Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:11:14 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Zn.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 26 7 2348 1031 163 Max 46 27 8 2352 1043 169 Sum 1633 943 283 84573 37399 6007 bravais-lattice index = 14 lattice parameter (alat) = 6.1263 a.u. unit-cell volume = 858.4642 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 6.126272 celldm(2)= 1.680279 celldm(3)= 2.360315 celldm(4)= 0.337245 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 1.680279 0.000000 ) a(3) = ( 0.000000 0.796004 2.222041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.595139 -0.213197 ) b(3) = ( 0.000000 0.000000 0.450037 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [1,0,0] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1500123), wk = 0.0238095 k( 3) = ( 0.0000000 0.1487849 -0.0532994), wk = 0.0238095 k( 4) = ( 0.0000000 0.1487849 0.0967129), wk = 0.0238095 k( 5) = ( 0.0000000 0.1487849 -0.2033116), wk = 0.0238095 k( 6) = ( 0.0000000 -0.2975697 0.1065987), wk = 0.0119048 k( 7) = ( 0.0000000 -0.2975697 0.2566110), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 -0.0000000 0.1500123), wk = 0.0476190 k( 10) = ( 0.1428571 0.1487849 -0.0532994), wk = 0.0476190 k( 11) = ( 0.1428571 0.1487849 0.0967129), wk = 0.0476190 k( 12) = ( 0.1428571 0.1487849 -0.2033116), wk = 0.0476190 k( 13) = ( 0.1428571 -0.2975697 0.1065987), wk = 0.0238095 k( 14) = ( 0.1428571 -0.2975697 0.2566110), wk = 0.0476190 k( 15) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 -0.0000000 0.1500123), wk = 0.0476190 k( 17) = ( 0.2857143 0.1487849 -0.0532994), wk = 0.0476190 k( 18) = ( 0.2857143 0.1487849 0.0967129), wk = 0.0476190 k( 19) = ( 0.2857143 0.1487849 -0.2033116), wk = 0.0476190 k( 20) = ( 0.2857143 -0.2975697 0.1065987), wk = 0.0238095 k( 21) = ( 0.2857143 -0.2975697 0.2566110), wk = 0.0476190 k( 22) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 23) = ( 0.4285714 -0.0000000 0.1500123), wk = 0.0476190 k( 24) = ( 0.4285714 0.1487849 -0.0532994), wk = 0.0476190 k( 25) = ( 0.4285714 0.1487849 0.0967129), wk = 0.0476190 k( 26) = ( 0.4285714 0.1487849 -0.2033116), wk = 0.0476190 k( 27) = ( 0.4285714 -0.2975697 0.1065987), wk = 0.0238095 k( 28) = ( 0.4285714 -0.2975697 0.2566110), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 11) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 12) = ( 0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 13) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0238095 k( 16) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 18) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 19) = ( 0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 20) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 21) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 22) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 23) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 24) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 25) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 26) = ( 0.4285714 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 28) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 84573 G-vectors FFT dimensions: ( 36, 60, 90) Smooth grid: 37399 G-vectors FFT dimensions: ( 27, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 272, 94) NL pseudopotentials 0.53 Mb ( 136, 254) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2349) G-vector shells 0.02 Mb ( 2302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 272, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.73 Mb ( 254, 2, 94) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.98521, renormalised to 78.