Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:29:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 66 18 3494 2610 390 Max 81 67 19 3497 2626 395 Sum 2881 2377 669 125813 94271 14127 bravais-lattice index = 14 lattice parameter (alat) = 10.5220 a.u. unit-cell volume = 1271.1707 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.521994 celldm(2)= 1.006106 celldm(3)= 1.084591 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.006106 0.000000 ) a(3) = ( 0.000000 0.000000 1.084591 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.993931 -0.000000 ) b(3) = ( 0.000000 0.000000 0.922007 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 2 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with 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 ) ( 0.5422953 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5030532 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5030532 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5422953 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5422953 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5030532 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5030532 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5422953 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2305017), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4610035), wk = 0.0156250 k( 4) = ( 0.0000000 0.2484827 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2484827 0.2305017), wk = 0.0625000 k( 6) = ( 0.0000000 0.2484827 -0.4610035), wk = 0.0312500 k( 7) = ( 0.0000000 -0.4969654 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.4969654 0.2305017), wk = 0.0312500 k( 9) = ( 0.0000000 -0.4969654 -0.4610035), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2305017), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.4610035), wk = 0.0312500 k( 13) = ( 0.2500000 0.2484827 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2484827 0.2305017), wk = 0.1250000 k( 15) = ( 0.2500000 0.2484827 -0.4610035), wk = 0.0625000 k( 16) = ( 0.2500000 -0.4969654 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4969654 0.2305017), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4969654 -0.4610035), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2305017), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.4610035), wk = 0.0156250 k( 22) = ( -0.5000000 0.2484827 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2484827 0.2305017), wk = 0.0625000 k( 24) = ( -0.5000000 0.2484827 -0.4610035), wk = 0.0312500 k( 25) = ( -0.5000000 -0.4969654 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.4969654 0.2305017), wk = 0.0312500 k( 27) = ( -0.5000000 -0.4969654 -0.4610035), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 125813 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 94271 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 674, 116) NL pseudopotentials 1.21 Mb ( 337, 236) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3497) G-vector shells 0.01 Mb ( 1755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.77 Mb ( 674, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.84 Mb ( 236, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.93660, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 80.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 25.3 secs total energy = -713.66339271 Ry Harris-Foulkes estimate = -715.93936947 Ry estimated scf accuracy < 3.02719695 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 4.4 total cpu time spent up to now is 44.0 secs total energy = -714.17834627 Ry Harris-Foulkes estimate = -716.12795697 Ry estimated scf accuracy < 4.31329872 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 4.3 total cpu time spent up to now is 59.2 secs total energy = -715.04295056 Ry Harris-Foulkes estimate = -715.05069775 Ry estimated scf accuracy < 0.02762504 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 6.3 total cpu time spent up to now is 80.7 secs total energy = -715.07132745 Ry Harris-Foulkes estimate = -715.07565212 Ry estimated scf accuracy < 0.00867901 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 3.6 total cpu time spent up to now is 94.9 