Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:10 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 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 22 22 6 858 839 130 Max 23 23 7 867 857 135 Sum 823 817 241 31095 30429 4795 bravais-lattice index = 14 lattice parameter (alat) = 6.0660 a.u. unit-cell volume = 315.5502 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.066020 celldm(2)= 1.000000 celldm(3)= 1.632399 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.632399 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.612595 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8161994 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8161994 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8161994 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8161994 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8161994 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8161994 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1225191), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2450382), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1225191), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2450382), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1225191), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2450382), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1225191), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2450382), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1225191), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2450382), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1225191), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2450382), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1225191), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2450382), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1225191), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2450382), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1225191), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2450382), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1225191), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2450382), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1225191), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2450382), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1225191), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2450382), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 31095 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 30429 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 234, 56) NL pseudopotentials 0.17 Mb ( 117, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 867) G-vector shells 0.00 Mb ( 422) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 234, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.16 Mb ( 96, 2, 56) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 45.99942, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 8.5 secs total energy = -626.00032372 Ry Harris-Foulkes estimate = -626.97048833 Ry estimated scf accuracy < 1.22237434 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.2 secs total energy = -624.96662464 Ry Harris-Foulkes estimate = -628.57781663 Ry estimated scf accuracy < 13.49725028 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.1 secs total energy = -626.70603964 Ry Harris-Foulkes estimate = -626.72986146 Ry estimated scf accuracy < 0.07983737 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.8 