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 14.2 secs total energy = -648.97345674 Ry Harris-Foulkes estimate = -650.82395337 Ry estimated scf accuracy < 2.55017078 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.4 total cpu time spent up to now is 25.7 secs total energy = -649.69791957 Ry Harris-Foulkes estimate = -651.15794910 Ry estimated scf accuracy < 3.15308036 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.1 total cpu time spent up to now is 32.7 secs total energy = -649.93279004 Ry Harris-Foulkes estimate = -650.04066680 Ry estimated scf accuracy < 0.31328293 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.7 total cpu time spent up to now is 45.2 secs total energy = -650.30987716 Ry Harris-Foulkes estimate = -650.36803489 Ry estimated scf accuracy < 0.18187640 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 51.3 secs total energy = -650.30607834 Ry Harris-Foulkes estimate = -650.31794251 Ry estimated scf accuracy < 0.05576487 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-05, avg # of iterations = 3.0 total cpu time spent up to now is 60.6 secs total energy = -650.31844484 Ry Harris-Foulkes estimate = -650.31952132 Ry estimated scf accuracy < 0.00385216 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 3.9 total cpu time spent up to now is 68.5 secs total energy = -650.31827867 Ry Harris-Foulkes estimate = -650.31868840 Ry estimated scf accuracy < 0.00137685 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 4.1 total cpu time spent up to now is 78.2 secs total energy = -650.31856258 Ry Harris-Foulkes estimate = -650.31857424 Ry estimated scf accuracy < 0.00007487 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-08, avg # of iterations = 2.6 total cpu time spent up to now is 85.7 secs total energy = -650.31856271 Ry Harris-Foulkes estimate = -650.31857174 Ry estimated scf accuracy < 0.00004656 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-08, avg # of iterations = 2.7 total cpu time spent up to now is 93.4 secs total energy = -650.31856162 Ry Harris-Foulkes estimate = -650.31856761 Ry estimated scf accuracy < 0.00002208 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.6 total cpu time spent up to now is 100.8 secs total energy = -650.31856218 Ry Harris-Foulkes estimate = -650.31856383 Ry estimated scf accuracy < 0.00000628 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 2.9 total cpu time spent up to now is 109.3 secs total energy = -650.31856312 Ry Harris-Foulkes estimate = -650.31856341 Ry estimated scf accuracy < 0.00000078 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.9 total cpu time spent up to now is 118.2 secs total energy = -650.31856331 Ry Harris-Foulkes estimate = -650.31856332 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 3.7 total cpu time spent up to now is 130.4 secs total energy = -650.31856334 Ry Harris-Foulkes estimate = -650.31856335 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 1.1 total cpu time spent up to now is 137.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4659 PWs) bands (ev): -12.3497 -12.3497 -11.5404 -11.5404 -11.3819 -11.3819 -10.9353 -10.9353 -10.5172 -10.5172 -10.3444 -10.3444 0.0112 0.0112 0.3524 0.3524 0.5172 0.5172 0.6250 0.6250 0.6705 0.6705 0.8874 0.8874 0.9590 0.9590 1.1373 1.1373 1.2259 1.2259 1.3242 1.3242 1.3981 1.3981 1.6055 1.6055 1.6715 1.6715 1.7240 1.7240 1.8132 1.8132 1.9870 1.9870 2.1422 2.1422 2.2256 2.2256 2.4519 2.4519 2.6746 2.6746 3.0036 3.0036 3.4533 3.4533 3.6613 3.6613 4.1431 4.1431 4.3955 4.3955 4.5634 4.5634 4.8158 4.8158 5.1184 5.1184 5.1294 5.1294 5.7189 5.7189 5.7636 5.7636 5.9332 5.9332 6.1998 6.1998 7.9944 7.9944 11.1747 11.1747 12.2685 12.2685 12.8663 12.8663 13.3693 13.3693 13.8209 13.8209 14.8724 14.8724 15.7744 15.7744 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 0.0000 0.0000 0.0000 0.0000 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 0.1500 ( 4669 PWs) bands (ev): -12.2887 -12.2886 -11.7397 -11.7396 -11.2882 -11.2877 -10.8887 -10.8879 -10.5030 -10.5029 -10.3575 -10.3569 -0.0277 -0.0225 0.3918 0.4007 0.5077 0.5579 0.5956 0.6506 0.6818 0.7257 0.8753 0.8842 0.9276 