secs total energy = -715.07271509 Ry Harris-Foulkes estimate = -715.07347373 Ry estimated scf accuracy < 0.00164611 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 4.4 total cpu time spent up to now is 110.8 secs total energy = -715.07304764 Ry Harris-Foulkes estimate = -715.07314227 Ry estimated scf accuracy < 0.00021223 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.5 total cpu time spent up to now is 124.9 secs total energy = -715.07310438 Ry Harris-Foulkes estimate = -715.07310618 Ry estimated scf accuracy < 0.00000476 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.8 total cpu time spent up to now is 140.7 secs total energy = -715.07310630 Ry Harris-Foulkes estimate = -715.07310660 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-10, avg # of iterations = 3.1 total cpu time spent up to now is 155.1 secs total energy = -715.07310650 Ry Harris-Foulkes estimate = -715.07310650 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.6 total cpu time spent up to now is 170.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11813 PWs) bands (ev): -45.3776 -45.3776 -45.3707 -45.3707 -45.3611 -45.3611 -45.3548 -45.3548 -24.8962 -24.8962 -24.8820 -24.8820 -17.5222 -17.5222 -17.4977 -17.4977 -17.4794 -17.4794 -17.4463 -17.4463 -17.3511 -17.3511 -17.3301 -17.3301 -17.3143 -17.3143 -17.2850 -17.2850 -17.2696 -17.2696 -17.2237 -17.2237 -17.1811 -17.1811 -17.1811 -17.1811 -13.7362 -13.7362 -13.5713 -13.5713 -12.5030 -12.5030 -12.4794 -12.4794 -12.0323 -12.0323 -12.0214 -12.0214 -8.6566 -8.6566 -8.5904 -8.5904 -8.4204 -8.4204 -8.3660 -8.3660 -8.2890 -8.2890 -8.2184 -8.2184 -1.0755 -1.0755 -0.8864 -0.8864 -0.0238 -0.0238 0.3168 0.3168 0.4687 0.4687 0.6688 0.6688 0.8070 0.8070 1.1428 1.1428 2.9673 2.9673 2.9758 2.9758 2.9874 2.9874 3.0495 3.0495 3.1095 3.1095 3.3497 3.3497 3.5173 3.5173 3.5348 3.5348 4.2564 4.2564 4.2840 4.2840 7.4803 7.4803 10.3467 10.3467 10.4814 10.4814 10.7070 10.7070 10.8149 10.8149 11.4346 11.4346 11.5404 11.5404 12.1000 12.1001 12.1261 12.1261 12.2746 12.2747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2305 ( 11780 PWs) bands (ev): -45.3760 -45.3760 -45.3708 -45.3708 -45.3612 -45.3612 -45.3562 -45.3562 -24.8940 -24.8940 -24.8840 -24.8840 -17.5011 -17.5011 -17.4899 -17.4899 -17.4766 -17.4766 -17.4476 -17.4476 -17.3462 -17.3462 -17.3232 -17.3232 -17.3076 -17.3076 -17.2959 -17.2959 -17.2659 -17.2659 -17.2288 -17.2288 -17.2025 -17.2025 -17.1992 -17.1992 -13.7161 -13.7161 -13.6002 -13.6002 -12.5008 -12.5008 -12.4838 -12.4838 -12.0305 -12.0305 -12.0228 -12.0228 -8.6318 -8.6318 -8.5894 -8.5894 -8.4036 -8.4036 -8.3621 -8.3621 -8.2787 -8.2787 -8.2278 -8.2278 -1.0562 -1.0562 -0.9323 -0.9323 0.0244 0.0244 0.2649 0.2649 0.5071 0.5071 0.6853 0.6853 0.7829 0.7829 0.9490 0.9490 2.8780 2.8780 2.8975 2.8975 3.0078 3.0078 3.1674 3.1674 3.1902 3.1902 3.2704 3.2704 3.5331 3.5331 3.5445 3.5445 4.2689 4.2689 4.2963 4.2963 8.0295 8.0295 10.2343 10.2343 10.3611 10.3611 10.5915 10.5915 10.9386 10.9386 11.2347 11.2347 11.5871 11.5871 11.9407 11.9407 12.1172 12.1172 12.2517 12.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4610 ( 11774 PWs) bands (ev): -45.3727 -45.3727 -45.3727 -45.3727 -45.3594 -45.3594 -45.3594 -45.3594 -24.8889 -24.8889 -24.8889 -24.8889 -17.4804 -17.4804 -17.4804 -17.4804 -17.4610 -17.4610 -17.4610 -17.4610 -17.3254 -17.3254 -17.3254 -17.3254 -17.3045 -17.3045 -17.3045 -17.3045 -17.2515 -17.2515 -17.2515 -17.2515 -17.2212 -17.2212 -17.2212 -17.2212 -13.6626 -13.6626 -13.6626 -13.6626 -12.4934 -12.4934 -12.4934 -12.4934 -12.0263 -12.0263 -12.0263 -12.0263 -8.5991 -8.5991 -8.5991 -8.5991 -8.3713 -8.3713 -8.3713 -8.3713 -8.2523 -8.2523 -8.2523 -8.2523 -1.0064 -1.0064 -1.0064 -1.0064 0.1427 0.1427 0.1427 0.1427 0.6528 0.6528 0.6528 0.6528 0.7304 0.7304 0.7304 0.7304 2.8367 2.8367 2.8367 2.8367 3.1221 3.1221 3.1221 3.1221 3.2384 3.2384 3.2384 3.2384 3.5491 3.5491 3.5491 3.5491 4.2945 4.2945 4.2945 4.2945 9.2655 9.2655 9.2655 9.2655 10.2865 10.2865 10.2865 10.2865 11.4342 11.4342 11.4342 11.4342 11.5552 11.5552 11.5552 11.5552 11.8941 11.8941 11.8941 11.