Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:47:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 53 14 20860 5935 854 Max 125 54 15 20872 5962 873 Sum 4469 1937 531 751213 214111 31085 bravais-lattice index = 14 lattice parameter (alat) = 6.8242 a.u. unit-cell volume = 3495.8714 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 286.00 number of Kohn-Sham states= 344 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.824178 celldm(2)= 2.208130 celldm(3)= 4.981724 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 2.208130 0.000000 ) a(3) = ( 0.000000 0.000000 4.981724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.452872 -0.000000 ) b(3) = ( 0.000000 0.000000 0.200734 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1040651 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4908618 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1040651 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.4908618 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1040651 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.4908618 ) 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 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1040651 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.4908618 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.0669112), wk = 0.0444444 k( 3) = ( 0.0000000 0.1509573 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1509573 0.0669112), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0669112), wk = 0.0888889 k( 7) = ( 0.2000000 0.1509573 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1509573 0.0669112), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.0669112), wk = 0.0888889 k( 11) = ( 0.4000000 0.1509573 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1509573 0.0669112), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 751213 G-vectors FFT dimensions: ( 54, 120, 256) Smooth grid: 214111 G-vectors FFT dimensions: ( 36, 75, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.72 Mb ( 1470, 344) NL pseudopotentials 8.39 Mb ( 735, 748) Each V/rho on FFT grid 0.79 Mb ( 51840) Each G-vector array 0.16 Mb ( 20870) G-vector shells 0.08 Mb ( 10497) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.86 Mb ( 1470, 1376) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 7.85 Mb ( 748, 2, 344) Arrays for rho mixing 6.33 Mb ( 51840, 8) Initial potential from superposition of free atoms starting charge 285.93433, renormalised to 286.00000 Starting wfc are 484 randomized atomic wfcs total cpu time spent up to now is 28.9 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 83.1 secs total energy = -2992.90513864 Ry Harris-Foulkes estimate = -2995.74803792 Ry estimated scf accuracy < 3.35870180 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.9 total cpu time spent up to now is 198.1 secs total energy = -2977.62936379 Ry Harris-Foulkes estimate = -3006.21026339 Ry estimated scf accuracy < 219.78125208 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.1 total cpu time spent up to now is 305.4 secs total energy = -2994.38437282 Ry Harris-Foulkes estimate = -2996.40438438 Ry estimated scf accuracy < 12.86230274 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.8 total cpu time spent up to now is 377.5 secs total energy = -2995.19194420 Ry Harris-Foulkes estimate = -2995.33253549 Ry estimated scf accuracy < 1.04590401 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 429.7 secs total energy = -2995.15628607 Ry Harris-Foulkes estimate = -2995.22730466 Ry estimated scf accuracy < 0.71822254 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.2 total cpu time spent up to now is 481.5 secs total energy = -2995.12262475 Ry Harris-Foulkes estimate = -2995.18497550 Ry estimated scf accuracy < 0.39437091 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.1 total cpu time spent up to now is 532.6 secs total energy = -2995.13605435 Ry Harris-Foulkes estimate = -2995.14507433 Ry estimated scf accuracy < 0.09306108 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 5.9 total cpu time spent up to now is 600.6 secs total energy = -2995.13635186 Ry Harris-Foulkes estimate = -2995.14080998 Ry estimated scf accuracy < 0.04666783 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 1.5 total cpu time spent up to now is 649.8 secs total energy = -2995.13362726 Ry Harris-Foulkes estimate = -2995.13780624 Ry estimated scf accuracy < 0.02036314 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 4.2 total cpu time spent up to now is 712.0 secs total energy = -2995.13551312 Ry Harris-Foulkes estimate = -2995.13565839 Ry estimated scf accuracy < 0.00031882 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 