0.9646 1.0484 1.0648 1.1677 1.1897 1.2947 1.3339 1.4859 1.5243 1.5961 1.6019 1.6404 1.6417 1.7121 1.7135 1.7872 1.8254 1.9384 2.0290 2.1401 2.1443 2.2569 2.2641 2.2996 2.3028 2.5782 2.6025 3.2507 3.2681 3.5803 3.5810 3.6705 3.6762 4.2062 4.2209 4.5268 4.5269 4.5498 4.5621 4.8756 4.8826 5.0023 5.0077 5.1098 5.1206 5.3424 5.3499 5.6813 5.6964 5.7303 5.7348 6.2383 6.2384 8.8150 8.8162 10.2538 10.2559 12.7700 12.7778 13.0606 13.0680 13.3709 13.3746 14.1118 14.1120 14.5135 14.5209 15.1511 15.1583 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 0.0000 0.0000 0.0000 0.0000 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 0.1488-0.0533 ( 4678 PWs) bands (ev): -12.2798 -12.2796 -11.5589 -11.5587 -11.4384 -11.4384 -10.9349 -10.9345 -10.5260 -10.5258 -10.3465 -10.3463 0.0207 0.0318 0.3013 0.3046 0.4208 0.4241 0.6025 0.6053 0.6453 0.6699 0.8731 0.8862 0.9428 0.9719 1.1010 1.1319 1.1987 1.2060 1.2816 1.2928 1.3411 1.4061 1.5639 1.5979 1.6365 1.6858 1.7064 1.7472 1.9573 1.9670 2.0707 2.0981 2.3014 2.3133 2.3231 2.3388 2.4473 2.4593 2.6123 2.6274 3.0067 3.0382 3.5809 3.5844 3.6265 3.6274 4.1859 4.2025 4.4123 4.4132 4.5031 4.5045 4.7810 4.7907 5.0415 5.0484 5.1038 5.1054 5.5031 5.5048 5.5895 5.5917 5.8107 5.8110 6.2306 6.2309 8.9066 8.9078 11.0807 11.0889 11.9327 11.9341 12.6630 12.6635 13.3340 13.3353 14.1013 14.1084 14.5851 14.5853 15.6536 15.6573 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 0.0000 0.0000 0.0000 0.0000 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 0.1488 0.0967 ( 4694 PWs) bands (ev): -12.2525 -12.2524 -11.6674 -11.6669 -11.3673 -11.3666 -10.9415 -10.9411 -10.4877 -10.4873 -10.3671 -10.3662 -0.0012 0.0039 0.3709 0.3743 0.4883 0.5258 0.5656 0.5723 0.6313 0.6330 0.7752 0.8720 0.9143 0.9238 1.0936 1.1072 1.2052 1.2072 1.2551 1.3181 1.3490 1.3722 1.5877 1.6006 1.6497 1.6702 1.7035 1.7218 1.8959 1.9159 2.0670 2.0741 2.1527 2.1760 2.3307 2.3335 2.5176 2.5219 2.6692 2.6718 3.2996 3.3113 3.6227 3.6240 3.6276 3.6572 4.1472 4.1509 4.4718 4.4796 4.5306 4.5366 4.6695 4.6792 4.9059 4.9109 5.0934 5.1006 5.4792 5.4797 5.6440 5.6462 5.7480 5.7498 6.2052 6.2053 9.0299 9.0304 10.9355 10.9420 12.2078 12.2148 12.8632 12.8645 13.1202 13.1309 13.8205 13.8216 14.6430 14.6528 15.7501 15.7604 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 0.0000 0.0000 0.0000 0.0000 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 0.1488-0.2033 ( 4672 PWs) bands (ev): -12.2169 -12.2165 -11.7455 -11.7453 -11.3599 -11.3598 -10.8958 -10.8954 -10.4936 -10.4933 -10.3693 -10.3689 -0.0241 -0.0048 0.3601 0.3624 0.4188 0.4332 0.5927 0.6148 0.6912 0.7739 0.8388 0.8532 0.9023 0.9243 1.0566 1.0650 1.1735 1.2131 1.2564 1.2941 1.3601 1.3894 1.5573 1.6197 1.6216 1.6398 1.7029 1.7218 1.8502 1.8635 2.0778 2.0847 2.2353 2.2445 2.3454 2.3609 2.5466 2.5498 2.6755 2.6935 3.4026 3.4310 3.5776 3.5782 3.6974 3.7070 3.8752 3.8836 4.2627 4.2684 4.5942 4.6021 4.8392 4.8584 4.9939 4.9991 5.1820 5.1838 5.3670 5.3748 5.6087 5.6127 5.6556 5.6628 6.2522 6.2530 9.6428 9.6456 10.1899 10.1936 12.0217 12.0237 12.7483 12.7512 13.7238 13.7347 14.2970 14.3001 14.6237 14.6297 15.0731 15.0763 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2976 0.1066 ( 4690 PWs) bands (ev): -12.1934 -12.1934 -11.5527 -11.5527 -11.5444 -11.5444 -10.9266 -10.9266 -10.5279 -10.5279 -10.3539 -10.3539 0.0382 0.0382 0.2601 0.2601 0.3328 0.3328 0.5891 0.5891 0.6344 0.6344 0.8642 0.8642 0.9148 0.9148 1.0921 1.0921 1.1912 1.1912 1.2224 1.2224 1.5178 1.5178 1.5562 1.5562 1.6428 1.6428 1.6970 1.6970 2.0787 2.0787 2.1409 2.1409 2.3922 2.3922 2.4228 2.4228 2.4955 2.4955 2.7825 2.7825 3.1616 3.1616 3.5725 3.5725 3.5953 3.5953 3.9081 3.9081 4.1868 4.1868 4.6000 4.6000 4.6955 4.6955 5.1563 5.1563 5.3097 5.3097 5.3798 5.3798 5.3957 5.3957 5.7272 5.7272 6.2589 6.2589 10.1429 10.1429 10.8889 10.8889 11.0370 11.0370 12.4708 12.4708 13.4600 13.4600 14.3450 14.3450 14.8168 14.8168 15.6082 15.6082 