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2485-0.0000 ( 11770 PWs) bands (ev): -45.3766 -45.3766 -45.3717 -45.3717 -45.3602 -45.3602 -45.3557 -45.3557 -24.8938 -24.8938 -24.8838 -24.8838 -17.5144 -17.5144 -17.4953 -17.4953 -17.4801 -17.4801 -17.4556 -17.4556 -17.3377 -17.3377 -17.3334 -17.3334 -17.3191 -17.3191 -17.2795 -17.2795 -17.2732 -17.2732 -17.2312 -17.2312 -17.1831 -17.1831 -17.1803 -17.1803 -13.7125 -13.7125 -13.5962 -13.5962 -12.4953 -12.4953 -12.4776 -12.4776 -12.0575 -12.0575 -12.0510 -12.0510 -8.6391 -8.6391 -8.5914 -8.5914 -8.4100 -8.4100 -8.3728 -8.3728 -8.2423 -8.2423 -8.1920 -8.1920 -0.9494 -0.9494 -0.7969 -0.7969 0.0620 0.0620 0.3597 0.3597 0.5606 0.5606 0.6257 0.6257 0.6901 0.6901 1.0400 1.0400 2.9794 2.9794 2.9999 2.9999 3.0085 3.0085 3.0644 3.0644 3.0796 3.0796 3.1693 3.1693 3.2456 3.2456 3.3978 3.3978 4.0829 4.0829 4.1178 4.1178 7.9639 7.9639 10.1239 10.1239 10.3921 10.3921 10.7395 10.7395 11.0355 11.0355 11.2389 11.2389 11.5775 11.5775 12.0599 12.0599 12.1153 12.1154 12.4546 12.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2485 0.2305 ( 11765 PWs) bands (ev): -45.3751 -45.3751 -45.3713 -45.3713 -45.3606 -45.3606 -45.3571 -45.3571 -24.8922 -24.8922 -24.8851 -24.8851 -17.4970 -17.4970 -17.4877 -17.4877 -17.4754 -17.4754 -17.4553 -17.4553 -17.3381 -17.3381 -17.3257 -17.3257 -17.3101 -17.3101 -17.2855 -17.2855 -17.2715 -17.2715 -17.2361 -17.2361 -17.2044 -17.2044 -17.1992 -17.1992 -13.6998 -13.6998 -13.6180 -13.6180 -12.4938 -12.4938 -12.4811 -12.4811 -12.0564 -12.0564 -12.0518 -12.0518 -8.6177 -8.6177 -8.5872 -8.5872 -8.3952 -8.3952 -8.3663 -8.3663 -8.2347 -8.2347 -8.1986 -8.1986 -0.9320 -0.9320 -0.8311 -0.8311 0.1022 0.1022 0.3129 0.3129 0.5606 0.5606 0.6362 0.6362 0.6743 0.6743 0.8811 0.8811 2.8728 2.8728 2.9159 2.9159 3.0651 3.0651 3.0841 3.0841 3.1635 3.1635 3.2113 3.2113 3.2608 3.2608 3.3723 3.3723 4.1021 4.1021 4.1305 4.1305 8.4724 8.4724 10.2536 10.2536 10.3296 10.3296 10.8266 10.8266 10.9749 10.9749 11.1757 11.1757 11.5542 11.5542 11.6576 11.6576 12.0738 12.0738 12.2511 12.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2485-0.4610 ( 11804 PWs) bands (ev): -45.3723 -45.3723 -45.3723 -45.3723 -45.3598 -45.3598 -45.3598 -45.3598 -24.8886 -24.8886 -24.8886 -24.8886 -17.4825 -17.4825 -17.4773 -17.4773 -17.4641 -17.4641 -17.4602 -17.4602 -17.3308 -17.3308 -17.3167 -17.3167 -17.3003 -17.3003 -17.2949 -17.2949 -17.2649 -17.2649 -17.2484 -17.2484 -17.2295 -17.2295 -17.2206 -17.2206 -13.6636 -13.6636 -13.6634 -13.6634 -12.4886 -12.4886 -12.4883 -12.4883 -12.0539 -12.0539 -12.0538 -12.0538 -8.5920 -8.5920 -8.5904 -8.5904 -8.3689 -8.3689 -8.3687 -8.3687 -8.2168 -8.2168 -8.2148 -8.2148 -0.8892 -0.8892 -0.8890 -0.8890 0.1999 0.1999 0.2068 0.2068 0.6188 0.6188 0.6227 0.6227 0.6739 0.6739 0.6770 0.6770 2.8435 2.8435 2.8500 2.8500 3.0692 3.0692 3.0699 3.0699 3.2493 3.2493 3.2640 3.2640 3.3005 3.3005 3.3079 3.3079 4.1309 4.1309 4.1313 4.1313 9.6362 9.6362 9.6377 9.6377 10.3768 10.3768 10.3773 10.3773 11.3217 11.3217 11.3231 11.3231 11.4685 11.4685 11.4691 11.4691 11.8587 11.8587 11.8590 11.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4970 0.0000 ( 11752 PWs) bands (ev): -45.3741 -45.3741 -45.3741 -45.3741 -45.3579 -45.3579 -45.3579 -45.3579 -24.8884 -24.8884 -24.8884 -24.8884 -17.4993 -17.4993 -17.4993 -17.4993 -17.4732 -17.4732 -17.4732 -17.4732 -17.3323 -17.3323 -17.3323 -17.3323 -17.3050 -17.3050 -17.3050 -17.3050 -17.2505 -17.2505 -17.2505 -17.2505 -17.1822 -17.1822 -17.1822 -17.1822 -13.6552 -13.6552 -13.6552 -13.6552 -12.4781 -12.4781 -12.4781 -12.4781 -12.0848 -12.0848 -12.0848 -12.0848 -8.6076 -8.6076 -8.6076 -8.6076 -8.3900 -8.3900 -8.3900 -8.3900 -8.1791 -8.1791 -8.1791 -8.1791 -0.7737 -0.7737 -0.7737 -0.7737 0.3732 0.3732 0.3732 0.3732 0.5058 0.5058 0.5058 0.5058 0.7937 0.7937 0.7937 0.7937 2.8527 2.8527 2.8527 2.8527 3.0545 3.0545 3.0545 3.0545 3.1255 3.1255 3.1255 3.1255 3.1518 3.1518 3.1518 3.1518 3.9549 3.9549 3.9549 3.9549 8.9987 8.9987 8.9987 8.9987 10.5554 10.5554 10.5554 10.5554 11.5657 11.5657 11.5657 11.5657 11.7504 11.7504 11.7504 11.7504 12.0482 12.0482 12.0482 12.