Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 132 76 21 5961 2622 380 Max 133 77 22 5964 2656 383 Sum 9531 5531 1521 429225 189873 27443 bravais-lattice index = 14 lattice parameter (alat) = 19.6179 a.u. unit-cell volume = 4359.9098 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.617860 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.638728 celldm(5)= -0.638728 celldm(6)= 0.277455 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.277455 0.960739 0.000000 ) a(3) = ( -0.638728 -0.480369 0.601059 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.288794 0.831865 ) b(2) = ( 0.000000 1.040866 0.831865 ) b(3) = ( 0.000000 0.000000 1.663729 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.6387276 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4803693 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.6387276 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4803693 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4159323), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8318645), wk = 0.0277778 k( 4) = ( 0.0000000 0.3469553 0.2772882), wk = 0.0555556 k( 5) = ( 0.0000000 0.3469553 0.6932204), wk = 0.0555556 k( 6) = ( 0.0000000 0.3469553 -0.5545763), wk = 0.0555556 k( 7) = ( 0.0000000 0.3469553 -0.1386441), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0962645 0.2772882), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0962645 0.6932204), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0962645 -0.5545763), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0962645 -0.1386441), wk = 0.0555556 k( 12) = ( 0.3333333 0.2506908 0.5545763), wk = 0.0555556 k( 13) = ( 0.3333333 0.2506908 0.9705086), wk = 0.0555556 k( 14) = ( 0.3333333 0.2506908 -0.2772882), wk = 0.0555556 k( 15) = ( 0.3333333 0.2506908 0.1386441), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4432198 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4432198 0.4159323), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4432198 -0.8318645), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 429225 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 189873 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 678, 168) NL pseudopotentials 3.00 Mb ( 339, 580) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 5961) G-vector shells 0.02 Mb ( 2844) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.95 Mb ( 678, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.97 Mb ( 580, 2, 168) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 139.82251, renormalised to 140.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 135.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 59.5 secs total energy = -804.04377804 Ry Harris-Foulkes estimate = -806.12533791 Ry estimated scf accuracy < 2.66238207 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 5.9 total cpu time spent up to now is 99.7 secs total energy = -800.75944575 Ry Harris-Foulkes estimate = -809.11660170 Ry estimated scf accuracy < 31.60167578 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 5.0 total cpu time spent up to now is 142.0 secs total energy = -805.65914350 Ry Harris-Foulkes estimate = -805.88958573 Ry estimated scf accuracy < 0.90617898 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 170.1 secs total energy = -805.67542248 Ry Harris-Foulkes estimate = -805.72565785 Ry estimated scf accuracy < 0.32498727 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 1.1 total cpu time spent up to now is 196.2 secs total energy = -805.62916496 Ry Harris-Foulkes estimate = -805.68377900 Ry estimated scf accuracy < 0.18240237 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 5.2 total cpu time spent up to now is 228.4 secs total energy = -805.64472688 Ry Harris-Foulkes estimate = -805.64936694 Ry estimated scf accuracy < 0.01280829 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-06, avg # of iterations = 7.9 total cpu time spent up to now is 277.5 secs total energy = -805.64777797 Ry Harris-Foulkes estimate = -805.64806208 Ry estimated scf accuracy < 0.00130315 