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2976 0.2566 ( 4685 PWs) bands (ev): -12.1695 -12.1693 -11.6892 -11.6888 -11.4270 -11.4267 -10.9528 -10.9526 -10.4849 -10.4842 -10.3753 -10.3745 0.0210 0.0310 0.3330 0.3342 0.3784 0.3867 0.5543 0.5563 0.6098 0.6311 0.8072 0.8300 0.9093 0.9155 1.0309 1.0350 1.1594 1.1713 1.2305 1.2371 1.4852 1.5259 1.5837 1.5862 1.6587 1.6600 1.6962 1.7307 1.9481 1.9816 2.0760 2.0788 2.3134 2.3211 2.4089 2.4133 2.6414 2.6701 2.7951 2.8040 3.2394 3.2431 3.5462 3.5621 3.6152 3.6152 3.9987 4.0057 4.4675 4.4706 4.5207 4.5240 4.6752 4.6913 5.1042 5.1155 5.1678 5.1682 5.3125 5.3157 5.4751 5.4760 5.5943 5.5999 6.2205 6.2208 10.1118 10.1130 10.8215 10.8223 11.5327 11.5346 12.4617 12.4703 13.1339 13.1437 14.0815 14.0915 14.6363 14.6383 15.9466 15.9478 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 4685 PWs) bands (ev): -12.2392 -12.2391 -11.4967 -11.4947 -11.3428 -11.3413 -10.8956 -10.8951 -10.5110 -10.5103 -10.3522 -10.3517 0.1103 0.1353 0.3683 0.4123 0.4940 0.5731 0.5895 0.6451 0.6804 0.6958 0.8410 0.8727 0.9384 1.0445 1.0933 1.1284 1.2079 1.2804 1.3236 1.3592 1.4120 1.4619 1.5287 1.5841 1.6249 1.6439 1.7244 1.7460 1.8207 1.8366 1.8959 1.9792 1.9922 1.9998 2.1182 2.2032 2.4356 2.4551 2.6236 2.6511 3.1090 3.1605 3.2686 3.2802 3.6872 3.7118 3.7650 3.7837 4.1650 4.1929 4.5593 4.5794 4.5835 4.5899 4.8637 4.8731 5.2030 5.2055 5.3565 5.3850 5.6477 5.6604 5.8359 5.8369 5.9471 5.9512 8.8016 8.8034 11.5762 11.5811 12.5458 12.5483 13.2211 13.2297 13.8321 13.8379 13.9682 13.9700 15.1434 15.1472 15.5935 15.5983 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1500 ( 4678 PWs) bands (ev): -12.1812 -12.1809 -11.6743 -11.6737 -11.2616 -11.2599 -10.8545 -10.8531 -10.5141 -10.5137 -10.3484 -10.3478 0.0752 0.1021 0.4361 0.4590 0.5271 0.5679 0.6301 0.6737 0.6969 0.7503 0.8496 0.8737 0.9426 1.0256 1.0423 1.1030 1.1736 1.2124 1.2763 1.3138 1.3947 1.4399 1.5459 1.5874 1.6294 1.6745 1.7129 1.7207 1.8012 1.8347 1.8979 1.9663 2.0374 2.0732 2.1610 2.2014 2.3001 2.3089 2.5216 2.5333 3.1030 3.1283 3.3480 3.3730 3.8231 3.8314 4.0033 4.0128 4.2869 4.3050 4.4692 4.4818 4.6539 4.6751 4.8727 4.8804 4.9297 4.9470 5.2689 5.2887 5.5542 5.5729 5.7374 5.7420 6.0606 6.0644 9.3544 9.3573 10.6533 10.6578 13.0932 13.0969 13.4027 13.4107 13.8452 13.8511 14.1986 14.2052 14.7246 14.7276 15.2534 15.2636 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1488-0.0533 ( 4664 PWs) bands (ev): -12.1723 -12.1721 -11.5116 -11.5099 -11.3983 -11.3972 -10.8952 -10.8945 -10.5164 -10.5159 -10.3546 -10.3541 0.0907 0.1099 0.3085 0.3516 0.4435 0.4975 0.5784 0.6106 0.6429 0.6792 0.8434 0.8682 0.9393 1.0122 1.0478 1.0759 1.1698 1.2395 1.2529 1.2813 1.3670 1.4294 1.5215 1.5553 1.6235 1.6463 1.7230 1.7892 1.9375 1.9611 2.0341 2.0595 2.0832 2.1427 2.3152 2.3534 2.4288 2.4790 2.5760 2.6254 2.9742 3.0140 3.4434 3.4729 3.7162 3.7294 4.0356 4.0429 4.3008 4.3183 4.3396 4.3633 4.5408 4.5641 4.8543 4.8677 5.0400 5.0498 5.3219 5.3342 5.5085 5.5202 5.7082 5.7184 6.0526 6.0556 9.4782 9.4789 11.4791 11.4880 12.2610 12.2638 12.8819 12.8851 13.6653 13.6665 14.2813 14.2909 14.9015 14.9035 15.5801 15.5856 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1488 0.0967 ( 4673 PWs) bands (ev): -12.1460 -12.1458 -11.6101 -11.6093 -11.3339 -11.3324 -10.9006 -10.8998 -10.4946 -10.4939 -10.3618 -10.3608 0.0548 0.0834 0.4016 0.4155 0.4929 0.5127 0.5458 0.6049 0.6605 0.7050 0.7627 0.8221 0.9150 0.9930 1.0644 1.0956 1.1617 1.2052 1.2435 1.2999 1.3874 1.4330 1.5073 1.5227 1.6108 1.6702 1.6879 1.7504 1.9044 1.9537 1.9896 2.0366 2.1023 2.1300 2.2067 2.2472 2.4708 2.4901 2.7341 2.7432 3.0771 3.1058 3.5619 3.5721 3.6949 3.7100 3.9089 3.9164 4.0669 4.0788 4.5663 4.5785 4.6812 4.6905 4.7906 4.8034 4.9545 4.9634 5.2449 5.2598 5.6232 5.6361 5.7016 5.7140 6.0074 6.0152 9.5638 9.5647 11.2826 11.2887 12.5259 12.5323 13.1280 13.1353 13.4580 13.4609 13.9538 13.9571 15.0085 15.0157 