init_run: wfcinit : 13.63s CPU 7.69s WALL ( 1 calls) potinit : 0.30s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 1265.94s CPU 956.43s WALL ( 53 calls) sum_band : 290.45s CPU 154.18s WALL ( 53 calls) v_of_rho : 1.33s CPU 0.68s WALL ( 54 calls) v_h : 0.10s CPU 0.05s WALL ( 54 calls) v_xc : 1.24s CPU 0.63s WALL ( 54 calls) newd : 22.92s CPU 12.98s WALL ( 54 calls) mix_rho : 1.69s CPU 0.88s WALL ( 53 calls) Called by c_bands: init_us_2 : 2.07s CPU 1.16s WALL ( 2247 calls) cegterg : 1236.82s CPU 940.94s WALL ( 1113 calls) Called by sum_band: sum_band:bec : 32.54s CPU 16.53s WALL ( 1113 calls) addusdens : 9.06s CPU 6.06s WALL ( 53 calls) Called by *egterg: h_psi : 770.72s CPU 528.80s WALL ( 3963 calls) s_psi : 57.39s CPU 41.77s WALL ( 3963 calls) g_psi : 0.51s CPU 0.45s WALL ( 2829 calls) cdiaghg : 307.04s CPU 284.96s WALL ( 3942 calls) cegterg:over : 35.68s CPU 35.74s WALL ( 2829 calls) cegterg:upda : 24.66s CPU 19.62s WALL ( 2829 calls) cegterg:last : 8.92s CPU 8.82s WALL ( 1118 calls) cdiaghg:chol : 9.84s CPU 9.02s WALL ( 3942 calls) cdiaghg:inve : 8.01s CPU 7.43s WALL ( 3942 calls) cdiaghg:para : 19.10s CPU 17.88s WALL ( 7884 calls) Called by h_psi: h_psi:vloc : 657.02s CPU 449.91s WALL ( 3963 calls) h_psi:vnl : 112.65s CPU 78.10s WALL ( 3963 calls) add_vuspsi : 58.40s CPU 39.82s WALL ( 3963 calls) General routines calbec : 89.38s CPU 56.31s WALL ( 5076 calls) fft : 5.15s CPU 2.69s WALL ( 1658 calls) ffts : 0.49s CPU 0.27s WALL ( 428 calls) fftw : 835.95s CPU 542.12s WALL ( 2030576 calls) interpolate : 1.47s CPU 0.77s WALL ( 428 calls) Parallel routines fft_scatter : 665.50s CPU 440.92s WALL ( 2032662 calls) PWSCF : 26m54.87s CPU 19m12.88s WALL This run was terminated on: 17:24:34 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=