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4970 0.2305 ( 11758 PWs) bands (ev): -45.3731 -45.3731 -45.3731 -45.3731 -45.3590 -45.3590 -45.3590 -45.3590 -24.8883 -24.8883 -24.8883 -24.8883 -17.4890 -17.4890 -17.4882 -17.4882 -17.4699 -17.4699 -17.4684 -17.4684 -17.3301 -17.3301 -17.3296 -17.3296 -17.2988 -17.2988 -17.2974 -17.2974 -17.2569 -17.2569 -17.2547 -17.2547 -17.2036 -17.2036 -17.2013 -17.2013 -13.6600 -13.6600 -13.6600 -13.6600 -12.4791 -12.4791 -12.4790 -12.4790 -12.0847 -12.0847 -12.0847 -12.0847 -8.5958 -8.5958 -8.5943 -8.5943 -8.3797 -8.3797 -8.3781 -8.3781 -8.1787 -8.1787 -8.1786 -8.1786 -0.7736 -0.7736 -0.7733 -0.7733 0.3841 0.3841 0.3850 0.3850 0.4747 0.4747 0.4759 0.4759 0.7193 0.7193 0.7204 0.7204 2.8856 2.8856 2.8861 2.8861 2.9905 2.9905 2.9933 2.9933 3.0499 3.0499 3.0511 3.0511 3.2603 3.2603 3.2635 3.2635 3.9692 3.9692 3.9694 3.9694 9.4124 9.4124 9.4158 9.4158 10.5660 10.5660 10.5670 10.5670 11.3366 11.3366 11.3419 11.3419 11.8101 11.8101 11.8111 11.8111 11.8514 11.8514 11.8533 11.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4970-0.4610 ( 11768 PWs) bands (ev): -45.3718 -45.3718 -45.3718 -45.3718 -45.3602 -45.3602 -45.3602 -45.3602 -24.8882 -24.8882 -24.8882 -24.8882 -17.4795 -17.4795 -17.4795 -17.4795 -17.4631 -17.4631 -17.4631 -17.4631 -17.3234 -17.3234 -17.3234 -17.3234 -17.2868 -17.2868 -17.2868 -17.2868 -17.2656 -17.2656 -17.2656 -17.2656 -17.2271 -17.2271 -17.2271 -17.2271 -13.6647 -13.6647 -13.6647 -13.6647 -12.4800 -12.4800 -12.4800 -12.4800 -12.0845 -12.0845 -12.0845 -12.0845 -8.5841 -8.5841 -8.5841 -8.5841 -8.3663 -8.3663 -8.3663 -8.3663 -8.1779 -8.1779 -8.1779 -8.1779 -0.7725 -0.7725 -0.7725 -0.7725 0.4115 0.4115 0.4115 0.4115 0.4234 0.4234 0.4234 0.4234 0.6519 0.6519 0.6519 0.6519 2.9189 2.9189 2.9189 2.9189 2.9316 2.9316 2.9316 2.9316 3.0407 3.0407 3.0407 3.0407 3.3079 3.3079 3.3079 3.3079 3.9836 3.9836 3.9836 3.9836 10.2416 10.2416 10.2416 10.2416 10.4197 10.4197 10.4197 10.4197 10.8669 10.8669 10.8669 10.8669 11.4013 11.4013 11.4013 11.4013 11.9021 11.9021 11.9021 11.9021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11757 PWs) bands (ev): -45.3775 -45.3775 -45.3707 -45.3707 -45.3611 -45.3611 -45.3548 -45.3548 -24.8962 -24.8962 -24.8820 -24.8820 -17.5212 -17.5212 -17.4984 -17.4984 -17.4790 -17.4790 -17.4475 -17.4475 -17.3516 -17.3516 -17.3300 -17.3300 -17.3140 -17.3140 -17.2849 -17.2849 -17.2704 -17.2704 -17.2238 -17.2238 -17.1811 -17.1811 -17.1810 -17.1810 -13.6972 -13.6972 -13.5731 -13.5731 -12.5682 -12.5682 -12.4658 -12.4658 -12.0373 -12.0373 -12.0131 -12.0131 -8.6557 -8.6557 -8.5868 -8.5868 -8.4196 -8.4196 -8.3618 -8.3618 -8.2946 -8.2946 -8.2218 -8.2218 -0.9900 -0.9900 -0.8400 -0.8400 0.0782 0.0782 0.3423 0.3423 0.5694 0.5694 0.6641 0.6641 0.7592 0.7592 1.0657 1.0657 2.7419 2.7419 2.7828 2.7828 2.8258 2.8258 2.9992 2.9992 3.1862 3.1862 3.3879 3.3879 3.4838 3.4838 3.5620 3.5620 4.2916 4.2916 4.4063 4.4063 7.9983 7.9983 10.1715 10.1715 10.3781 10.3781 10.6471 10.6471 10.7444 10.7444 11.2421 11.2421 11.3858 11.3858 11.8295 11.8295 12.2746 12.2746 12.4526 12.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2305 ( 11779 PWs) bands (ev): -45.3760 -45.3760 -45.3707 -45.3707 -45.3612 -45.3612 -45.3562 -45.3562 -24.8940 -24.8940 -24.8840 -24.8840 -17.5005 -17.5005 -17.4904 -17.4904 -17.4766 -17.4766 -17.4489 -17.4489 -17.3470 -17.3470 -17.3228 -17.3228 -17.3073 -17.3073 -17.2960 -17.2960 -17.2666 -17.2666 -17.2290 -17.2290 -17.2027 -17.2027 -17.1993 -17.1993 -13.6823 -13.6823 -13.5951 -13.5951 -12.5550 -12.5550 -12.4822 -12.4822 -12.0335 -12.0335 -12.0164 -12.0164 -8.6314 -8.6314 -8.5866 -8.5866 -8.4024 -8.4024 -8.3589 -8.3589 -8.2841 -8.2841 -8.2315 -8.2315 -0.9709 -0.9709 -0.8704 -0.8704 0.1125 0.1125 0.2941 0.2941 0.5813 0.5813 0.6730 0.6730 0.7401 0.7401 0.8997 0.8997 2.7248 2.7248 2.7480 2.7480 2.9192 2.9192 3.0545 3.0545 3.1601 3.1601 3.3253 3.3253 3.4928 3.4928 3.5586 3.5586 4.3145 4.3145 4.3970 4.3970 8.5026 8.5026 10.1614 10.1614 10.3550 10.3550 10.8289 10.8289 10.8705 10.8705 10.9941 10.9941 11.6325 11.6325 11.6650 11.6650 11.9539 11.9539 12.2693 12.