15.6940 15.7095 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1488-0.2033 ( 4677 PWs) bands (ev): -12.1122 -12.1118 -11.6807 -11.6801 -11.3273 -11.3259 -10.8621 -10.8608 -10.5054 -10.5051 -10.3577 -10.3573 0.0459 0.0727 0.3673 0.4030 0.4856 0.5009 0.5904 0.6410 0.7069 0.7696 0.8359 0.8726 0.8870 0.9513 1.0194 1.0867 1.1349 1.1768 1.2492 1.2578 1.3703 1.4253 1.4665 1.4981 1.6232 1.6538 1.7256 1.7555 1.8257 1.8391 2.0140 2.0709 2.1130 2.1544 2.2446 2.2778 2.4718 2.5041 2.7039 2.7256 3.1707 3.1958 3.4308 3.4526 3.8047 3.8197 3.9538 3.9809 4.1964 4.2136 4.3529 4.3705 4.5883 4.6086 4.7788 4.7803 5.0610 5.0742 5.2653 5.2719 5.5072 5.5238 5.6971 5.7034 6.0816 6.0847 10.0477 10.0506 10.5824 10.5868 12.4144 12.4179 13.0263 13.0311 13.9602 13.9754 14.5710 14.5808 14.7880 14.7901 15.1768 15.1835 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2976 0.1066 ( 4678 PWs) bands (ev): -12.0894 -12.0892 -11.5066 -11.5050 -11.4962 -11.4957 -10.8886 -10.8879 -10.5188 -10.5186 -10.3594 -10.3591 0.0728 0.0845 0.2564 0.3077 0.3704 0.4073 0.5538 0.6123 0.6302 0.6606 0.8102 0.8424 0.9342 0.9533 0.9909 1.0323 1.1405 1.2098 1.2313 1.2456 1.3760 1.4530 1.5511 1.5877 1.5993 1.6351 1.7107 1.7545 1.9823 2.0243 2.1002 2.1445 2.2158 2.2543 2.3610 2.3913 2.4677 2.4749 2.7783 2.7892 3.0753 3.0850 3.4987 3.5106 3.7902 3.7961 3.9886 3.9978 4.2335 4.2550 4.2850 4.3100 4.5935 4.6185 4.6922 4.7099 5.0246 5.0301 5.3087 5.3260 5.4249 5.4287 5.6659 5.6763 6.1151 6.1170 10.5643 10.5656 11.2313 11.2327 11.4688 11.4749 12.5885 12.5929 13.7623 13.7646 14.5390 14.5466 15.0307 15.0311 15.5485 15.5597 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2976 0.2566 ( 4677 PWs) bands (ev): -12.0658 -12.0655 -11.6325 -11.6320 -11.3892 -11.3878 -10.9110 -10.9103 -10.4907 -10.4900 -10.3692 -10.3683 0.0439 0.0738 0.3424 0.3505 0.4176 0.4582 0.5083 0.5382 0.6507 0.6884 0.7722 0.8193 0.8910 0.9607 1.0018 1.0293 1.1208 1.1571 1.1855 1.2192 1.3896 1.4834 1.5827 1.5989 1.6238 1.6498 1.7451 1.7739 1.8776 1.9591 2.0693 2.1071 2.1929 2.2217 2.3191 2.3313 2.5644 2.5969 2.8196 2.8283 3.1441 3.1803 3.4393 3.4623 3.7439 3.7711 3.8409 3.8523 4.2599 4.2666 4.5013 4.5143 4.6629 4.6732 4.7643 4.7870 4.9702 4.9824 5.2383 5.2520 5.4085 5.4148 5.6608 5.6681 6.0351 6.0388 10.5413 10.5426 11.1762 11.1805 11.8191 11.8231 12.6890 12.6988 13.3594 13.3701 14.2705 14.2831 15.0185 15.0221 15.7617 15.7659 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 4663 PWs) bands (ev): -11.9437 -11.9434 -11.3975 -11.3944 -11.2569 -11.2543 -10.8130 -10.8128 -10.5606 -10.5591 -10.3320 -10.3316 0.2271 0.2818 0.3454 0.3730 0.4814 0.5277 0.5775 0.6300 0.7196 0.7284 0.8444 0.9248 0.9780 1.0146 1.0590 1.0962 1.1403 1.1869 1.2788 1.3581 1.4527 1.4838 1.5518 1.5835 1.6238 1.6637 1.6832 1.7339 1.8020 1.8264 1.9078 1.9519 1.9630 2.0210 2.0968 2.1496 2.2954 2.3674 2.7184 2.7624 2.7712 2.7850 3.2326 3.2517 3.3364 3.3749 3.5182 3.5701 3.9293 3.9546 4.2225 4.2405 4.3358 4.3410 4.5677 4.5788 4.9105 4.9376 5.2417 5.2515 5.2635 5.2753 5.5529 5.5735 5.6911 5.7018 10.2316 10.2348 12.3452 12.3497 13.0312 13.0388 13.7082 13.7165 14.2031 14.2185 14.5057 14.5158 14.9507 14.9615 15.3761 15.3810 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1500 ( 4658 PWs) bands (ev): -11.8956 -11.8951 -11.5142 -11.5133 -11.2117 -11.2093 -10.7856 -10.7843 -10.5786 -10.5775 -10.3167 -10.3162 0.1861 0.2410 0.3668 0.3824 0.6165 0.6659 0.6947 0.7183 0.7587 0.7979 0.8469 0.8939 0.9274 0.9803 1.0509 1.0610 1.1220 1.1835 1.2892 1.3338 1.3948 1.4286 1.4775 1.4948 1.5546 1.6091 1.6756 1.7316 1.7880 1.8424 1.8791 1.9294 2.0077 2.0531 2.1722 2.2070 2.3019 2.3487 2.5050 2.5204 2.7517 2.8037 3.0442 3.0662 3.3488 3.3598 3.7703 3.8073 4.0398 4.0637 4.1160 4.1385 4.5633 4.5703 4.6554 4.6650 4.7160 4.7325 5.1590 5.1773 5.2614 5.2759 5.5828 5.5899 5.8012 5.8063 10.4999 10.5038 11.4884 11.4932 13.4834 13.4904 13.8618 13.8773 14.2744 14.2876 14.5260 14.5322 