secs total energy = -626.71494194 Ry Harris-Foulkes estimate = -626.71774777 Ry estimated scf accuracy < 0.00723979 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 2.1 total cpu time spent up to now is 30.0 secs total energy = -626.71590794 Ry Harris-Foulkes estimate = -626.71604095 Ry estimated scf accuracy < 0.00033210 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 3.3 total cpu time spent up to now is 36.4 secs total energy = -626.71626590 Ry Harris-Foulkes estimate = -626.71638429 Ry estimated scf accuracy < 0.00037209 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 40.1 secs total energy = -626.71626860 Ry Harris-Foulkes estimate = -626.71629495 Ry estimated scf accuracy < 0.00009142 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.1 total cpu time spent up to now is 44.8 secs total energy = -626.71629279 Ry Harris-Foulkes estimate = -626.71629432 Ry estimated scf accuracy < 0.00000268 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 51.0 secs total energy = -626.71629370 Ry Harris-Foulkes estimate = -626.71629391 Ry estimated scf accuracy < 0.00000068 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.6 total cpu time spent up to now is 55.6 secs total energy = -626.71629375 Ry Harris-Foulkes estimate = -626.71629377 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 61.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -80.9622 -80.9622 -80.9603 -80.9603 -46.6561 -46.6561 -46.6465 -46.6465 -44.9383 -44.9383 -44.9340 -44.9340 -44.9100 -44.9100 -44.8910 -44.8910 -9.1012 -9.1012 -8.5236 -8.5236 4.1204 4.1204 5.2906 5.2906 5.2926 5.2926 5.3112 5.3112 5.5089 5.5089 5.5133 5.5133 9.5831 9.5831 9.5870 9.5870 9.9562 9.9562 10.1106 10.1106 10.1311 10.1311 11.4171 11.4171 11.4406 11.4406 11.5424 11.5424 12.1021 12.1021 12.3050 12.3050 12.3487 12.3487 16.8208 16.8208 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 0.0000 0.0000 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 0.1225 ( 3796 PWs) bands (ev): -80.9620 -80.9620 -80.9608 -80.9608 -46.6553 -46.6553 -46.6474 -46.6474 -44.9380 -44.9380 -44.9345 -44.9345 -44.9084 -44.9084 -44.8927 -44.8927 -9.0467 -9.0467 -8.5792 -8.5792 4.1669 4.1669 5.1120 5.1120 5.3050 5.3050 5.3071 5.3071 5.4806 5.4806 5.4848 5.4848 9.6450 9.6450 9.6451 9.6451 9.9950 9.9950 10.0787 10.0787 10.2915 10.2915 11.5105 11.5105 11.5158 11.5158 11.6014 11.6014 12.2180 12.2180 12.2525 12.2525 12.3268 12.3268 15.9102 15.9102 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 0.0000 0.0000 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 0.2450 ( 3820 PWs) bands (ev): -80.9632 -80.9632 -80.9612 -80.9612 -46.6529 -46.6529 -46.6503 -46.6503 -44.9370 -44.9370 -44.9359 -44.9359 -44.9034 -44.9034 -44.8979 -44.8979 -8.9033 -8.9033 -8.7246 -8.7246 4.3491 4.3491 4.6995 4.6995 5.3482 5.3482 5.3508 5.3508 5.4149 5.4149 5.4183 5.4183 9.7823 9.7823 9.7952 9.7952 9.9297 9.9297 9.9679 9.9679 10.7935 10.7935 11.2945 11.2945 11.7150 11.7150 11.7830 11.7830 11.9890 11.9890 12.0398 12.0398 13.2432 13.2432 14.5489 14.5489 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 0.0000 0.0000 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 0.1283-0.0000 ( 3823 PWs) bands (ev): -80.9633 -80.9633 -80.9608 -80.9608 -46.6574 -46.6563 -46.6479 -46.6479 -44.9399 -44.9399 -44.9359 -44.9359 -44.9106 -44.9092 -44.8920 -44.8920 -9.0433 -9.0433 -8.5003 -8.4956 4.2255 4.2314 5.0992 5.1004 5.3226 5.3254 5.3404 5.3446 5.4178 5.4249 5.5457 5.5496 