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-07, avg # of iterations = 2.3 total cpu time spent up to now is 308.5 secs total energy = -805.64791130 Ry Harris-Foulkes estimate = -805.64792337 Ry estimated scf accuracy < 0.00007253 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-08, avg # of iterations = 3.4 total cpu time spent up to now is 345.3 secs total energy = -805.64793158 Ry Harris-Foulkes estimate = -805.64793473 Ry estimated scf accuracy < 0.00001035 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-09, avg # of iterations = 2.6 total cpu time spent up to now is 377.9 secs total energy = -805.64793203 Ry Harris-Foulkes estimate = -805.64793380 Ry estimated scf accuracy < 0.00000554 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 2.9 total cpu time spent up to now is 406.9 secs total energy = -805.64793241 Ry Harris-Foulkes estimate = -805.64793257 Ry estimated scf accuracy < 0.00000039 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 4.0 total cpu time spent up to now is 446.8 secs total energy = -805.64793257 Ry Harris-Foulkes estimate = -805.64793264 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 472.9 secs total energy = -805.64793258 Ry Harris-Foulkes estimate = -805.64793259 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 4.0 total cpu time spent up to now is 508.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23759 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9216 -20.9216 -20.8690 -20.8690 -20.8611 -20.8611 -20.8515 -20.8515 -20.8514 -20.8514 -20.8399 -20.8399 -20.8173 -20.8173 -20.8173 -20.8173 -10.7338 -10.7338 -10.7194 -10.7194 -7.6881 -7.6881 -7.6643 -7.6643 -7.6117 -7.6117 -7.5990 -7.5990 -7.5791 -7.5791 -7.5467 -7.5467 -7.5329 -7.5329 -7.3818 -7.3818 -7.3260 -7.3260 -7.2967 -7.2967 -7.2737 -7.2737 -7.2502 -7.2502 -7.2476 -7.2476 -7.1901 -7.1901 -5.8969 -5.8969 -5.8883 -5.8883 -5.7219 -5.7219 -5.6863 -5.6863 -5.6772 -5.6772 -5.6553 -5.6553 -5.6144 -5.6144 -5.4748 -5.4748 -5.4714 -5.4714 -5.4330 -5.4330 -5.4243 -5.4243 -5.4072 -5.4072 -5.3383 -5.3383 -5.3218 -5.3218 -5.0167 -5.0167 -5.0077 -5.0077 -2.3778 -2.3778 -2.2453 -2.2453 -0.8827 -0.8827 -0.7226 -0.7226 -0.5347 -0.5347 -0.5179 -0.5179 3.7903 3.7903 3.9393 3.9393 3.9570 3.9570 3.9962 3.9962 4.0560 4.0560 4.0932 4.0932 4.3135 4.3135 4.4446 4.4446 4.8396 4.8396 4.9969 4.9969 5.1630 5.1630 5.2591 5.2591 5.3407 5.3407 5.4787 5.4787 5.5551 5.5551 5.6584 5.6584 5.8359 5.8359 6.0126 6.0126 6.0835 6.0835 6.1430 6.1430 6.3388 6.3388 6.5843 6.5843 8.1714 8.1714 8.3227 8.3227 8.3482 8.3482 8.5267 8.5267 8.5837 8.5837 8.6790 8.6790 8.7052 8.7052 8.7113 8.7113 9.0234 9.0234 9.0418 9.0418 9.0957 9.0957 9.1357 9.1357 9.1905 9.1905 9.2056 9.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4159 ( 23724 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9128 -20.9128 -20.8890 -20.8890 -20.8600 -20.8600 -20.8515 -20.8515 -20.8447 -20.8447 -20.8276 -20.8276 -20.8263 -20.8263 -20.8173 -20.8173 -10.7299 -10.7299 -10.7232 -10.7232 -7.6791 -7.6791 -7.6518 -7.6518 -7.6388 -7.6388 -7.5942 -7.5942 -7.5531 -7.5531 -7.5433 -7.5433 -7.5292 -7.5292 -7.4319 -7.4319 -7.3157 -7.3157 -7.2908 -7.2908 -7.2648 -7.2648 -7.2547 -7.2547 -7.2274 -7.2274 -7.2125 -7.2125 -5.8835 -5.8835 -5.8424 -5.8424 -5.7838 -5.7838 -5.6897 -5.6897 -5.6757 -5.6757 -5.6375 -5.6375 -5.5315 -5.5315 -5.5192 -5.5192 -5.5097 -5.5097 -5.4399 -5.4399 -5.4219 -5.4219 -5.3916 -5.3916 -5.3853 -5.3853 -5.3265 -5.3265 -5.0123 -5.0123 -5.0076 -5.0076 -2.3108 -2.3108 -2.2308 -2.2308 -0.8596 -0.8596 -0.7682 -0.7682 -0.5617 -0.5617 -0.5450 -0.5450 3.8211 3.8211 3.8849 3.8849 3.9777 3.9777 3.9965 3.9965 4.0305 4.0305 4.0540 4.0540 4.4343 4.4343 4.4824 4.4824 4.8062 4.8062 4.8509 4.8509 5.0006 5.0006 5.2147 5.2147 5.4842 5.4842 5.5689 5.5689 5.7195 5.7195 5.7458 5.7458 5.8367 5.8367 5.9329 5.9329 6.0889 6.0889 6.1864 6.1864 6.3067 6.3067 6.5437 6.5437 7.5941 7.5941 8.2426 8.2426 8.2697 8.2697 8.4249 8.4249 8.5529 8.5529 8.5916 8.5916 8.6345 8.6345 8.8137 8.8137 8.8358 8.8358 8.9331 8.9331 9.0499 9.0499 9.1631 9.1631 9.2367 9.2367 9.4141 9.