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4610 ( 11774 PWs) bands (ev): -45.3727 -45.3727 -45.3727 -45.3727 -45.3594 -45.3594 -45.3594 -45.3594 -24.8889 -24.8889 -24.8889 -24.8889 -17.4804 -17.4804 -17.4804 -17.4804 -17.4619 -17.4619 -17.4619 -17.4619 -17.3260 -17.3260 -17.3260 -17.3260 -17.3037 -17.3037 -17.3037 -17.3037 -17.2522 -17.2522 -17.2522 -17.2522 -17.2213 -17.2213 -17.2213 -17.2213 -13.6423 -13.6423 -13.6423 -13.6423 -12.5201 -12.5201 -12.5201 -12.5201 -12.0246 -12.0246 -12.0246 -12.0246 -8.5981 -8.5981 -8.5981 -8.5981 -8.3695 -8.3695 -8.3695 -8.3695 -8.2569 -8.2569 -8.2569 -8.2569 -0.9259 -0.9259 -0.9259 -0.9259 0.1985 0.1985 0.1985 0.1985 0.6635 0.6635 0.6635 0.6635 0.7014 0.7014 0.7014 0.7014 2.7216 2.7216 2.7216 2.7216 3.0631 3.0631 3.0631 3.0631 3.1875 3.1875 3.1875 3.1875 3.5272 3.5272 3.5272 3.5272 4.3625 4.3625 4.3625 4.3625 9.6622 9.6622 9.6622 9.6622 10.3116 10.3116 10.3116 10.3116 11.3690 11.3690 11.3690 11.3690 11.4563 11.4563 11.4563 11.4563 11.8250 11.8250 11.8250 11.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2485-0.0000 ( 11743 PWs) bands (ev): -45.3765 -45.3765 -45.3717 -45.3717 -45.3601 -45.3601 -45.3557 -45.3557 -24.8938 -24.8938 -24.8837 -24.8837 -17.5135 -17.5135 -17.4961 -17.4961 -17.4802 -17.4802 -17.4570 -17.4570 -17.3382 -17.3382 -17.3331 -17.3331 -17.3189 -17.3189 -17.2801 -17.2801 -17.2731 -17.2731 -17.2312 -17.2312 -17.1831 -17.1831 -17.1803 -17.1803 -13.6769 -13.6769 -13.5898 -13.5898 -12.5560 -12.5560 -12.4745 -12.4745 -12.0595 -12.0595 -12.0488 -12.0488 -8.6369 -8.6369 -8.5871 -8.5871 -8.4070 -8.4070 -8.3677 -8.3677 -8.2457 -8.2457 -8.1938 -8.1938 -0.8604 -0.8604 -0.7399 -0.7399 0.1393 0.1393 0.3721 0.3721 0.5954 0.5954 0.6377 0.6377 0.6525 0.6525 1.0129 1.0129 2.7127 2.7127 2.7621 2.7621 2.8820 2.8820 2.9420 2.9420 3.1458 3.1458 3.2445 3.2445 3.3392 3.3392 3.4536 3.4536 4.1381 4.1381 4.2258 4.2258 8.3660 8.3660 9.9316 9.9316 10.4272 10.4272 10.6975 10.6975 10.9689 10.9689 11.1118 11.1118 11.4652 11.4652 11.7491 11.7491 12.1515 12.1515 12.3862 12.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2485 0.2305 ( 11770 PWs) bands (ev): -45.3751 -45.3751 -45.3713 -45.3713 -45.3606 -45.3606 -45.3571 -45.3571 -24.8922 -24.8922 -24.8851 -24.8851 -17.4966 -17.4966 -17.4886 -17.4886 -17.4756 -17.4756 -17.4568 -17.4568 -17.3388 -17.3388 -17.3254 -17.3254 -17.3097 -17.3097 -17.2861 -17.2861 -17.2715 -17.2715 -17.2362 -17.2362 -17.2045 -17.2045 -17.1992 -17.1992 -13.6681 -13.6681 -13.6069 -13.6069 -12.5444 -12.5444 -12.4864 -12.4864 -12.0586 -12.0586 -12.0510 -12.0510 -8.6158 -8.6158 -8.5834 -8.5834 -8.3923 -8.3923 -8.3621 -8.3621 -8.2380 -8.2380 -8.2008 -8.2008 -0.8440 -0.8440 -0.7630 -0.7630 0.1669 0.1669 0.3231 0.3231 0.5632 0.5632 0.5858 0.5858 0.7036 0.7036 0.8948 0.8948 2.6973 2.6973 2.7693 2.7693 2.9024 2.9024 2.9940 2.9940 3.1419 3.1419 3.2339 3.2339 3.3195 3.3195 3.4280 3.4280 4.1587 4.1587 4.2228 4.2228 8.8387 8.8387 10.0944 10.0944 10.3788 10.3788 10.8262 10.8262 11.0555 11.0555 11.1319 11.1319 11.3518 11.3518 11.7663 11.7663 11.9533 11.9533 12.1705 12.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2485-0.4610 ( 11756 PWs) bands (ev): -45.3723 -45.3723 -45.3723 -45.3723 -45.3598 -45.3598 -45.3598 -45.3598 -24.8885 -24.8885 -24.8885 -24.8885 -17.4837 -17.4837 -17.4767 -17.4767 -17.4659 -17.4659 -17.4601 -17.4601 -17.3313 -17.3313 -17.3163 -17.3163 -17.3002 -17.3002 -17.2944 -17.2944 -17.2654 -17.2654 -17.2482 -17.2482 -17.2297 -17.2297 -17.2205 -17.2205 -13.6418 -13.6418 -13.6416 -13.6416 -12.5157 -12.5157 -12.5154 -12.5154 -12.0555 -12.0555 -12.0553 -12.0553 -8.5888 -8.5888 -8.5887 -8.5887 -8.3658 -8.3658 -8.3658 -8.3658 -8.2189 -8.2189 -8.2184 -8.2184 -0.8065 -0.8065 -0.8061 -0.8061 0.2316 0.2316 0.2392 0.2392 0.5383 0.5383 0.5456 0.5456 0.7556 0.7556 0.7563 0.7563 2.7220 2.7220 2.7250 2.7250 2.9925 2.9925 2.9955 2.9955 3.1724 3.1724 3.1735 3.1735 3.3550 3.3550 3.3592 3.3592 4.1990 4.1990 4.1993 4.1993 9.9232 9.9232 9.9243 9.9243 10.3705 10.3705 10.3706 10.3706 11.2705 11.2705 11.2706 11.2706 11.4502 11.4502 11.4513 11.4513 11.7935 11.7935 11.7942 11.