14.9841 14.9981 15.3190 15.3338 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1488-0.0533 ( 4670 PWs) bands (ev): -11.8873 -11.8872 -11.4042 -11.4015 -11.3051 -11.3035 -10.8121 -10.8115 -10.5567 -10.5558 -10.3398 -10.3395 0.1635 0.1753 0.2202 0.2723 0.4505 0.4822 0.5244 0.5752 0.7074 0.7369 0.7965 0.8817 0.9528 0.9853 1.0530 1.0918 1.1171 1.1287 1.2117 1.2666 1.3558 1.3806 1.4873 1.5391 1.6346 1.6737 1.7378 1.8074 1.8532 1.8956 1.9519 1.9705 2.0190 2.0701 2.2622 2.3058 2.4877 2.5479 2.6465 2.6738 2.8526 2.8906 3.1955 3.2240 3.5089 3.5340 3.7274 3.7584 4.0432 4.0614 4.1693 4.1800 4.2731 4.2822 4.7226 4.7502 4.7876 4.8030 5.1555 5.1594 5.3089 5.3173 5.4346 5.4389 5.8012 5.8059 10.6158 10.6165 12.1669 12.1742 12.8358 12.8395 13.2557 13.2633 13.9352 13.9434 14.4640 14.4717 14.9144 14.9277 15.3564 15.3746 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1488 0.0967 ( 4666 PWs) bands (ev): -11.8647 -11.8645 -11.4737 -11.4728 -11.2614 -11.2596 -10.8133 -10.8125 -10.5604 -10.5594 -10.3311 -10.3303 0.0946 0.1287 0.2550 0.2689 0.5033 0.5248 0.6105 0.6394 0.6882 0.7291 0.8000 0.8542 0.9618 0.9734 1.0421 1.0816 1.1384 1.1965 1.2702 1.3041 1.3532 1.3815 1.4972 1.5125 1.6589 1.6988 1.7468 1.8021 1.8272 1.8901 1.9085 1.9349 1.9748 2.0454 2.2322 2.3056 2.3598 2.4191 2.6675 2.6988 2.7876 2.8124 3.2839 3.3138 3.4327 3.4438 3.6978 3.7299 3.8755 3.8903 4.2509 4.2664 4.4708 4.4836 4.6710 4.6870 4.8127 4.8286 5.1233 5.1385 5.3723 5.3784 5.5566 5.5620 5.7553 5.7633 10.6629 10.6643 11.9273 11.9321 13.0019 13.0056 13.3595 13.3681 13.9388 13.9482 14.2350 14.2421 14.8979 14.9072 15.4635 15.4867 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1488-0.2033 ( 4666 PWs) bands (ev): -11.8370 -11.8366 -11.5206 -11.5201 -11.2594 -11.2576 -10.7919 -10.7904 -10.5703 -10.5697 -10.3248 -10.3244 0.1080 0.1330 0.2603 0.2837 0.5437 0.5760 0.6465 0.6637 0.7350 0.7727 0.8198 0.8482 0.9701 0.9725 1.0366 1.0529 1.0906 1.1312 1.1895 1.2465 1.2908 1.3525 1.4185 1.4632 1.6320 1.6987 1.7428 1.7970 1.8307 1.8745 1.9058 1.9448 2.0345 2.0583 2.1779 2.2186 2.5258 2.5538 2.6744 2.6854 2.8215 2.8433 3.1463 3.1532 3.4962 3.5260 3.7231 3.7357 4.0923 4.1126 4.2652 4.2864 4.3618 4.3804 4.5137 4.5247 4.8683 4.8764 5.1349 5.1433 5.2853 5.2907 5.5967 5.6023 5.8240 5.8298 10.9024 10.9051 11.3686 11.3734 12.9977 13.0011 13.5206 13.5273 14.0409 14.0544 14.5803 14.5894 14.9996 15.0203 15.2864 15.3119 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2976 0.1066 ( 4680 PWs) bands (ev): -11.8171 -11.8166 -11.4069 -11.4046 -11.3729 -11.3728 -10.8087 -10.8079 -10.5552 -10.5548 -10.3456 -10.3455 0.0649 0.0893 0.1582 0.2118 0.4099 0.4509 0.5186 0.5632 0.6000 0.6235 0.7709 0.8388 0.9019 1.0006 1.0077 1.0241 1.0621 1.0773 1.1811 1.2795 1.3054 1.3582 1.4682 1.5453 1.6968 1.7380 1.7800 1.8090 1.8583 1.9056 1.9719 2.0095 2.0596 2.1094 2.2403 2.2995 2.5986 2.6257 2.7673 2.8015 3.0362 3.0686 3.3687 3.3737 3.4751 3.4973 3.7768 3.7929 4.1405 4.1555 4.2797 4.2916 4.4043 4.4113 4.4952 4.5072 4.6864 4.7033 5.0802 5.0852 5.2822 5.2906 5.5101 5.5180 5.8776 5.8805 11.3546 11.3609 11.8777 11.8854 12.2092 12.2210 12.7658 12.7752 13.9717 13.9763 14.5336 14.5450 15.0081 15.0260 15.2919 15.2992 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2976 0.2566 ( 4675 PWs) bands (ev): -11.7953 -11.7947 -11.4953 -11.4949 -11.3030 -11.3012 -10.8197 -10.8189 -10.5540 -10.5534 -10.3395 -10.3387 0.0339 0.0620 0.1672 0.1827 0.4392 0.4708 0.5296 0.5500 0.6405 0.6886 0.7927 0.8177 0.9347 0.9745 0.9994 1.0153 1.1120 1.1603 1.1927 1.2560 1.3502 1.3829 1.4849 1.5173 1.6866 1.7372 1.7888 1.8399 1.8877 1.9151 1.9560 1.9775 2.0351 2.0695 2.1898 2.2680 2.5789 2.6034 2.6504 2.6693 2.9829 3.0321 3.3118 3.3276 3.4004 3.4186 3.8911 3.9057 4.1266 4.1403 4.2678 4.2809 4.3636 4.3729 4.5840 4.6088 4.8174 4.8301 5.1201 5.1300 5.2787 5.2828 5.5870 5.5897 5.7797 5.7850 11.4084 11.4125 11.7725 11.7785 12.3028 12.3109 