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8319 ( 23762 PWs) bands (ev): -23.8091 -23.8091 -23.8091 -23.8091 -20.9022 -20.9022 -20.9005 -20.9005 -20.8530 -20.8530 -20.8516 -20.8516 -20.8453 -20.8453 -20.8435 -20.8435 -20.8173 -20.8173 -20.8159 -20.8159 -10.7271 -10.7271 -10.7259 -10.7259 -7.6777 -7.6777 -7.6594 -7.6594 -7.6216 -7.6216 -7.5918 -7.5918 -7.5405 -7.5405 -7.5236 -7.5236 -7.5177 -7.5177 -7.4914 -7.4914 -7.3183 -7.3183 -7.2746 -7.2746 -7.2619 -7.2619 -7.2595 -7.2595 -7.2461 -7.2461 -7.2032 -7.2032 -5.8744 -5.8744 -5.8353 -5.8353 -5.7158 -5.7158 -5.6941 -5.6941 -5.6866 -5.6866 -5.6520 -5.6520 -5.5569 -5.5569 -5.5535 -5.5535 -5.4959 -5.4959 -5.4959 -5.4959 -5.4155 -5.4155 -5.3939 -5.3939 -5.3517 -5.3517 -5.3340 -5.3340 -5.0224 -5.0224 -5.0017 -5.0017 -2.2521 -2.2521 -2.2026 -2.2026 -0.8375 -0.8375 -0.8133 -0.8133 -0.5941 -0.5941 -0.5788 -0.5788 3.9020 3.9020 3.9507 3.9507 4.0042 4.0042 4.0156 4.0156 4.0420 4.0420 4.0902 4.0902 4.3749 4.3749 4.6126 4.6126 4.6215 4.6215 4.7809 4.7809 4.8506 4.8506 5.0197 5.0197 5.4310 5.4310 5.6568 5.6568 5.6966 5.6966 5.8149 5.8149 5.9630 5.9630 6.0006 6.0006 6.0155 6.0155 6.0393 6.0393 6.4147 6.4147 6.5478 6.5478 7.9822 7.9822 8.0139 8.0139 8.1087 8.1087 8.1556 8.1556 8.2489 8.2489 8.5478 8.5478 8.7979 8.7979 9.0286 9.0286 9.1284 9.1284 9.1837 9.1837 9.2343 9.2343 9.3938 9.3938 9.4949 9.4949 9.5436 9.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3470 0.2773 ( 23728 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9125 -20.9125 -20.8897 -20.8897 -20.8600 -20.8600 -20.8561 -20.8561 -20.8354 -20.8354 -20.8321 -20.8321 -20.8217 -20.8217 -20.8217 -20.8217 -10.7301 -10.7301 -10.7230 -10.7230 -7.6727 -7.6727 -7.6568 -7.6568 -7.6306 -7.6306 -7.6139 -7.6139 -7.5443 -7.5443 -7.5402 -7.5402 -7.5237 -7.5237 -7.4394 -7.4394 -7.3129 -7.3129 -7.2930 -7.2930 -7.2625 -7.2625 -7.2506 -7.2506 -7.2336 -7.2336 -7.2122 -7.2122 -5.8590 -5.8590 -5.8556 -5.8556 -5.7629 -5.7629 -5.7562 -5.7562 -5.6694 -5.6694 -5.5936 -5.5936 -5.5610 -5.5610 -5.5125 -5.5125 -5.4963 -5.4963 -5.4407 -5.4407 -5.4223 -5.4223 -5.3985 -5.3985 -5.3752 -5.3752 -5.3468 -5.3468 -5.0114 -5.0114 -5.0040 -5.0040 -2.3000 -2.3000 -2.2340 -2.2340 -0.8587 -0.8587 -0.7719 -0.7719 -0.5485 -0.5485 -0.5365 -0.5365 3.8031 3.8031 3.8375 3.8375 3.9124 3.9124 3.9917 3.9917 4.0229 4.0229 4.1160 4.1160 4.4629 4.4629 4.4787 4.4787 4.8083 4.8083 4.8803 4.8803 5.0851 5.0851 5.1813 5.1813 5.4476 5.4476 5.5552 5.5552 5.6386 5.6386 5.7631 5.7631 5.8468 5.8468 5.9855 5.9855 6.1042 6.1042 6.1481 6.1481 6.2907 6.2907 6.4647 6.4647 7.7171 7.7171 7.8012 7.8012 8.4505 8.4505 8.5151 8.5151 8.5864 8.5864 8.6167 8.6167 8.7248 8.7248 8.7506 8.7506 8.7865 8.7865 8.8864 8.8864 9.1444 9.1444 9.1702 9.1702 9.4923 9.4923 9.7223 9.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3470 0.6932 ( 23735 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9052 -20.9052 -20.8982 -20.8982 -20.8571 -20.8571 -20.8552 -20.8552 -20.8412 -20.8412 -20.8332 -20.8332 -20.8218 -20.8218 -20.8174 -20.8174 -10.7282 -10.7282 -10.7248 -10.7248 -7.6696 -7.6696 -7.6576 -7.6576 -7.6331 -7.6331 -7.6042 -7.6042 -7.5380 -7.5380 -7.5325 -7.5325 -7.5055 -7.5055 -7.4831 -7.4831 -7.3077 -7.3077 -7.2956 -7.2956 -7.2596 -7.2596 -7.2544 -7.2544 -7.2325 -7.2325 -7.2130 -7.2130 -5.8505 -5.8505 -5.8418 -5.8418 -5.7686 -5.7686 -5.7396 -5.7396 -5.6351 -5.6351 -5.6241 -5.6241 -5.5675 -5.5675 -5.5516 -5.5516 -5.4953 -5.4953 -5.4570 -5.4570 -5.4193 -5.4193 -5.4014 -5.4014 -5.3656 -5.3656 -5.3445 -5.3445 -5.0180 -5.0180 -5.0000 -5.0000 -2.2470 -2.2470 -2.2284 -2.2284 -0.8361 -0.8361 -0.8105 -0.8105 -0.5669 -0.5669 -0.5616 -0.5616 3.8032 3.8032 3.8863 3.8863 3.9987 3.9987 4.0160 4.0160 4.0280 4.0280 4.0725 4.0725 4.4653 4.4653 4.5017 4.5017 4.7169 4.7169 4.8277 4.8277 4.9486 4.9486 5.0987 5.0987 5.4969 5.4969 5.5639 5.5639 5.7287 5.7287 5.7822 5.7822 5.8767 5.8767 5.9635 5.9635 6.0646 6.0646 6.1389 6.1389 6.3027 6.3027 6.4628 6.4628 7.7485 7.7485 7.8955 7.8955 8.2849 8.2849 8.3241 8.3241 8.4263 8.4263 8.4882 8.4882 8.7218 8.7218 8.8235 8.8235 9.0875 9.0875 9.1373 9.1373 9.3396 9.3396 9.4263 9.4263 9.5268 9.5268 9.6697 9.