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4970 0.0000 ( 11766 PWs) bands (ev): -45.3741 -45.3741 -45.3741 -45.3741 -45.3579 -45.3579 -45.3579 -45.3579 -24.8884 -24.8884 -24.8884 -24.8884 -17.4990 -17.4990 -17.4990 -17.4990 -17.4747 -17.4747 -17.4747 -17.4747 -17.3322 -17.3322 -17.3322 -17.3322 -17.3053 -17.3053 -17.3053 -17.3053 -17.2504 -17.2504 -17.2504 -17.2504 -17.1822 -17.1822 -17.1822 -17.1822 -13.6319 -13.6319 -13.6319 -13.6319 -12.5107 -12.5107 -12.5107 -12.5107 -12.0854 -12.0854 -12.0854 -12.0854 -8.6036 -8.6036 -8.6036 -8.6036 -8.3843 -8.3843 -8.3843 -8.3843 -8.1798 -8.1798 -8.1798 -8.1798 -0.6870 -0.6870 -0.6870 -0.6870 0.3673 0.3673 0.3673 0.3673 0.4760 0.4760 0.4760 0.4760 0.8460 0.8460 0.8460 0.8460 2.7626 2.7626 2.7626 2.7626 2.7783 2.7783 2.7783 2.7783 3.0737 3.0737 3.0737 3.0737 3.3657 3.3657 3.3657 3.3657 4.0325 4.0325 4.0325 4.0325 9.1595 9.1595 9.1595 9.1595 10.5684 10.5684 10.5684 10.5684 11.2768 11.2768 11.2768 11.2768 11.6764 11.6764 11.6764 11.6764 11.9335 11.9335 11.9335 11.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4970 0.2305 ( 11772 PWs) bands (ev): -45.3731 -45.3731 -45.3731 -45.3731 -45.3590 -45.3590 -45.3590 -45.3590 -24.8883 -24.8883 -24.8883 -24.8883 -17.4890 -17.4890 -17.4888 -17.4888 -17.4707 -17.4707 -17.4699 -17.4699 -17.3305 -17.3305 -17.3291 -17.3291 -17.2994 -17.2994 -17.2975 -17.2975 -17.2566 -17.2566 -17.2543 -17.2543 -17.2037 -17.2037 -17.2014 -17.2014 -13.6367 -13.6367 -13.6367 -13.6367 -12.5090 -12.5090 -12.5089 -12.5089 -12.0874 -12.0874 -12.0874 -12.0874 -8.5920 -8.5920 -8.5903 -8.5903 -8.3748 -8.3748 -8.3730 -8.3730 -8.1795 -8.1795 -8.1794 -8.1794 -0.6855 -0.6855 -0.6853 -0.6853 0.3464 0.3464 0.3464 0.3464 0.4511 0.4511 0.4511 0.4511 0.8051 0.8051 0.8060 0.8060 2.7472 2.7472 2.7483 2.7483 2.8130 2.8130 2.8143 2.8143 3.0743 3.0743 3.0767 3.0767 3.3413 3.3413 3.3432 3.3432 4.0413 4.0413 4.0415 4.0415 9.5382 9.5382 9.5421 9.5421 10.5567 10.5567 10.5585 10.5585 11.4017 11.4017 11.4060 11.4060 11.4895 11.4895 11.4900 11.4900 11.8940 11.8940 11.8963 11.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4970-0.4610 ( 11796 PWs) bands (ev): -45.3718 -45.3718 -45.3718 -45.3718 -45.3602 -45.3602 -45.3602 -45.3602 -24.8882 -24.8882 -24.8882 -24.8882 -17.4809 -17.4809 -17.4809 -17.4809 -17.4633 -17.4633 -17.4633 -17.4633 -17.3235 -17.3235 -17.3235 -17.3235 -17.2874 -17.2874 -17.2874 -17.2874 -17.2649 -17.2649 -17.2649 -17.2649 -17.2272 -17.2272 -17.2272 -17.2272 -13.6415 -13.6415 -13.6415 -13.6415 -12.5072 -12.5072 -12.5072 -12.5072 -12.0894 -12.0894 -12.0894 -12.0894 -8.5803 -8.5803 -8.5803 -8.5803 -8.3622 -8.3622 -8.3622 -8.3622 -8.1789 -8.1789 -8.1789 -8.1789 -0.6831 -0.6831 -0.6831 -0.6831 0.3087 0.3087 0.3087 0.3087 0.4396 0.4396 0.4396 0.4396 0.7675 0.7675 0.7675 0.7675 2.7444 2.7444 2.7444 2.7444 2.8441 2.8441 2.8441 2.8441 3.0765 3.0765 3.0765 3.0765 3.3166 3.3166 3.3166 3.3166 4.0493 4.0493 4.0493 4.0493 10.2153 10.2153 10.2153 10.2153 10.4987 10.4987 10.4987 10.4987 10.9937 10.9937 10.9937 10.9937 11.4635 11.4635 11.4635 11.4635 11.8304 11.8304 11.8304 11.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11744 PWs) bands (ev): -45.3775 -45.3775 -45.3707 -45.3707 -45.3611 -45.3611 -45.3548 -45.3548 -24.8962 -24.8962 -24.8819 -24.8819 -17.5197 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-17.2028 -17.2028 -17.1993 -17.1993 -13.6334 -13.6334 -13.6036 -13.6036 -12.5971 -12.5971 -12.4940 -12.4940 -12.0347 -12.0347 -12.0118 -12.0118 -8.6311 -8.6311 -8.5838 -8.5838 -8.4013 -8.4013 -8.3555 -8.3555 -8.2895 -8.2895 -8.2353 -8.2353 -0.8702 -0.8702 -0.8110 -0.8110 0.2171 0.2171 0.3202 0.3202 0.6792 0.6792 0.6812 0.6812 0.7155 0.7155 0.7822 0.7822 2.5421 2.5421 2.5846 2.5846 2.7104 2.7104 3.1048 3.1048 3.1427 3.1427 3.3877 3.3877 3.4402 3.4402 3.5623 3.5623 4.3785 4.3785 4.4966 4.4966 9.4359 9.4359 9.4893 9.4893 10.3679 10.3679 10.7031 10.7031 10.7277 10.7277 11.3441 11.3441 11.4311 11.4311 11.7700 11.7700 11.9452 11.9452 12.0067 12.0067 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 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-8.3676 -8.3676 -8.3676 -8.3676 -8.2615 -8.2615 -8.2615 -8.2615 -0.8366 -0.8366 -0.8366 -0.8366 0.2542 0.2542 0.2542 0.2542 0.6717 0.6717 0.6717 0.6717 0.6759 0.6759 0.6759 0.6759 2.5755 2.5755 2.5755 2.5755 2.9226 2.9226 2.9226 2.9226 3.2560 3.2560 3.2560 3.2560 3.4974 3.4974 3.4974 3.4974 4.4374 4.4374 4.4374 4.4374 