9.4749 9.4865 9.5561 9.5851 9.8311 9.9398 10.0498 10.1072 10.1698 10.2399 11.2439 11.2468 11.4087 11.4134 11.7111 11.7177 12.0588 12.0811 12.2555 12.2690 12.3417 12.3512 17.2861 17.3000 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 0.0000 0.0000 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 0.1283 0.1225 ( 3826 PWs) bands (ev): -80.9627 -80.9627 -80.9615 -80.9615 -46.6567 -46.6556 -46.6487 -46.6486 -44.9396 -44.9396 -44.9363 -44.9363 -44.9090 -44.9077 -44.8936 -44.8935 -8.9916 -8.9913 -8.5522 -8.5480 4.2427 4.2473 4.9594 4.9607 5.3241 5.3255 5.3382 5.3406 5.4063 5.4136 5.5176 5.5212 9.5523 9.5601 9.6164 9.6432 9.9427 10.0181 10.0481 10.0732 10.2557 10.3182 11.3153 11.3260 11.4790 11.4858 11.6785 11.6903 12.0039 12.0227 12.1683 12.1880 12.6062 12.6119 16.2542 16.2664 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 0.0000 0.0000 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 0.1283 0.2450 ( 3806 PWs) bands (ev): -80.9619 -80.9619 -80.9612 -80.9612 -46.6540 -46.6533 -46.6510 -46.6507 -44.9385 -44.9385 -44.9372 -44.9372 -44.9040 -44.9031 -44.8983 -44.8978 -8.8562 -8.8547 -8.6882 -8.6853 4.3584 4.3598 4.6306 4.6319 5.3377 5.3404 5.3748 5.3793 5.3842 5.3860 5.4516 5.4548 9.7362 9.7365 9.7695 9.7885 9.9175 9.9227 9.9525 9.9581 10.7868 10.7932 11.3542 11.3644 11.5147 11.5376 11.6802 11.6907 11.7714 11.7837 11.9478 11.9655 13.5590 13.5664 14.8641 14.8753 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 0.0000 0.0000 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 0.2566-0.0000 ( 3829 PWs) bands (ev): -80.9633 -80.9633 -80.9602 -80.9602 -46.6590 -46.6570 -46.6509 -46.6507 -44.9433 -44.9432 -44.9402 -44.9402 -44.9102 -44.9080 -44.8943 -44.8941 -8.8912 -8.8904 -8.4406 -8.4326 4.4759 4.4828 4.7485 4.7526 5.1502 5.1598 5.4043 5.4084 5.4650 5.4698 5.6382 5.6440 9.2196 9.2628 9.5639 9.6049 9.6839 9.7327 10.0944 10.1315 10.2638 10.3336 10.7767 10.7921 11.1498 11.1698 11.5893 11.6355 11.8764 11.9364 12.0671 12.0889 13.2316 13.2389 18.3260 18.3274 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 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 0.2566 0.1225 ( 3823 PWs) bands (ev): -80.9624 -80.9624 -80.9608 -80.9608 -46.6583 -46.6565 -46.6513 -46.6513 -44.9432 -44.9430 -44.9405 -44.9405 -44.9087 -44.9067 -44.8954 -44.8954 -8.8466 -8.8466 -8.4825 -8.4755 4.3910 4.3965 4.6377 4.6397 5.2321 5.2397 5.4211 5.4253 5.4501 5.4506 5.6097 5.6153 9.3368 9.3695 9.6215 9.6634 9.8462 9.9118 10.0521 10.0841 10.2565 10.3203 10.8635 10.8965 11.2396 11.2599 11.4967 11.5376 11.8180 11.8680 11.9856 12.0075 13.4952 13.4972 17.0030 17.0191 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 0.9998 0.9981 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 0.2566 0.2450 ( 3831 PWs) bands (ev): -80.9622 -80.9622 -80.9614 -80.9614 -46.6562 -46.6550 -46.6536 -46.6530 -44.9425 -44.9424 -44.9414 -44.9414 -44.9045 -44.9032 -44.8995 -44.8989 -8.7327 -8.7307 -8.5935 -8.5887 4.3260 4.3284 4.4321 4.4326 5.3375 5.3431 5.4062 5.4107 5.4699 5.4746 5.5416 5.5467 9.5952 9.6145 9.7594 9.7891 9.8695 9.8759 9.9353 9.9622 10.6936 10.7093 11.0572 11.1017 11.2927 11.3179 11.4511 11.4514 11.4797 11.5068 11.7575 11.7844 14.3510 14.3605 15.6033 15.6189 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 0.0038 0.0001 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 0.3849-0.0000 ( 3813 PWs) bands (ev): -80.9615 -80.9615 -80.9600 -80.9600 -46.6603 -46.6582 -46.6541 -46.6536 -44.9474 -44.9470 -44.9449 -44.9449 -44.9088 -44.9066 -44.8970 -44.8964 -8.7026 -8.7005 -8.3826 -8.3741 4.3759 4.3774 4.7273 4.7336 5.0247 5.0417 5.4901 5.4946 5.5818 5.5880 5.7502 5.7551 9.0583 9.1237 9.5331 9.5398 9.6940 9.7440 10.1300 10.1595 10.2701 10.3137 10.4074 10.5097 10.8331 10.8541 10.9846 11.0549 11.6522 11.7364 11.7940 11.8140 14.7228 14.7358 18.5410 18.5417 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 0.9999 0.4449 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1225 ( 3812 PWs) bands (ev): -80.9615 -80.9615 -80.9601 -80.9601 -46.6596 -46.6578 -46.6545 -46.6542 -44.9472 -44.9469 -44.9452 -44.9452 -44.9075 -44.9056 -44.8978 -44.8975 -8.6694 -8.6682 -8.4108 -8.4034 4.2934 4.2946 4.4901 4.4977 5.2223 5.2323 5.5100 5.5145 5.5781 5.5802 5.7196 5.7244 9.1948 9.2485 9.7160 9.7188 9.7635 9.7895 10.0809 10.0964 10.2122 10.2145 10.5378 10.6108 10.9084 10.9378 11.0000 11.0203 11.6020 11.6797 11.7208 11.7380 14.8632 14.8716 17.6467 17.6592 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 0.9954 0.9617 0.2054 0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2450 ( 3818 PWs) bands (ev): -80.9612 -80.9612 -80.9607 -80.9607 -46.6580 -46.6569 -46.6559 -46.6556 -44.9467 -44.9465 -44.9460 -44.9459 -44.9044 -44.9032 -44.9005 -44.9001 -8.5854 -8.5841 -8.4870 -8.4823 4.1883 4.1890 4.2490 4.2525 5.4139 5.4192 5.5298 5.5324 5.5666 5.5710 5.6461 5.6508 9.4928 9.5321 9.7734 9.7960 9.8549 9.8917 9.9705 10.0059 10.4197 10.4208 10.6698 10.7164 10.9395 10.9989 11.2042 11.2357 11.3381 11.3743 11.4977 11.5195 15.4308 15.4347 16.4388 16.4518 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 0.9566 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3813 PWs) bands (ev): -80.9614 -80.9614 -80.9594 -80.9594 -46.6602 -46.6593 -46.6564 -46.6561 -44.9495 -44.9492 -44.9485 -44.9484 -44.9068 -44.9057 -44.8992 -44.8987 -8.5583 -8.5563 -8.3610 -8.3564 4.2912 4.2936 4.5232 4.5278 5.2073 5.2147 5.5393 5.5412 5.6642 5.6671 5.8307 5.8326 9.2302 9.2939 9.4416 9.4594 9.8777 9.9145 10.0156 10.0302 10.1492 10.1777 10.2158 10.2338 10.5788 10.5932 10.6309 10.6781 11.4884 11.5275 11.5822 11.5946 16.3422 16.3564 17.9550 17.9640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1225 ( 3816 PWs) bands (ev): -80.9611 -80.9611 -80.9599 -80.9599 -46.6600 -46.6590 -46.6568 -46.6564 -44.9496 -44.9493 -44.9486 -44.9486 -44.9060 -44.9050 -44.8997 -44.8994 -8.5364 -8.5350 -8.3768 -8.3728 4.1961 4.1977 4.3699 4.3741 5.3176 5.3220 5.5626 5.5645 5.6709 5.6717 5.7974 5.7993 9.3474 9.4013 9.6196 9.6391 9.9023 9.9261 10.0020 10.0428 10.1298 10.1626 10.2172 10.2556 10.6379 10.6839 10.7243 10.7351 11.4255 11.4607 11.5189 11.5329 16.3349 16.3465 17.5862 17.5964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2450 ( 3817 PWs) bands (ev): -80.9607 -80.9607 -80.9604 -80.9604 -46.6589 -46.6584 -46.6575 -46.6575 -44.9494 -44.9493 -44.9490 -44.9490 -44.9038 -44.9033 -44.9013 -44.9012 -8.4817 -8.4815 -8.4212 -8.4189 4.0849 4.0849 4.1475 4.1494 5.4917 5.4937 5.6219 5.6222 5.6281 5.6292 5.7164 5.7183 9.5808 9.6246 9.7535 9.7586 9.9682 9.9937 10.0405 10.0596 10.1601 10.1699 10.2530 10.3016 10.8426 10.8640 10.9880 11.0008 11.2092 11.2373 11.2986 11.3035 16.4982 16.5009 16.9800 16.9873 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 0.9998 0.3852 0.1967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3833 PWs) bands (ev): -80.9633 -80.9633 -80.9608 -80.9608 -46.6587 -46.6569 -46.6500 -46.6499 -44.9424 -44.9423 -44.9389 -44.9389 -44.9105 -44.9085 -44.8936 -44.8934 -8.9383 -8.9378 -8.4582 -8.4509 4.4166 4.4257 4.8319 4.8327 5.2597 5.2710 5.3723 5.3768 5.3887 5.3957 5.6142 5.6214 9.3515 9.3562 9.4580 9.5475 9.7592 9.8123 10.0806 10.1201 10.2335 10.3144 10.9626 10.9780 11.1391 11.1454 11.6873 11.7137 11.9548 11.9973 12.1286 12.1517 12.9217 12.9255 18.0842 18.0984 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 0.8021 0.5657 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 = 0.1111 0.1925 0.1225 ( 3823 PWs) bands (ev): -80.9628 -80.9628 -80.9607 -80.9607 -46.6578 -46.6561 -46.6506 -46.6506 -44.9421 -44.9420 -44.9392 -44.9392 -44.9087 -44.9069 -44.8949 -44.8948 -8.8915 -8.8913 -8.5032 -8.4968 4.3657 4.3725 4.7253 4.7259 5.2946 5.3056 5.3659 5.3704 5.3958 5.3988 5.5903 5.5973 9.4448 9.4466 9.5531 9.6221 9.8949 9.9687 10.0403 10.0770 10.2548 10.3319 11.0303 11.0558 11.2305 11.2442 11.6128 11.6408 11.8650 11.9038 12.0402 12.0661 13.2154 13.2156 16.8029 16.8192 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 0.0272 0.0043 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 = 0.1111 0.1925 0.2450 ( 3813 PWs) bands (ev): -80.9617 -80.9617 -80.9611 -80.9611 -46.6555 -46.6544 -46.6527 -46.6522 -44.9413 -44.9412 -44.9400 -44.9400 -44.9044 -44.9031 -44.8991 -44.8985 -8.7706 -8.7686 -8.6222 -8.6178 4.3523 4.3549 4.4994 4.4999 5.3292 5.3363 5.3453 5.3469 5.4557 5.4599 5.5280 5.5339 9.6636 9.6637 9.7316 9.7757 9.8983 9.9014 9.9246 9.9505 10.7407 10.7552 11.2007 11.2428 11.3466 11.3602 11.4473 11.4606 11.5609 11.5902 11.8126 11.8413 14.1192 14.1294 15.3958 15.4113 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 0.0000 0.0000 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 = 0.1111 0.3208-0.0000 ( 3811 PWs) bands (ev): -80.9622 -80.9622 -80.9596 -80.9596 -46.6599 -46.6576 -46.6531 -46.6527 -44.9460 -44.9457 -44.9432 -44.9432 -44.9094 -44.9070 -44.8961 -44.8956 -8.7673 -8.7657 -8.3996 -8.3908 4.5175 4.5188 4.7116 4.7197 5.0766 5.0918 5.4300 5.4358 5.4640 5.4707 5.7102 5.7175 9.1476 9.1914 9.4153 9.5123 9.7242 9.7514 10.1117 10.1532 10.3368 10.3621 10.5110 10.5765 10.7898 10.8333 11.2389 11.2862 11.7400 11.8221 11.8862 11.9253 14.2334 14.2437 18.4841 18.4848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1225 ( 3814 PWs) bands (ev): -80.9620 -80.9620 -80.9600 -80.9600 -46.6592 -46.6573 -46.6535 -46.6533 -44.9459 -44.9457 -44.9435 -44.9435 -44.9081 -44.9059 -44.8971 -44.8969 -8.7299 -8.7292 -8.4328 -8.4250 4.4251 4.4274 4.5225 4.5290 5.2171 5.2284 5.4153 5.4215 5.4923 5.4959 5.7008 5.7071 9.2726 9.3046 9.5616 9.6550 9.8318 9.8618 10.0567 10.0931 10.2472 10.2788 10.6396 10.7025 10.8795 10.9340 11.1945 11.2353 11.6839 11.7607 11.8070 11.8458 14.4228 14.4283 17.5112 17.5255 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 0.9995 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2450 ( 3821 PWs) bands (ev): -80.9615 -80.9615 -80.9609 -80.9609 -46.6575 -46.6562 -46.6551 -46.6547 -44.9456 -44.9455 -44.9441 -44.9440 -44.9046 -44.9032 -44.9002 -44.8997 -8.6350 -8.6332 -8.5216 -8.5165 4.2921 4.2943 4.3297 4.3318 5.3225 5.3301 5.3750 5.3806 5.5788 5.5835 5.6562 5.6614 9.5478 9.5690 9.7572 9.8042 9.8447 9.8650 9.9375 9.9774 10.5255 10.5426 10.8392 10.8986 10.9366 11.0035 11.2074 11.2194 11.4489 11.4659 11.5891 11.6241 15.1032 15.1102 16.2174 16.2323 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 0.9978 0.9648 0.1667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3799 PWs) bands (ev): -80.9610 -80.9610 -80.9592 -80.9592 -46.6605 -46.6586 -46.6559 -46.6553 -44.9493 -44.9490 -44.9471 -44.9470 -44.9077 -44.9056 -44.8988 -44.8980 -8.5973 -8.5944 -8.3638 -8.3562 4.3825 4.3856 4.6785 4.6842 5.1580 5.1711 5.4592 5.4639 5.5800 5.5841 5.7662 5.7722 9.1226 9.1881 9.3948 9.4569 9.8493 9.8823 10.0479 10.0711 10.1763 10.1978 10.2300 10.2898 10.5320 10.6242 10.8366 10.8997 11.4333 11.5023 11.6591 11.7187 15.8117 15.8255 18.6366 18.6386 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 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1225 ( 3806 PWs) bands (ev): -80.9611 -80.9611 -80.9596 -80.9596 -46.6601 -46.6584 -46.6562 -46.6558 -44.9494 -44.9491 -44.9472 -44.9471 -44.9067 -44.9049 -44.8994 -44.8989 -8.5719 -8.5699 -8.3832 -8.3766 4.2991 4.3016 4.4832 4.4895 5.2601 5.2679 5.4354 5.4414 5.6325 5.6360 5.7747 5.7783 9.2442 9.2976 9.6025 9.6611 9.8588 9.8998 10.0156 10.0561 10.1123 10.1418 10.3302 10.3829 10.5786 10.6562 10.8841 10.9351 11.3794 11.4439 11.5939 11.6513 15.8893 15.8998 17.9608 17.9695 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 0.9992 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2450 ( 3823 PWs) bands (ev): -80.9611 -80.9611 -80.9606 -80.9606 -46.6590 -46.6580 -46.6571 -46.6569 -44.9495 -44.9494 -44.9475 -44.9475 -44.9043 -44.9032 -44.9012 -44.9010 -8.5081 -8.5075 -8.4366 -8.4327 4.1904 4.1910 4.2465 4.2496 5.3522 5.3585 5.4017 5.4078 5.7104 5.7142 5.7617 5.7640 9.4993 9.5440 9.7364 9.7766 9.9049 9.9502 10.0169 10.0460 10.2241 10.2403 10.3814 10.4412 10.7642 10.8230 11.0107 11.0269 11.2235 11.2697 11.3711 11.4314 16.2669 16.2686 17.0265 17.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1058 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3788 PWs) bands (ev): -80.9601 -80.9601 -80.9590 -80.9590 -46.6603 -46.6592 -46.6567 -46.6565 -44.9505 -44.9501 -44.9485 -44.9483 -44.9063 -44.9052 -44.8998 -44.8995 -8.5149 -8.5133 -8.3609 -8.3585 4.3917 4.3940 4.5545 4.5562 5.2550 5.2597 5.4619 5.4625 5.6677 5.6731 5.7587 5.7670 9.3273 9.3887 9.3890 9.4508 9.7056 9.7555 9.9123 9.9243 10.0388 10.0621 10.2218 10.2529 10.5421 10.6051 10.7619 10.7880 11.2350 11.3074 11.5611 11.6272 17.3662 17.3694 17.5053 17.5067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1225 ( 3808 PWs) bands (ev): -80.9607 -80.9607 -80.9597 -80.9597 -46.6602 -46.6591 -46.6572 -46.6569 -44.9507 -44.9504 -44.9486 -44.9485 -44.9057 -44.9047 -44.9004 -44.9002 -8.4971 -8.4960 -8.3725 -8.3704 4.2870 4.2879 4.4219 4.4236 5.3060 5.3084 5.4291 5.4309 5.7337 5.7392 5.7687 5.7752 9.4433 9.5085 9.5213 9.5508 9.8103 9.8288 9.9342 9.9425 10.0729 10.0855 10.2111 10.2337 10.5748 10.6116 10.8164 10.8544 11.1761 11.2442 11.5014 11.5639 17.2232 17.2249 17.4379 17.4391 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2450 ( 3815 PWs) bands (ev): -80.9606 -80.9606 -80.9603 -80.9603 -46.6594 -46.6588 -46.6580 -46.6576 -44.9510 -44.9509 -44.9488 -44.9487 -44.9040 -44.9033 -44.9017 -44.9015 -8.4534 -8.4532 -8.4058 -8.4048 4.1617 4.1619 4.2141 4.2150 5.3728 5.3741 5.4050 5.4071 5.7821 5.7857 5.7875 5.7889 9.5800 9.6038 9.6866 9.6869 9.9561 9.9581 10.0564 10.0942 10.1469 10.1712 10.1952 10.2142 10.6951 10.7341 10.9710 11.0160 11.0359 11.0734 11.2959 11.3572 17.1184 17.1188 17.2600 17.2609 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 0.6865 0.0740 0.0181 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3799 PWs) bands (ev): -80.9612 -80.9612 -80.9592 -80.9592 -46.6607 -46.6583 -46.6557 -46.6550 -44.9492 -44.9489 -44.9464 -44.9463 -44.9081 -44.9056 -44.8988 -44.8980 -8.6129 -8.6098 -8.3654 -8.3567 4.4986 4.5024 4.7732 4.7774 5.2127 5.2330 5.3724 5.3787 5.4094 5.4119 5.7458 5.7477 9.1349 9.1397 9.3305 9.4197 9.8605 9.8839 10.0549 10.0718 10.1838 10.1935 10.2008 10.2726 10.5242 10.6342 10.9057 10.9261 11.5155 11.6197 11.6240 11.6520 15.6863 15.6988 18.6291 18.6297 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 0.9962 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1225 ( 3805 PWs) bands (ev): -80.9611 -80.9611 -80.9597 -80.9597 -46.6603 -46.6582 -46.6559 -46.6556 -44.9493 -44.9491 -44.9465 -44.9465 -44.9072 -44.9050 -44.8993 -44.8988 -8.5861 -8.5840 -8.3861 -8.3786 4.4242 4.4275 4.5621 4.5676 5.2253 5.2366 5.3216 5.3234 5.5601 5.5672 5.7821 5.7833 9.2432 9.2548 9.5468 9.6414 9.8715 9.8883 10.0279 10.0378 10.1133 10.1209 10.3345 10.3909 10.5776 10.6749 10.9105 10.9247 11.4558 11.5525 11.5731 11.5976 15.7991 15.8083 18.0779 18.0856 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 0.9947 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2450 ( 3817 PWs) bands (ev): -80.9609 -80.9609 -80.9605 -80.9605 -46.6591 -46.6580 -46.6568 -46.6566 -44.9494 -44.9493 -44.9467 -44.9467 -44.9046 -44.9033 -44.9012 -44.9009 -8.5189 -8.5181 -8.4431 -8.4386 4.3058 4.3070 4.3319 4.3344 5.2364 5.2429 5.2633 5.2658 5.7263 5.7305 5.7940 5.7957 9.4868 9.5058 9.7451 9.7676 9.8730 9.9306 10.0084 10.0346 10.2402 10.2537 10.4298 10.4753 10.7543 10.7957 10.9362 10.9399 11.3024 11.3721 11.4009 11.4090 16.2564 16.2572 17.0974 17.1066 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 0.9657 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3807 PWs) bands (ev): -80.9606 -80.9606 -80.9598 -80.9598 -46.6611 -46.6589 -46.6575 -46.6570 -44.9515 -44.9513 -44.9484 -44.9483 -44.9066 -44.9044 -44.9012 -44.9003 -8.4880 -8.4838 -8.3654 -8.3591 4.5987 4.6046 4.7691 4.7727 5.2573 5.2603 5.3000 5.3059 5.5004 5.5118 5.6832 5.6896 9.1666 9.1913 9.3467 9.4107 9.5664 9.6731 9.7657 9.7722 10.1768 10.2000 10.2637 10.3035 10.6172 10.6874 10.7967 10.8576 11.1464 11.1841 11.4464 11.4743 17.2931 17.3061 18.7387 18.7401 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1225 ( 3802 PWs) bands (ev): -80.9605 -80.9605 -80.9596 -80.9596 -46.6607 -46.6588 -46.6576 -46.6572 -44.9516 -44.9514 -44.9483 -44.9482 -44.9059 -44.9040 -44.9014 -44.9008 -8.4728 -8.4696 -8.3736 -8.3684 4.5110 4.5156 4.6232 4.6275 5.1601 5.1690 5.2029 5.2105 5.6844 5.6936 5.7838 5.7886 9.2409 9.2733 9.5305 9.5678 9.6779 9.7346 9.7766 9.8309 10.1954 10.2108 10.2846 10.3086 10.6101 10.6708 10.8088 10.8540 11.1171 11.1584 11.4055 11.4315 17.3207 17.3321 18.3802 18.3869 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2450 ( 3802 PWs) bands (ev): -80.9602 -80.9602 -80.9598 -80.9598 -46.6599 -46.6591 -46.6578 -46.6576 -44.9519 -44.9518 -44.9483 -44.9483 -44.9044 -44.9033 -44.9019 -44.9017 -8.4360 -8.4354 -8.3981 -8.3956 4.3766 4.3785 4.4102 4.4121 5.1214 5.1278 5.1357 5.1418 5.8380 5.8418 5.8677 5.8693 9.3797 9.4008 9.5619 9.5780 9.9515 9.9961 10.0594 10.0765 10.2086 10.2249 10.2796 10.3203 10.6305 10.6688 10.7666 10.8025 11.1023 11.1476 11.2671 11.2918 17.5010 17.5069 17.9046 17.