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3470-0.5546 ( 23721 PWs) bands (ev): -23.8090 -23.8090 -23.8090 -23.8090 -20.9024 -20.9024 -20.9016 -20.9016 -20.8579 -20.8579 -20.8570 -20.8570 -20.8341 -20.8341 -20.8333 -20.8333 -20.8217 -20.8217 -20.8210 -20.8210 -10.7268 -10.7268 -10.7262 -10.7262 -7.6673 -7.6673 -7.6547 -7.6547 -7.6370 -7.6370 -7.6117 -7.6117 -7.5408 -7.5408 -7.5349 -7.5349 -7.5003 -7.5003 -7.4781 -7.4781 -7.3050 -7.3050 -7.2975 -7.2975 -7.2572 -7.2572 -7.2545 -7.2545 -7.2290 -7.2290 -7.2181 -7.2181 -5.8514 -5.8514 -5.8313 -5.8313 -5.7835 -5.7835 -5.7617 -5.7617 -5.6245 -5.6245 -5.6083 -5.6083 -5.5624 -5.5624 -5.5556 -5.5556 -5.4798 -5.4798 -5.4593 -5.4593 -5.4140 -5.4140 -5.4078 -5.4078 -5.3719 -5.3719 -5.3485 -5.3485 -5.0135 -5.0135 -5.0025 -5.0025 -2.2534 -2.2534 -2.2386 -2.2386 -0.8234 -0.8234 -0.8189 -0.8189 -0.5612 -0.5612 -0.5536 -0.5536 3.7998 3.7998 3.8280 3.8280 3.9921 3.9921 4.0091 4.0091 4.0348 4.0348 4.0551 4.0551 4.4805 4.4805 4.4973 4.4973 4.7649 4.7649 4.8289 4.8289 5.0691 5.0691 5.1025 5.1025 5.4807 5.4807 5.5442 5.5442 5.7195 5.7195 5.7681 5.7681 5.8979 5.8979 5.9887 5.9887 6.0655 6.0655 6.1451 6.1451 6.3347 6.3347 6.3891 6.3891 7.6831 7.6831 7.7560 7.7560 8.3491 8.3491 8.4012 8.4012 8.5146 8.5146 8.5664 8.5664 8.6868 8.6868 8.7560 8.7560 8.9671 8.9671 9.0312 9.0312 9.3102 9.3102 9.3720 9.3720 9.6081 9.6081 9.6875 9.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3470-0.1386 ( 23719 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9158 -20.9158 -20.8841 -20.8841 -20.8602 -20.8602 -20.8542 -20.8542 -20.8419 -20.8419 -20.8332 -20.8332 -20.8216 -20.8216 -20.8182 -20.8182 -10.7316 -10.7316 -10.7215 -10.7215 -7.6787 -7.6787 -7.6576 -7.6576 -7.6276 -7.6276 -7.6048 -7.6048 -7.5527 -7.5527 -7.5413 -7.5413 -7.5300 -7.5300 -7.4245 -7.4245 -7.3201 -7.3201 -7.2898 -7.2898 -7.2662 -7.2662 -7.2509 -7.2509 -7.2361 -7.2361 -7.2063 -7.2063 -5.8734 -5.8734 -5.8593 -5.8593 -5.7583 -5.7583 -5.7216 -5.7216 -5.6849 -5.6849 -5.6215 -5.6215 -5.5562 -5.5562 -5.5074 -5.5074 -5.4942 -5.4942 -5.4349 -5.4349 -5.4197 -5.4197 -5.4035 -5.4035 -5.3729 -5.3729 -5.3363 -5.3363 -5.0154 -5.0154 -5.0016 -5.0016 -2.3176 -2.3176 -2.2306 -2.2306 -0.8718 -0.8718 -0.7545 -0.7545 -0.5456 -0.5456 -0.5315 -0.5315 3.8194 3.8194 3.8514 3.8514 3.9272 3.9272 3.9905 3.9905 4.0296 4.0296 4.1213 4.1213 4.4291 4.4291 4.4687 4.4687 4.8004 4.8004 4.8978 4.8978 5.0400 5.0400 5.1990 5.1990 5.4349 5.4349 5.5726 5.5726 5.6119 5.6119 5.7140 5.7140 5.8568 5.8568 5.9440 5.9440 6.1079 6.1079 6.1635 6.1635 6.2879 6.2879 6.5235 6.5235 7.7537 7.7537 8.0436 8.0436 8.4249 8.4249 8.4831 8.4831 8.5752 8.5752 8.6190 8.6190 8.6944 8.6944 8.7910 8.7910 8.8197 8.8197 8.9805 8.9805 9.0887 9.0887 9.1789 9.1789 9.3693 9.3693 9.5618 9.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0963 0.2773 ( 23728 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9125 -20.9125 -20.8897 -20.8897 -20.8600 -20.8600 -20.8561 -20.8561 -20.8354 -20.8354 -20.8321 -20.8321 -20.8217 -20.8217 -20.8216 -20.8216 -10.7301 -10.7301 -10.7230 -10.7230 -7.6727 -7.6727 -7.6568 -7.6568 -7.6306 -7.6306 -7.6139 -7.6139 -7.5443 -7.5443 -7.5402 -7.5402 -7.5237 -7.5237 -7.4394 -7.4394 -7.3129 -7.3129 -7.2930 -7.2930 -7.2625 -7.2625 -7.2506 -7.2506 -7.2336 -7.2336 -7.2122 -7.2122 -5.8590 -5.8590 -5.8556 -5.8556 -5.7629 -5.7629 -5.7562 -5.7562 -5.6694 -5.6694 -5.5936 -5.5936 -5.5610 -5.5610 -5.5125 -5.5125 -5.4963 -5.4963 -5.4406 -5.4406 -5.4223 -5.4223 -5.3985 -5.3985 -5.3752 -5.3752 -5.3468 -5.3468 -5.0114 -5.0114 -5.0040 -5.0040 -2.3000 -2.3000 -2.2340 -2.2340 -0.8587 -0.8587 -0.7719 -0.7719 -0.5485 -0.5485 -0.5365 -0.5365 3.8031 3.8031 3.8375 3.8375 3.9124 3.9124 3.9917 3.9917 4.0229 4.0229 4.1160 4.1160 4.4629 4.4629 4.4787 4.4787 4.8083 4.8083 4.8803 4.8803 5.0851 5.0851 5.1813 5.1813 5.4476 5.4476 5.5552 5.5552 5.6386 5.6386 5.7631 5.7631 5.8468 5.8468 5.9855 5.9855 6.1042 6.1042 6.1481 6.1481 6.2907 6.2907 6.4647 6.4647 7.7171 7.7171 7.8012 7.8012 8.4505 8.4505 8.5151 8.5151 8.5864 8.5864 8.6167 8.6167 8.7248 8.7248 8.7506 8.7506 8.7865 8.7865 8.8864 8.8864 9.1444 9.1444 9.1702 9.1702 9.4923 9.4923 9.7225 9.