10.2255 10.2255 10.2255 10.2255 10.2675 10.2675 10.2675 10.2675 11.2678 11.2678 11.2678 11.2678 11.3321 11.3321 11.3321 11.3321 11.6537 11.6537 11.6537 11.6537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2485 0.0000 ( 11780 PWs) bands (ev): -45.3765 -45.3765 -45.3717 -45.3717 -45.3602 -45.3602 -45.3557 -45.3557 -24.8938 -24.8938 -24.8837 -24.8837 -17.5122 -17.5122 -17.4973 -17.4973 -17.4806 -17.4806 -17.4585 -17.4585 -17.3386 -17.3386 -17.3333 -17.3333 -17.3188 -17.3188 -17.2807 -17.2807 -17.2730 -17.2730 -17.2313 -17.2313 -17.1832 -17.1832 -17.1803 -17.1803 -13.6245 -13.6245 -13.5981 -13.5981 -12.6027 -12.6027 -12.4872 -12.4872 -12.0610 -12.0610 -12.0473 -12.0473 -8.6347 -8.6347 -8.5830 -8.5830 -8.4040 -8.4040 -8.3624 -8.3624 -8.2493 -8.2493 -8.1956 -8.1956 -0.7555 -0.7555 -0.6933 -0.6933 0.2400 0.2400 0.3681 0.3681 0.5766 0.5766 0.5888 0.5888 0.8259 0.8259 0.9023 0.9023 2.5239 2.5239 2.5996 2.5996 2.6804 2.6804 2.8187 2.8187 3.1857 3.1857 3.3501 3.3501 3.3752 3.3752 3.4734 3.4734 4.2043 4.2043 4.3265 4.3265 9.2006 9.2006 9.2787 9.2787 10.4480 10.4480 10.6772 10.6772 10.7955 10.7955 10.9018 10.9018 11.4253 11.4253 11.6894 11.6894 12.1173 12.1173 12.3156 12.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2485 0.2305 ( 11772 PWs) bands (ev): -45.3751 -45.3751 -45.3713 -45.3713 -45.3606 -45.3606 -45.3571 -45.3571 -24.8922 -24.8922 -24.8851 -24.8851 -17.4956 -17.4956 -17.4900 -17.4900 -17.4759 -17.4759 -17.4582 -17.4582 -17.3393 -17.3393 -17.3253 -17.3253 -17.3093 -17.3093 -17.2867 -17.2867 -17.2715 -17.2715 -17.2362 -17.2362 -17.2045 -17.2045 -17.1992 -17.1992 -13.6243 -13.6243 -13.6060 -13.6060 -12.5854 -12.5854 -12.5031 -12.5031 -12.0603 -12.0603 -12.0508 -12.0508 -8.6140 -8.6140 -8.5798 -8.5798 -8.3894 -8.3894 -8.3578 -8.3578 -8.2413 -8.2413 -8.2029 -8.2029 -0.7432 -0.7432 -0.6989 -0.6989 0.2397 0.2397 0.3230 0.3230 0.5445 0.5445 0.5544 0.5544 0.8099 0.8099 0.8543 0.8543 2.5413 2.5413 2.6236 2.6236 2.6698 2.6698 2.9101 2.9101 3.1760 3.1760 3.3244 3.3244 3.3402 3.3402 3.4271 3.4271 4.2234 4.2234 4.3102 4.3102 9.5806 9.5806 9.5933 9.5933 10.4143 10.4143 10.7133 10.7133 10.8454 10.8454 11.1908 11.1908 11.6167 11.6167 11.7075 11.7075 11.8967 11.8967 11.9983 11.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2485-0.4610 ( 11792 PWs) bands (ev): -45.3723 -45.3723 -45.3723 -45.3723 -45.3598 -45.3598 -45.3598 -45.3598 -24.8885 -24.8885 -24.8885 -24.8885 -17.4851 -17.4851 -17.4760 -17.4760 -17.4679 -17.4679 -17.4600 -17.4600 -17.3319 -17.3319 -17.3160 -17.3160 -17.3003 -17.3003 -17.2940 -17.2940 -17.2659 -17.2659 -17.2480 -17.2480 -17.2300 -17.2300 -17.2206 -17.2206 -13.6190 -13.6190 -13.6189 -13.6189 -12.5437 -12.5437 -12.5434 -12.5434 -12.0572 -12.0572 -12.0569 -12.0569 -8.5872 -8.5872 -8.5855 -8.5855 -8.3629 -8.3629 -8.3628 -8.3628 -8.2220 -8.2220 -8.2208 -8.2208 -0.7175 -0.7175 -0.7170 -0.7170 0.2502 0.2502 0.2582 0.2582 0.5110 0.5110 0.5204 0.5204 0.8044 0.8044 0.8051 0.8051 2.5662 2.5662 2.5674 2.5674 2.8674 2.8674 2.8712 2.8712 3.2300 3.2300 3.2349 3.2349 3.3377 3.3377 3.3460 3.3460 4.2679 4.2679 4.2681 4.2681 10.2151 10.2151 10.2151 10.2151 10.4097 10.4097 10.4101 10.4101 11.2688 11.2688 11.2689 11.2689 11.4412 11.4412 11.4416 11.4416 11.6261 11.6261 11.6282 11.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4970 0.0000 ( 11836 PWs) bands (ev): -45.3742 -45.3742 -45.3742 -45.3742 -45.3580 -45.3580 -45.3580 -45.3580 -24.8884 -24.8884 -24.8884 -24.8884 -17.4986 -17.4986 -17.4986 -17.4986 -17.4764 -17.4764 -17.4764 -17.4764 -17.3322 -17.3322 -17.3322 -17.3322 -17.3057 -17.3057 -17.3057 -17.3057 -17.2505 -17.2505 -17.2505 -17.2505 -17.1823 -17.1823 -17.1823 -17.1823 -13.6073 -13.6073 -13.6073 -13.6073 -12.5443 -12.5443 -12.5443 -12.5443 -12.0863 -12.0863 -12.0863 -12.0863 -8.5996 -8.5996 -8.5996 -8.5996 -8.3784 -8.3784 -8.3784 -8.3784 -8.1806 -8.1806 -8.1806 -8.1806 -0.5985 -0.5985 -0.5985 -0.5985 0.3378 0.3378 0.3378 0.3378 0.4818 0.4818 0.4818 0.4818 0.9041 0.9041 0.9041 0.9041 2.5906 2.5906 2.5906 2.5906 2.6384 2.6384 2.6384 2.6384 3.0782 3.0782 3.0782 3.0782 3.4549 3.4549 3.4549 3.4549 4.1053 4.1053 4.1053 4.1053 9.3782 9.3782 9.3782 9.3782 10.5865 10.5865 10.5865 10.5865 10.8983 10.8983 10.8983 10.8983 11.5993 11.5993 11.5993 11.5993 11.9038 11.9038 11.9038 11.