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3786 PWs) bands (ev): -80.9596 -80.9596 -80.9596 -80.9596 -46.6612 -46.6585 -46.6579 -46.6579 -44.9521 -44.9521 -44.9486 -44.9486 -44.9055 -44.9027 -44.9027 -44.9023 -8.4120 -8.4017 -8.3992 -8.3992 4.8597 4.8597 4.9229 4.9229 5.1097 5.1183 5.1306 5.1306 5.5550 5.5697 5.5697 5.5833 9.1252 9.1252 9.3227 9.4308 9.4308 9.4806 9.5845 9.5845 10.2774 10.2774 10.5970 10.5970 10.6348 10.7057 10.7221 10.7221 11.1099 11.1448 11.1448 11.2160 18.5037 18.5037 18.7852 18.7852 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1225 ( 3804 PWs) bands (ev): -80.9600 -80.9600 -80.9600 -80.9600 -46.6611 -46.6589 -46.6580 -46.6580 -44.9525 -44.9525 -44.9487 -44.9487 -44.9053 -44.9027 -44.9025 -44.9025 -8.4079 -8.3996 -8.3960 -8.3960 4.8593 4.8640 4.8640 4.8693 4.8776 4.8776 4.9165 4.9165 5.7396 5.7539 5.7539 5.7587 9.1606 9.1606 9.5191 9.5298 9.5298 9.6367 9.6367 9.6729 10.3142 10.3142 10.5683 10.5683 10.5950 10.6755 10.6874 10.6874 11.1164 11.1333 11.1333 11.2072 18.5026 18.5026 18.7111 18.7111 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2450 ( 3792 PWs) bands (ev): -80.9597 -80.9597 -80.9597 -80.9597 -46.6603 -46.6595 -46.6579 -46.6579 -44.9527 -44.9527 -44.9485 -44.9485 -44.9044 -44.9034 -44.9021 -44.9021 -8.4002 -8.3970 -8.3910 -8.3910 4.6058 4.6099 4.6190 4.6190 4.8791 4.8791 4.9001 4.9001 5.8923 5.8989 5.9019 5.9019 9.2500 9.2500 9.4344 9.4344 9.9226 10.0297 10.0340 10.0340 10.3857 10.3857 10.4834 10.4854 10.4854 10.5606 10.5927 10.5927 11.1099 11.1099 11.1416 11.1795 18.5179 18.5179 18.5891 18.5891 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9816 ev ! total energy = -626.71629378 Ry Harris-Foulkes estimate = -626.71629378 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -379.98752263 Ry hartree contribution = 211.04825158 Ry xc contribution = -72.57944886 Ry ewald contribution = -385.19733042 Ry smearing contrib. (-TS) = -0.00024345 Ry convergence has been achieved in 11 iterations Writing output data file CoO.save init_run : 3.20s CPU 1.69s WALL ( 1 calls) electrons : 113.70s CPU 59.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 1.41s WALL ( 1 calls) potinit : 0.21s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 100.18s CPU 52.05s WALL ( 11 calls) sum_band : 12.33s CPU 6.48s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.10s WALL ( 12 calls) v_h : 0.15s CPU 0.08s WALL ( 12 calls) v_xc : 0.06s CPU 0.03s WALL ( 12 calls) newd : 1.14s CPU 0.58s WALL ( 12 calls) mix_rho : 0.05s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.10s WALL ( 828 calls) cegterg : 97.87s CPU 50.83s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.13s WALL ( 396 calls) addusdens : 0.05s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 63.29s CPU 33.26s WALL ( 1492 calls) s_psi : 1.47s CPU 0.75s WALL ( 1492 calls) g_psi : 0.10s CPU 0.05s WALL ( 1060 calls) cdiaghg : 26.75s CPU 13.61s WALL ( 1456 calls) cegterg:over : 3.19s CPU 1.64s WALL ( 1060 calls) cegterg:upda : 2.18s CPU 1.14s WALL ( 1060 calls) cegterg:last : 0.96s CPU 0.47s WALL ( 396 calls) cdiaghg:chol : 1.51s CPU 0.75s WALL ( 1456 calls) cdiaghg:inve : 0.77s CPU 0.43s WALL ( 1456 calls) cdiaghg:para : 1.50s CPU 0.74s WALL ( 2912 calls) Called by h_psi: h_psi:vloc : 56.52s CPU 29.71s WALL ( 1492 calls) h_psi:vnl : 6.64s CPU 3.48s WALL ( 1492 calls) add_vuspsi : 3.91s CPU 1.99s WALL ( 1492 calls) General routines calbec : 3.63s CPU 1.93s WALL ( 1888 calls) fft : 0.24s CPU 0.12s WALL ( 356 calls) ffts : 0.03s CPU 0.02s WALL ( 92 calls) fftw : 64.44s CPU 33.82s WALL ( 281780 calls) interpolate : 0.08s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 24.12s CPU 12.65s WALL ( 282228 calls) PWSCF : 1m59.42s CPU 1m 5.11s WALL This run was terminated on: 15:42:15 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=