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0963 0.6932 ( 23735 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9052 -20.9052 -20.8982 -20.8982 -20.8571 -20.8571 -20.8552 -20.8552 -20.8412 -20.8412 -20.8332 -20.8332 -20.8218 -20.8218 -20.8174 -20.8174 -10.7282 -10.7282 -10.7248 -10.7248 -7.6696 -7.6696 -7.6576 -7.6576 -7.6331 -7.6331 -7.6042 -7.6042 -7.5380 -7.5380 -7.5325 -7.5325 -7.5055 -7.5055 -7.4831 -7.4831 -7.3077 -7.3077 -7.2956 -7.2956 -7.2596 -7.2596 -7.2544 -7.2544 -7.2325 -7.2325 -7.2130 -7.2130 -5.8505 -5.8505 -5.8418 -5.8418 -5.7686 -5.7686 -5.7396 -5.7396 -5.6351 -5.6351 -5.6241 -5.6241 -5.5675 -5.5675 -5.5516 -5.5516 -5.4953 -5.4953 -5.4570 -5.4570 -5.4193 -5.4193 -5.4014 -5.4014 -5.3656 -5.3656 -5.3445 -5.3445 -5.0180 -5.0180 -5.0000 -5.0000 -2.2470 -2.2470 -2.2284 -2.2284 -0.8361 -0.8361 -0.8105 -0.8105 -0.5669 -0.5669 -0.5616 -0.5616 3.8032 3.8032 3.8863 3.8863 3.9987 3.9987 4.0160 4.0160 4.0280 4.0280 4.0725 4.0725 4.4653 4.4653 4.5017 4.5017 4.7169 4.7169 4.8277 4.8277 4.9486 4.9486 5.0987 5.0987 5.4969 5.4969 5.5639 5.5639 5.7287 5.7287 5.7822 5.7822 5.8767 5.8767 5.9635 5.9635 6.0646 6.0646 6.1389 6.1389 6.3027 6.3027 6.4628 6.4628 7.7485 7.7485 7.8955 7.8955 8.2849 8.2849 8.3241 8.3241 8.4263 8.4263 8.4882 8.4882 8.7218 8.7218 8.8235 8.8235 9.0875 9.0875 9.1373 9.1373 9.3396 9.3396 9.4263 9.4263 9.5268 9.5268 9.6697 9.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0963-0.5546 ( 23721 PWs) bands (ev): -23.8090 -23.8090 -23.8090 -23.8090 -20.9024 -20.9024 -20.9016 -20.9016 -20.8579 -20.8579 -20.8570 -20.8570 -20.8341 -20.8341 -20.8333 -20.8333 -20.8217 -20.8217 -20.8210 -20.8210 -10.7268 -10.7268 -10.7262 -10.7262 -7.6673 -7.6673 -7.6547 -7.6547 -7.6370 -7.6370 -7.6117 -7.6117 -7.5408 -7.5408 -7.5349 -7.5349 -7.5003 -7.5003 -7.4781 -7.4781 -7.3050 -7.3050 -7.2975 -7.2975 -7.2572 -7.2572 -7.2545 -7.2545 -7.2290 -7.2290 -7.2181 -7.2181 -5.8514 -5.8514 -5.8313 -5.8313 -5.7835 -5.7835 -5.7617 -5.7617 -5.6245 -5.6245 -5.6083 -5.6083 -5.5624 -5.5624 -5.5556 -5.5556 -5.4798 -5.4798 -5.4593 -5.4593 -5.4140 -5.4140 -5.4079 -5.4079 -5.3719 -5.3719 -5.3485 -5.3485 -5.0135 -5.0135 -5.0025 -5.0025 -2.2534 -2.2534 -2.2386 -2.2386 -0.8234 -0.8234 -0.8189 -0.8189 -0.5612 -0.5612 -0.5536 -0.5536 3.7998 3.7998 3.8280 3.8280 3.9921 3.9921 4.0091 4.0091 4.0348 4.0348 4.0551 4.0551 4.4805 4.4805 4.4973 4.4973 4.7649 4.7649 4.8289 4.8289 5.0691 5.0691 5.1025 5.1025 5.4807 5.4807 5.5442 5.5442 5.7195 5.7195 5.7681 5.7681 5.8979 5.8979 5.9887 5.9887 6.0655 6.0655 6.1451 6.1451 6.3347 6.3347 6.3891 6.3891 7.6831 7.6831 7.7560 7.7560 8.3491 8.3491 8.4012 8.4012 8.5146 8.5146 8.5664 8.5664 8.6868 8.6868 8.7560 8.7560 8.9671 8.9671 9.0312 9.0312 9.3102 9.3102 9.3720 9.3720 9.6081 9.6081 9.6875 9.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0963-0.1386 ( 23719 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9158 -20.9158 -20.8841 -20.8841 -20.8602 -20.8602 -20.8542 -20.8542 -20.8419 -20.8419 -20.8332 -20.8332 -20.8216 -20.8216 -20.8182 -20.8182 -10.7316 -10.7316 -10.7215 -10.7215 -7.6787 -7.6787 -7.6576 -7.6576 -7.6276 -7.6276 -7.6048 -7.6048 -7.5527 -7.5527 -7.5413 -7.5413 -7.5300 -7.5300 -7.4245 -7.4245 -7.3201 -7.3201 -7.2898 -7.2898 -7.2662 -7.2662 -7.2509 -7.2509 -7.2361 -7.2361 -7.2063 -7.2063 -5.8734 -5.8734 -5.8593 -5.8593 -5.7583 -5.7583 -5.7216 -5.7216 -5.6849 -5.6849 -5.6215 -5.6215 -5.5562 -5.5562 -5.5074 -5.5074 -5.4942 -5.4942 -5.4349 -5.4349 -5.4197 -5.4197 -5.4035 -5.4035 -5.3729 -5.3729 -5.3363 -5.3363 -5.0154 -5.0154 -5.0016 -5.0016 -2.3176 -2.3176 -2.2306 -2.2306 -0.8718 -0.8718 -0.7545 -0.7545 -0.5456 -0.5456 -0.5315 -0.5315 3.8194 3.8194 3.8514 3.8514 3.9272 3.9272 3.9905 3.9905 4.0296 4.0296 4.1213 4.1213 4.4291 4.4291 4.4687 4.4687 4.8004 4.8004 4.8978 4.8978 5.0400 5.0400 5.1990 5.1990 5.4349 5.4349 5.5726 5.5726 5.6119 5.6119 5.7140 5.7140 5.8568 5.8568 5.9440 5.9440 6.1079 6.1079 6.1635 6.1635 6.2879 6.2879 6.5235 6.5235 7.7537 7.7537 8.0436 8.0436 8.4249 8.4249 8.4831 8.4831 8.5752 8.5752 8.6190 8.6190 8.6944 8.6944 8.7910 8.7910 8.8197 8.8197 8.9805 8.9805 9.0887 9.0887 9.1789 9.1789 9.3693 9.3693 9.5618 9.