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4970 0.2305 ( 11772 PWs) bands (ev): -45.3731 -45.3731 -45.3731 -45.3731 -45.3590 -45.3590 -45.3590 -45.3590 -24.8883 -24.8883 -24.8883 -24.8883 -17.4892 -17.4892 -17.4888 -17.4888 -17.4716 -17.4716 -17.4714 -17.4714 -17.3308 -17.3308 -17.3286 -17.3286 -17.2999 -17.2999 -17.2975 -17.2975 -17.2564 -17.2564 -17.2540 -17.2540 -17.2037 -17.2037 -17.2014 -17.2014 -13.6122 -13.6122 -13.6122 -13.6122 -12.5400 -12.5400 -12.5399 -12.5399 -12.0903 -12.0903 -12.0902 -12.0902 -8.5883 -8.5883 -8.5865 -8.5865 -8.3699 -8.3699 -8.3679 -8.3679 -8.1803 -8.1803 -8.1802 -8.1802 -0.5953 -0.5953 -0.5950 -0.5950 0.2883 0.2883 0.2887 0.2887 0.4735 0.4735 0.4740 0.4740 0.8803 0.8803 0.8812 0.8812 2.5660 2.5660 2.5683 2.5683 2.6966 2.6966 2.6999 2.6999 3.0934 3.0934 3.0945 3.0945 3.3967 3.3967 3.3978 3.3978 4.1066 4.1066 4.1071 4.1071 9.6979 9.6979 9.7027 9.7027 10.5564 10.5564 10.5583 10.5583 11.1736 11.1736 11.1769 11.1769 11.6003 11.6003 11.6019 11.6019 11.7494 11.7494 11.7502 11.7502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4970-0.4610 ( 11808 PWs) bands (ev): -45.3718 -45.3718 -45.3718 -45.3718 -45.3602 -45.3602 -45.3602 -45.3602 -24.8882 -24.8882 -24.8882 -24.8882 -17.4823 -17.4823 -17.4823 -17.4823 -17.4635 -17.4635 -17.4635 -17.4635 -17.3236 -17.3236 -17.3236 -17.3236 -17.2878 -17.2878 -17.2878 -17.2878 -17.2642 -17.2642 -17.2642 -17.2642 -17.2274 -17.2274 -17.2274 -17.2274 -13.6171 -13.6171 -13.6171 -13.6171 -12.5356 -12.5356 -12.5356 -12.5356 -12.0943 -12.0943 -12.0943 -12.0943 -8.5766 -8.5766 -8.5766 -8.5766 -8.3580 -8.3580 -8.3580 -8.3580 -8.1797 -8.1797 -8.1797 -8.1797 -0.5913 -0.5913 -0.5913 -0.5913 0.2340 0.2340 0.2340 0.2340 0.4693 0.4693 0.4693 0.4693 0.8572 0.8572 0.8572 0.8572 2.5582 2.5582 2.5582 2.5582 2.7571 2.7571 2.7571 2.7571 3.1190 3.1190 3.1190 3.1190 3.3194 3.3194 3.3194 3.3194 4.1078 4.1078 4.1078 4.1078 10.1914 10.1914 10.1914 10.1914 10.5784 10.5784 10.5784 10.5784 11.2241 11.2241 11.2241 11.2241 11.5810 11.5810 11.5810 11.5810 11.6375 11.6375 11.6375 11.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2956 ev ! total energy = -715.07310651 Ry Harris-Foulkes estimate = -715.07310651 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -412.69230754 Ry hartree contribution = 248.59825305 Ry xc contribution = -133.34515907 Ry ewald contribution = -417.63389295 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KNa2BO3.save init_run : 4.83s CPU 4.99s WALL ( 1 calls) electrons : 162.21s CPU 163.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.27s CPU 4.34s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 144.48s CPU 145.99s WALL ( 10 calls) sum_band : 16.75s CPU 16.86s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 0.84s CPU 0.90s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.45s WALL ( 567 calls) cegterg : 140.34s CPU 141.71s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.05s WALL ( 270 calls) addusdens : 0.72s CPU 0.72s WALL ( 10 calls) Called by *egterg: h_psi : 81.45s CPU 82.24s WALL ( 1495 calls) s_psi : 5.43s CPU 5.56s WALL ( 1495 calls) g_psi : 0.24s CPU 0.24s WALL ( 1198 calls) cdiaghg : 34.17s CPU 34.67s WALL ( 1468 calls) cegterg:over : 7.50s CPU 7.50s WALL ( 1198 calls) cegterg:upda : 7.40s CPU 7.42s WALL ( 1198 calls) cegterg:last : 2.16s CPU 2.19s WALL ( 270 calls) cdiaghg:chol : 2.13s CPU 2.13s WALL ( 1468 calls) cdiaghg:inve : 1.63s CPU 1.59s WALL ( 1468 calls) cdiaghg:para : 2.77s CPU 2.93s WALL ( 2936 calls) Called by h_psi: h_psi:vloc : 68.12s CPU 68.92s WALL ( 1495 calls) h_psi:vnl : 12.93s CPU 12.90s WALL ( 1495 calls) add_vuspsi : 6.10s CPU 6.11s WALL ( 1495 calls) General routines calbec : 9.06s CPU 9.07s WALL ( 1765 calls) fft : 0.18s CPU 0.15s WALL ( 325 calls) ffts : 0.01s CPU 0.03s WALL ( 84 calls) fftw : 75.41s CPU 76.11s WALL ( 426960 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 25.84s CPU 26.64s WALL ( 427369 calls) PWSCF : 2m54.10s CPU 2m58.68s WALL This run was terminated on: 14:32:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=