12.9723 12.9803 13.6162 13.6231 14.4455 14.4607 15.0023 15.0106 15.3869 15.3972 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 4666 PWs) bands (ev): -11.5860 -11.5853 -11.3448 -11.3426 -11.2055 -11.2036 -10.8136 -10.8130 -10.6264 -10.6253 -10.2884 -10.2882 0.1764 0.1853 0.3106 0.3343 0.3445 0.3686 0.4778 0.5321 0.7425 0.7488 0.7949 0.8261 1.0178 1.0386 1.0835 1.0954 1.1883 1.2545 1.2832 1.3280 1.3956 1.4133 1.5465 1.6069 1.6240 1.6909 1.7523 1.8213 1.8272 1.9468 1.9661 2.0302 2.0611 2.0990 2.1551 2.2040 2.3363 2.3672 2.4372 2.4965 2.6341 2.7025 3.1675 3.1897 3.2571 3.2614 3.4113 3.4421 3.8363 3.8548 3.9726 3.9865 4.1662 4.1723 4.5557 4.5612 4.7142 4.7212 4.9559 4.9608 5.0981 5.1090 5.2533 5.2757 5.4638 5.4722 11.7255 11.7288 12.7690 12.7751 13.1911 13.2091 13.5378 13.5520 14.0051 14.0132 14.3390 14.3472 14.6547 14.6603 14.9743 14.9925 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1500 ( 4667 PWs) bands (ev): -11.5625 -11.5616 -11.3690 -11.3684 -11.2069 -11.2052 -10.8148 -10.8139 -10.6262 -10.6251 -10.2865 -10.2863 0.1473 0.1539 0.2206 0.2334 0.5027 0.5151 0.6242 0.6685 0.7716 0.8254 0.8672 0.8950 0.9991 1.0475 1.0880 1.1294 1.1731 1.2129 1.2773 1.3191 1.4471 1.4829 1.5162 1.5401 1.6113 1.6455 1.6761 1.7373 1.7949 1.8573 1.9195 1.9810 2.0381 2.0500 2.1217 2.1992 2.3069 2.3522 2.3761 2.4104 2.6454 2.6922 2.8914 2.9252 3.2738 3.2971 3.4752 3.4994 3.7180 3.7443 4.0533 4.0646 4.4352 4.4411 4.5098 4.5188 4.6506 4.6584 4.8793 4.8888 5.0045 5.0207 5.5150 5.5223 5.6131 5.6170 11.7808 11.7838 12.2568 12.2599 13.3939 13.4005 13.6928 13.7049 13.9318 13.9377 14.3251 14.3363 14.6382 14.6436 14.8915 14.9071 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1488-0.0533 ( 4671 PWs) bands (ev): -11.5569 -11.5565 -11.3392 -11.3373 -11.2230 -11.2219 -10.8116 -10.8110 -10.6290 -10.6282 -10.2988 -10.2986 0.0236 0.0322 0.1999 0.2129 0.2977 0.3317 0.4407 0.4735 0.6067 0.6613 0.8493 0.9040 0.9511 1.0261 1.0465 1.0698 1.1734 1.2252 1.2450 1.2738 1.4074 1.4270 1.5012 1.5508 1.6055 1.6460 1.7657 1.8027 1.8462 1.9362 1.9564 2.0167 2.0740 2.1123 2.2071 2.2288 2.3383 2.4040 2.6611 2.6877 2.7926 2.8117 3.1782 3.1948 3.5198 3.5430 3.6152 3.6308 3.8615 3.8706 3.9407 3.9548 4.0752 4.0822 4.6220 4.6447 4.7993 4.8052 4.9982 5.0021 5.1091 5.1193 5.1631 5.1787 5.6080 5.6121 11.8473 11.8481 12.5349 12.5381 12.9101 12.9127 13.3563 13.3674 13.5899 13.5984 14.1367 14.1381 14.5503 14.5617 14.9840 14.9895 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1488 0.0967 ( 4659 PWs) bands (ev): -11.5453 -11.5451 -11.3597 -11.3592 -11.2108 -11.2099 -10.8144 -10.8136 -10.6300 -10.6292 -10.2989 -10.2985 0.0082 0.0145 0.1294 0.1460 0.3670 0.4112 0.4883 0.5311 0.7209 0.7398 0.8853 0.9129 0.9985 1.0445 1.0730 1.1142 1.1605 1.2182 1.2565 1.2936 1.3323 1.3720 1.4599 1.5340 1.5971 1.6664 1.7496 1.8300 1.8542 1.8852 1.9146 1.9946 2.0691 2.0883 2.2233 2.2779 2.3474 2.3687 2.4835 2.5351 2.7248 2.7449 3.1240 3.1415 3.4056 3.4283 3.5611 3.5910 3.7615 3.7780 4.0054 4.0119 4.4569 4.4654 4.5892 4.6000 4.7265 4.7435 4.8233 4.8316 5.1236 5.1348 5.4977 5.5049 5.6143 5.6175 11.7998 11.8019 12.3484 12.3537 13.1404 13.1470 13.2750 13.2912 13.6194 13.6395 14.1053 14.1081 14.5313 14.5367 14.7930 14.7978 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1488-0.2033 ( 4671 PWs) bands (ev): -11.5346 -11.5341 -11.3632 -11.3630 -11.2219 -11.2209 -10.8132 -10.8123 -10.6296 -10.6288 -10.2970 -10.2967 0.0077 0.0234 0.1616 0.1719 0.3834 0.4037 0.5344 0.5612 0.7094 0.7364 0.8437 0.8698 0.9909 1.0099 1.0724 1.1204 1.1653 1.2026 1.2284 1.2671 1.3915 1.4307 1.4559 1.5124 1.5767 1.6515 1.7717 1.7802 1.8511 1.9004 1.9513 1.9941 2.0655 2.0966 2.2365 2.2598 2.3229 2.3595 2.4969 2.5315 2.7383 2.7638 3.0447 3.0606 3.2976 3.3180 3.6788 3.6843 3.8441 3.8681 3.9855 4.0083 4.3867 4.3976 4.5748 4.5846 4.7145 4.7204 4.9185 4.9311 5.0951 5.1051 5.4832 5.4878 5.6765 5.6798 11.7847 11.7907 12.0548 12.0632 