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2507 0.5546 ( 23753 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9065 -20.9065 -20.8965 -20.8965 -20.8571 -20.8571 -20.8526 -20.8526 -20.8453 -20.8453 -20.8332 -20.8332 -20.8218 -20.8218 -20.8162 -20.8162 -10.7287 -10.7287 -10.7243 -10.7243 -7.6709 -7.6709 -7.6585 -7.6585 -7.6318 -7.6318 -7.6001 -7.6001 -7.5356 -7.5356 -7.5300 -7.5300 -7.5151 -7.5151 -7.4808 -7.4808 -7.3091 -7.3091 -7.2947 -7.2947 -7.2610 -7.2610 -7.2544 -7.2544 -7.2335 -7.2335 -7.2109 -7.2109 -5.8516 -5.8516 -5.8447 -5.8447 -5.7681 -5.7681 -5.7099 -5.7099 -5.6635 -5.6635 -5.6289 -5.6289 -5.5628 -5.5628 -5.5456 -5.5456 -5.5055 -5.5055 -5.4561 -5.4561 -5.4224 -5.4224 -5.3975 -5.3975 -5.3635 -5.3635 -5.3423 -5.3423 -5.0197 -5.0197 -4.9992 -4.9992 -2.2469 -2.2469 -2.2223 -2.2223 -0.8424 -0.8424 -0.8059 -0.8059 -0.5693 -0.5693 -0.5645 -0.5645 3.8008 3.8008 3.9234 3.9234 4.0029 4.0029 4.0108 4.0108 4.0378 4.0378 4.0771 4.0771 4.4527 4.4527 4.5035 4.5035 4.6935 4.6935 4.8181 4.8181 4.9015 4.9015 5.1019 5.1019 5.5064 5.5064 5.5689 5.5689 5.7313 5.7313 5.8022 5.8022 5.8513 5.8513 5.9458 5.9458 6.0728 6.0728 6.1327 6.1327 6.2899 6.2899 6.4979 6.4979 7.7459 7.7459 8.1116 8.1116 8.1748 8.1748 8.2700 8.2701 8.4063 8.4063 8.4411 8.4411 8.7033 8.7033 8.9020 8.9020 9.1371 9.1371 9.1697 9.1697 9.3209 9.3209 9.4063 9.4064 9.5074 9.5074 9.7024 9.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2507 0.9705 ( 23727 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9025 -20.9025 -20.9005 -20.9005 -20.8544 -20.8544 -20.8526 -20.8526 -20.8449 -20.8449 -20.8400 -20.8400 -20.8182 -20.8182 -20.8162 -20.8162 -10.7273 -10.7273 -10.7257 -10.7257 -7.6716 -7.6716 -7.6640 -7.6640 -7.6206 -7.6206 -7.6008 -7.6008 -7.5356 -7.5356 -7.5281 -7.5281 -7.5085 -7.5085 -7.4945 -7.4945 -7.3085 -7.3085 -7.2955 -7.2955 -7.2604 -7.2604 -7.2572 -7.2572 -7.2311 -7.2311 -7.2106 -7.2106 -5.8614 -5.8614 -5.8473 -5.8473 -5.7324 -5.7324 -5.7095 -5.7095 -5.6695 -5.6695 -5.6322 -5.6322 -5.5683 -5.5683 -5.5577 -5.5577 -5.4968 -5.4968 -5.4766 -5.4766 -5.4135 -5.4135 -5.3984 -5.3984 -5.3515 -5.3515 -5.3424 -5.3424 -5.0179 -5.0179 -5.0047 -5.0047 -2.2397 -2.2397 -2.2190 -2.2190 -0.8257 -0.8257 -0.8248 -0.8248 -0.5837 -0.5837 -0.5780 -0.5780 3.8786 3.8786 3.9393 3.9393 4.0056 4.0056 4.0153 4.0153 4.0339 4.0339 4.0740 4.0740 4.4337 4.4337 4.5112 4.5112 4.6917 4.6917 4.8018 4.8018 4.8800 4.8800 4.9834 4.9834 5.5322 5.5322 5.5945 5.5945 5.7655 5.7655 5.8162 5.8162 5.8887 5.8887 5.9277 5.9277 6.0361 6.0361 6.0858 6.0858 6.4143 6.4143 6.4942 6.4942 7.9619 7.9619 8.0630 8.0630 8.0962 8.0962 8.2220 8.2220 8.2701 8.2701 8.3913 8.3913 8.8011 8.8011 8.8681 8.8681 9.2077 9.2077 9.2392 9.2392 9.3316 9.3317 9.3498 9.3498 9.4282 9.4282 9.5344 9.5345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2507-0.2773 ( 23717 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9161 -20.9161 -20.8826 -20.8826 -20.8595 -20.8595 -20.8526 -20.8526 -20.8473 -20.8473 -20.8341 -20.8341 -20.8209 -20.8209 -20.8161 -20.8161 -10.7326 -10.7326 -10.7204 -10.7204 -7.6799 -7.6799 -7.6524 -7.6524 -7.6277 -7.6277 -7.5980 -7.5980 -7.5520 -7.5520 -7.5315 -7.5315 -7.5286 -7.5286 -7.4407 -7.4407 -7.3349 -7.3349 -7.2775 -7.2775 -7.2637 -7.2637 -7.2519 -7.2519 -7.2340 -7.2340 -7.2114 -7.2114 -5.8585 -5.8585 -5.8360 -5.8360 -5.7701 -5.7701 -5.7117 -5.7117 -5.6788 -5.6788 -5.6533 -5.6533 -5.5676 -5.5676 -5.5193 -5.5193 -5.4931 -5.4931 -5.4379 -5.4379 -5.4237 -5.4237 -5.4018 -5.4018 -5.3872 -5.3872 -5.3321 -5.3321 -5.0265 -5.0265 -4.9864 -4.9864 -2.2842 -2.2842 -2.2095 -2.2095 -0.8884 -0.8884 -0.7534 -0.7534 -0.5415 -0.5415 -0.5260 -0.5260 3.7636 3.7636 3.8668 3.8668 3.9804 3.9804 4.0240 4.0240 4.0849 4.0849 4.0940 4.0940 4.3960 4.3960 4.5031 4.5031 4.7054 4.7054 4.8335 4.8335 4.9651 4.9651 5.1549 5.1549 5.3799 5.3799 5.5448 5.5448 5.6263 5.6263 5.6988 5.6988 5.7845 5.7845 5.9456 5.9456 6.1449 6.1449 6.1948 6.1948 6.2473 6.2473 6.5255 6.5255 7.6847 7.6847 8.2351 8.2351 8.2787 8.2787 8.3694 8.3694 8.5956 8.5956 8.6876 8.6876 8.7557 8.7557 9.0056 9.0056 9.0596 9.0596 9.0957 9.0957 9.3247 9.3247 9.3648 9.3648 9.4777 9.4777 9.6041 9.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2507 0.1386 ( 23690 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9193 -20.9193 -20.8746 -20.8746 -20.8598 -20.8598 -20.8526 -20.8526 -20.8500 -20.8500 -20.8395 -20.8395 -20.8174 -20.8174 -20.8161 -20.8161 -10.7340 -10.7340 -10.7190 -10.7190 -7.6848 -7.6848 -7.6567 -7.6567 -7.6093 -7.6093 -7.5969 -7.5969 -7.5679 -7.5679 -7.5341 -7.5341 -7.5280 -7.5280 -7.4236 -7.4236 -7.3481 -7.3481 -7.2736 -7.2736 -7.2656 -7.2656 -7.2515 -7.2515 -7.2324 -7.2324 -7.2109 -7.2109 -5.8651 -5.8651 -5.8432 -5.8432 -5.7365 -5.7365 -5.7132 -5.7132 -5.6881 -5.6881 -5.6559 -5.6559 -5.6092 -5.6092 -5.5017 -5.5017 -5.4768 -5.4768 -5.4443 -5.4443 -5.4233 -5.4233 -5.4013 -5.4013 -5.3892 -5.3892 -5.3248 -5.3248 -5.0297 -5.0297 -4.9825 -4.9825 -2.2978 -2.2978 -2.2034 -2.2034 -0.9052 -0.9052 -0.7338 -0.7338 -0.5331 -0.5331 -0.5139 -0.5139 3.7668 3.7668 3.9119 3.9119 3.9681 3.9681 4.0350 4.0350 4.0872 4.0872 4.1037 4.1037 4.3612 4.3612 4.4680 4.4680 4.7120 4.7120 4.8643 4.8643 4.9537 4.9537 5.1436 5.1436 5.3424 5.3424 5.4445 5.4445 5.5405 5.5405 5.6479 5.6479 5.8058 5.8058 5.9879 5.9879 6.1689 6.1689 6.2200 6.2200 6.2616 6.2616 6.5324 6.5324 7.9045 7.9045 8.2246 8.2246 8.3179 8.3179 8.3949 8.3949 8.6261 8.6261 8.7494 8.7494 8.9043 8.9043 9.0513 9.0513 9.0958 9.0958 9.1483 9.1483 9.1730 9.1730 9.2656 9.2656 9.4087 9.4087 9.5023 9.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4432-0.0000 ( 23752 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9078 -20.9078 -20.8952 -20.8952 -20.8583 -20.8583 -20.8516 -20.8516 -20.8441 -20.8441 -20.8343 -20.8343 -20.8207 -20.8207 -20.8173 -20.8173 -10.7279 -10.7279 -10.7252 -10.7252 -7.6782 -7.6782 -7.6501 -7.6501 -7.6380 -7.6380 -7.5917 -7.5917 -7.5453 -7.5453 -7.5395 -7.5395 -7.5248 -7.5248 -7.4561 -7.4561 -7.3165 -7.3165 -7.2858 -7.2858 -7.2613 -7.2613 -7.2572 -7.2572 -7.2301 -7.2301 -7.2129 -7.2129 -5.8792 -5.8792 -5.8185 -5.8185 -5.7952 -5.7952 -5.6891 -5.6891 -5.6669 -5.6669 -5.6278 -5.6278 -5.5563 -5.5563 -5.5365 -5.5365 -5.5010 -5.5010 -5.4616 -5.4616 -5.4125 -5.4125 -5.4025 -5.4025 -5.3731 -5.3731 -5.3278 -5.3278 -5.0166 -5.0166 -5.0044 -5.0044 -2.2792 -2.2792 -2.2197 -2.2197 -0.8483 -0.8483 -0.7908 -0.7908 -0.5778 -0.5778 -0.5606 -0.5606 3.8530 3.8530 3.9170 3.9170 3.9734 3.9734 4.0080 4.0080 4.0268 4.0268 4.0603 4.0603 4.4262 4.4262 4.5234 4.5234 4.7336 4.7336 4.8039 4.8039 4.9797 4.9797 5.1234 5.1234 5.4517 5.4517 5.6104 5.6104 5.7084 5.7084 5.8216 5.8216 5.8941 5.8941 5.9152 5.9152 6.0654 6.0654 6.1568 6.1568 6.3375 6.3375 6.5340 6.5340 7.6190 7.6190 8.1793 8.1793 8.1968 8.1968 8.3898 8.3898 8.4222 8.4222 8.5614 8.5614 8.6473 8.6473 8.8157 8.8157 8.9640 8.9640 9.0350 9.0350 9.1143 9.1143 9.3226 9.3226 9.3924 9.3924 9.5965 9.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4432 0.4159 ( 23712 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9065 -20.9065 -20.8974 -20.8974 -20.8581 -20.8581 -20.8580 -20.8580 -20.8348 -20.8348 -20.8277 -20.8277 -20.8261 -20.8261 -20.8206 -20.8206 -10.7290 -10.7290 -10.7240 -10.7240 -7.6674 -7.6674 -7.6509 -7.6509 -7.6359 -7.6359 -7.6184 -7.6184 -7.5429 -7.5429 -7.5244 -7.5244 -7.4955 -7.4955 -7.4872 -7.4872 -7.3149 -7.3149 -7.2874 -7.2874 -7.2571 -7.2571 -7.2524 -7.2524 -7.2332 -7.2332 -7.2176 -7.2176 -5.8394 -5.8394 -5.8192 -5.8192 -5.7880 -5.7880 -5.7796 -5.7796 -5.6340 -5.6340 -5.6105 -5.6105 -5.5667 -5.5667 -5.5303 -5.5303 -5.5018 -5.5018 -5.4463 -5.4463 -5.4211 -5.4211 -5.4096 -5.4096 -5.3747 -5.3747 -5.3486 -5.3486 -5.0221 -5.0221 -4.9909 -4.9909 -2.2492 -2.2492 -2.2347 -2.2347 -0.8428 -0.8428 -0.8022 -0.8022 -0.5552 -0.5552 -0.5394 -0.5394 3.7354 3.7354 3.8360 3.8360 3.9927 3.9927 4.0082 4.0082 4.0253 4.0253 4.0868 4.0868 4.4871 4.4871 4.5152 4.5152 4.7231 4.7231 4.8606 4.8606 5.0373 5.0373 5.1387 5.1387 5.4209 5.4209 5.6073 5.6073 5.6934 5.6934 5.7201 5.7201 5.8553 5.8553 5.9971 5.9971 6.0592 6.0592 6.1895 6.1895 6.2429 6.2429 6.4427 6.4427 7.6302 7.6302 7.6625 7.6625 8.3887 8.3887 8.5188 8.5188 8.5593 8.5593 8.6384 8.6384 8.7079 8.7079 8.7795 8.7795 8.9598 8.9598 9.1630 9.1630 9.3498 9.3498 9.3645 9.3645 9.7178 9.7178 9.7322 9.