13.0581 13.0620 13.6115 13.6207 13.8504 13.8617 14.0646 14.0684 14.4691 14.4749 14.8501 14.8595 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2976 0.1066 ( 4672 PWs) bands (ev): -11.5243 -11.5236 -11.3314 -11.3297 -11.2464 -11.2461 -10.8097 -10.8091 -10.6320 -10.6313 -10.3090 -10.3089 -0.1034 -0.0975 0.1783 0.1874 0.2174 0.2391 0.3619 0.3851 0.5221 0.5443 0.8375 0.8712 0.9445 0.9787 1.0458 1.1274 1.1753 1.1990 1.2355 1.2727 1.2978 1.3313 1.4624 1.5090 1.5882 1.6667 1.7880 1.8327 1.9166 1.9367 1.9854 2.0197 2.0823 2.1295 2.2269 2.2303 2.4640 2.4884 2.7042 2.7282 3.1056 3.1134 3.2788 3.3024 3.3427 3.3459 3.7048 3.7224 3.9461 3.9680 4.0290 4.0481 4.2829 4.2860 4.4868 4.4933 4.8152 4.8191 5.0089 5.0124 5.0969 5.1023 5.2948 5.2955 5.7217 5.7241 12.0778 12.0923 12.3788 12.3813 12.3926 12.4087 12.8624 12.8732 13.4650 13.4753 14.0363 14.0367 14.5794 14.5934 14.9214 14.9342 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2976 0.2566 ( 4646 PWs) bands (ev): -11.5138 -11.5130 -11.3591 -11.3586 -11.2249 -11.2243 -10.8126 -10.8120 -10.6333 -10.6328 -10.3098 -10.3095 -0.1009 -0.0961 0.0694 0.0844 0.2821 0.3069 0.4392 0.4491 0.5820 0.5891 0.8343 0.8499 1.0131 1.0517 1.0928 1.1133 1.1781 1.2105 1.2330 1.2914 1.3406 1.4015 1.4301 1.4940 1.5771 1.6511 1.7583 1.8156 1.8646 1.8909 1.9258 1.9816 2.0893 2.1093 2.2391 2.2697 2.4832 2.5069 2.5944 2.6203 2.7647 2.7969 3.2484 3.2682 3.3669 3.3744 3.7435 3.7588 3.9791 3.9931 4.2048 4.2156 4.3990 4.4063 4.5000 4.5096 4.6515 4.6553 4.8728 4.8786 5.2657 5.2678 5.4877 5.4910 5.6743 5.6762 12.0785 12.0840 12.3030 12.3093 12.5771 12.5828 12.8642 12.8700 13.3197 13.3286 14.0943 14.0953 14.5282 14.5342 14.7476 14.7511 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 0.0000 0.0000 0.0000 0.0000 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 7.1150 ev ! total energy = -650.31856334 Ry Harris-Foulkes estimate = -650.31856335 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -302.37667901 Ry hartree contribution = 227.41284433 Ry xc contribution = -192.41284167 Ry ewald contribution = -382.94188699 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Al2Zn3O6.save init_run : 7.06s CPU 3.77s WALL ( 1 calls) electrons : 241.76s CPU 131.13s WALL ( 1 calls) Called by init_run: wfcinit : 5.70s CPU 2.96s WALL ( 1 calls) potinit : 0.26s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 203.55s CPU 110.79s WALL ( 15 calls) sum_band : 32.24s CPU 17.22s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.25s CPU 0.13s WALL ( 16 calls) newd : 5.75s CPU 2.99s WALL ( 16 calls) mix_rho : 0.15s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.41s WALL ( 868 calls) cegterg : 196.39s CPU 107.07s WALL ( 420 calls) Called by sum_band: sum_band:bec : 8.91s CPU 4.52s WALL ( 420 calls) addusdens : 1.94s CPU 1.25s WALL ( 15 calls) Called by *egterg: h_psi : 105.52s CPU 56.94s WALL ( 1673 calls) s_psi : 14.26s CPU 7.30s WALL ( 1673 calls) g_psi : 0.21s CPU 0.10s WALL ( 1225 calls) cdiaghg : 57.41s CPU 32.35s WALL ( 1645 calls) cegterg:over : 9.42s CPU 5.02s WALL ( 1225 calls) cegterg:upda : 5.77s CPU 3.14s WALL ( 1225 calls) cegterg:last : 2.14s CPU 1.26s WALL ( 420 calls) cdiaghg:chol : 3.39s CPU 1.88s WALL ( 1645 calls) cdiaghg:inve : 2.18s CPU 1.27s WALL ( 1645 calls) cdiaghg:para : 4.03s CPU 2.27s WALL ( 3290 calls) Called by h_psi: h_psi:vloc : 75.46s CPU 41.31s WALL ( 1673 calls) h_psi:vnl : 29.65s CPU 15.41s WALL ( 1673 calls) add_vuspsi : 17.39s CPU 9.04s WALL ( 1673 calls) General routines calbec : 16.96s CPU 8.83s WALL ( 2093 calls) fft : 0.45s CPU 0.24s WALL ( 480 calls) ffts : 0.07s CPU 0.04s WALL ( 124 calls) fftw : 83.55s CPU 45.86s WALL ( 486688 calls) interpolate : 0.14s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 42.35s CPU 23.19s WALL ( 487292 calls) PWSCF : 4m13.49s CPU 2m21.46s WALL This run was terminated on: 5:13:35 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=