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4432-0.8319 ( 23696 PWs) bands (ev): -23.8091 -23.8091 -23.8090 -23.8090 -20.9157 -20.9157 -20.8830 -20.8830 -20.8590 -20.8590 -20.8530 -20.8530 -20.8477 -20.8477 -20.8345 -20.8345 -20.8205 -20.8205 -20.8158 -20.8158 -10.7328 -10.7328 -10.7202 -10.7202 -7.6796 -7.6796 -7.6499 -7.6499 -7.6279 -7.6279 -7.5971 -7.5971 -7.5492 -7.5492 -7.5291 -7.5291 -7.5208 -7.5208 -7.4549 -7.4549 -7.3406 -7.3406 -7.2732 -7.2732 -7.2586 -7.2586 -7.2526 -7.2526 -7.2335 -7.2335 -7.2161 -7.2161 -5.8465 -5.8465 -5.8206 -5.8206 -5.7762 -5.7762 -5.7203 -5.7203 -5.6750 -5.6750 -5.6564 -5.6564 -5.5735 -5.5735 -5.5356 -5.5356 -5.4905 -5.4905 -5.4433 -5.4433 -5.4301 -5.4301 -5.3986 -5.3986 -5.3864 -5.3864 -5.3316 -5.3316 -5.0314 -5.0314 -4.9798 -4.9798 -2.2645 -2.2645 -2.1992 -2.1992 -0.8946 -0.8946 -0.7560 -0.7560 -0.5400 -0.5400 -0.5240 -0.5240 3.7393 3.7393 3.8885 3.8885 3.9823 3.9823 4.0342 4.0342 4.0912 4.0912 4.0981 4.0981 4.4079 4.4079 4.5182 4.5182 4.6463 4.6463 4.8016 4.8016 4.9578 4.9578 5.1070 5.1070 5.3580 5.3580 5.5451 5.5451 5.5811 5.5811 5.7021 5.7021 5.7737 5.7737 5.9813 5.9813 6.1456 6.1456 6.2084 6.2084 6.2405 6.2405 6.5171 6.5171 7.6528 7.6528 8.2095 8.2095 8.2368 8.2368 8.2718 8.2718 8.6267 8.6267 8.7561 8.7561 8.7914 8.7914 8.9809 8.9809 9.2304 9.2304 9.3167 9.3167 9.4049 9.4049 9.5028 9.5028 9.7290 9.7290 9.7715 9.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1710 ev ! total energy = -805.64793259 Ry Harris-Foulkes estimate = -805.64793260 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.09485513 Ry hartree contribution = 131.98063712 Ry xc contribution = -273.95726862 Ry ewald contribution = -507.57644596 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file KBa4Sb3O.save init_run : 10.99s CPU 11.32s WALL ( 1 calls) electrons : 484.04s CPU 491.18s WALL ( 1 calls) Called by init_run: wfcinit : 9.74s CPU 9.84s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 413.08s CPU 415.46s WALL ( 14 calls) sum_band : 65.05s CPU 67.39s WALL ( 14 calls) v_of_rho : 0.40s CPU 0.44s WALL ( 15 calls) v_h : 0.03s CPU 0.04s WALL ( 15 calls) v_xc : 0.37s CPU 0.40s WALL ( 15 calls) newd : 5.31s CPU 7.70s WALL ( 15 calls) mix_rho : 0.27s CPU 0.31s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.05s CPU 1.01s WALL ( 522 calls) cegterg : 394.66s CPU 396.90s WALL ( 252 calls) Called by sum_band: sum_band:bec : 5.27s CPU 5.29s WALL ( 252 calls) addusdens : 3.13s CPU 5.07s WALL ( 14 calls) Called by *egterg: h_psi : 285.50s CPU 287.70s WALL ( 1252 calls) s_psi : 26.02s CPU 26.04s WALL ( 1252 calls) g_psi : 0.33s CPU 0.29s WALL ( 982 calls) cdiaghg : 55.60s CPU 55.78s WALL ( 1234 calls) cegterg:over : 13.20s CPU 13.12s WALL ( 982 calls) cegterg:upda : 11.26s CPU 11.26s WALL ( 982 calls) cegterg:last : 4.00s CPU 4.01s WALL ( 252 calls) cdiaghg:chol : 2.68s CPU 2.83s WALL ( 1234 calls) cdiaghg:inve : 2.29s CPU 2.21s WALL ( 1234 calls) cdiaghg:para : 4.41s CPU 4.44s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 241.95s CPU 244.10s WALL ( 1252 calls) h_psi:vnl : 43.00s CPU 43.02s WALL ( 1252 calls) add_vuspsi : 22.79s CPU 22.78s WALL ( 1252 calls) General routines calbec : 27.68s CPU 27.75s WALL ( 1504 calls) fft : 1.29s CPU 1.36s WALL ( 449 calls) ffts : 0.12s CPU 0.13s WALL ( 116 calls) fftw : 271.95s CPU 274.04s WALL ( 532296 calls) interpolate : 0.38s CPU 0.41s WALL ( 116 calls) Parallel routines fft_scatter : 118.12s CPU 119.71s WALL ( 532861 calls) PWSCF : 8m29.59s CPU 8m42.72s WALL This run was terminated on: 22:55:10 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=