5.8 total cpu time spent up to now is 803.8 secs total energy = -2995.13563299 Ry Harris-Foulkes estimate = -2995.13569384 Ry estimated scf accuracy < 0.00025287 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 857.7 secs total energy = -2995.13565906 Ry Harris-Foulkes estimate = -2995.13566195 Ry estimated scf accuracy < 0.00000597 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 926.5 secs total energy = -2995.13566047 Ry Harris-Foulkes estimate = -2995.13566173 Ry estimated scf accuracy < 0.00000673 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.3 total cpu time spent up to now is 979.6 secs total energy = -2995.13566106 Ry Harris-Foulkes estimate = -2995.13566131 Ry estimated scf accuracy < 0.00000076 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1035.7 secs total energy = -2995.13566117 Ry Harris-Foulkes estimate = -2995.13566118 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-12, avg # of iterations = 4.1 total cpu time spent up to now is 1105.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26815 PWs) bands (ev): -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -40.7820 -40.7820 -40.7820 -40.7820 -40.7818 -40.7818 -40.7818 -40.7818 -36.3356 -36.3356 -36.3356 -36.3356 -36.3355 -36.3355 -36.3355 -36.3355 -36.2907 -36.2907 -36.2907 -36.2907 -36.2898 -36.2898 -36.2898 -36.2898 -29.9774 -29.9774 -29.9772 -29.9772 -29.9621 -29.9621 -29.9620 -29.9620 -29.7487 -29.7487 -29.7487 -29.7487 -29.7438 -29.7438 -29.7438 -29.7438 -29.2203 -29.2203 -29.2203 -29.2203 -10.9772 -10.9772 -10.9743 -10.9743 -10.9350 -10.9350 -10.9313 -10.9313 -10.7514 -10.7514 -10.7512 -10.7512 -10.7251 -10.7251 -10.7251 -10.7251 -10.3697 -10.3697 -10.3695 -10.3695 -9.6248 -9.6248 -9.6184 -9.6184 -9.5487 -9.5487 -9.5401 -9.5401 -9.4466 -9.4466 -9.4426 -9.4426 -9.4333 -9.4333 -9.4309 -9.4309 -9.3713 -9.3713 -9.3694 -9.3694 -9.3361 -9.3361 -9.3322 -9.3322 -9.2356 -9.2356 -9.2346 -9.2346 -9.2207 -9.2207 -9.2206 -9.2206 -9.0175 -9.0175 -9.0169 -9.0169 -8.8457 -8.8457 -8.8455 -8.8455 -2.1266 -2.1266 -2.1254 -2.1254 -2.1010 -2.1010 -2.0995 -2.0995 -2.0684 -2.0684 -2.0669 -2.0669 -2.0105 -2.0105 -2.0097 -2.0097 -1.9614 -1.9614 -1.9543 -1.9543 -1.9480 -1.9480 -1.9413 -1.9413 -1.8879 -1.8879 -1.8828 -1.8828 -1.8807 -1.8807 -1.8755 -1.8755 -1.2813 -1.2813 -1.2804 -1.2804 -1.2161 -1.2161 -1.2134 -1.2134 -1.2098 -1.2098 -1.2066 -1.2066 -1.1912 -1.1912 -1.1905 -1.1905 -1.1873 -1.1873 -1.1861 -1.1861 -1.1618 -1.1618 -1.1607 -1.1607 -1.0331 -1.0331 -1.0303 -1.0303 -1.0281 -1.0281 -1.0255 -1.0255 -0.9516 -0.9516 -0.9493 -0.9493 -0.9461 -0.9461 -0.9461 -0.9461 -0.9438 -0.9438 -0.9423 -0.9423 -0.9299 -0.9299 -0.9261 -0.9261 4.6631 4.6631 5.0146 5.0146 5.3328 5.3328 5.9819 5.9819 7.2394 7.2394 7.3651 7.3651 7.4632 7.4632 7.5516 7.5516 8.3295 8.3295 8.4444 8.4444 8.6909 8.6909 8.8347 8.8347 8.8582 8.8582 8.9001 8.9001 9.0430 9.0430 9.1102 9.1102 9.1157 9.1157 9.1637 9.1637 9.3012 9.3012 9.4346 9.4346 9.4349 9.4349 9.4685 9.4685 9.5587 9.5587 9.5719 9.5719 9.6104 9.6104 9.6494 9.6494 9.6609 9.6609 9.6628 9.6628 9.8588 9.8588 9.9199 9.9199 10.0149 10.0149 10.1050 10.1050 10.3443 10.3443 10.4875 10.4875 10.5934 10.5934 10.7507 10.7507 11.1660 11.1660 11.5880 11.5880 11.9206 11.9206 12.0600 12.0600 12.1637 12.1637 12.5042 12.5042 12.8624 12.8624 12.9250 12.9250 13.0593 13.0593 13.2968 13.2968 13.4429 13.4429 13.5779 13.5779 13.6899 13.6899 13.7286 13.7286 13.9361 13.9361 14.0153 14.0153 14.0478 14.0478 14.1166 14.1166 14.1704 14.1704 14.1815 14.1815 14.2268 14.2268 14.2376 14.2376 14.5867 14.5867 14.5899 14.5899 14.8385 14.8385 14.8536 14.8536 15.0157 15.0157 15.0593 15.0593 15.0767 15.0767 15.1220 15.1220 15.3689 15.3689 15.4364 15.4364 15.4619 15.4619 15.5613 15.5613 15.6996 15.6996 15.7582 15.7582 15.7899 15.7899 16.0199 16.0199 16.1694 16.1694 16.3357 16.3357 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7924 0.7924 0.0369 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0669 ( 26793 PWs) bands (ev): -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -40.7820 -40.7820 -40.7820 -40.7820 -40.7818 -40.7818 -40.7818 -40.7818 -36.3356 -36.3356 -36.3356 -36.3356 -36.3355 -36.3355 -36.3355 -36.3355 -36.2907 -36.2907 -36.2907 -36.2907 -36.2898 -36.2898 -36.2898 -36.2898 -29.9774 -29.9774 -29.9773 -29.9773 -29.9621 -29.9621 -29.9620 -29.9620 -29.7487 -29.7487 -29.7487 -29.7487 -29.7438 -29.7438 -29.7438 -29.7438 -29.2203 -29.2203 -29.2203 -29.2203 -10.9765 -10.9765 -10.9750 -10.9750 -10.9340 -10.9340 -10.9322 -10.9322 -10.7513 -10.7513 -10.7513 -10.7513 -10.7251 -10.7251 -10.7251 -10.7251 -10.3696 -10.3696 -10.3695 -10.3695 -9.6233 -9.6233 -9.6202 -9.6202 -9.5464 -9.5464 -9.5421 -9.5421 -9.4462 -9.4462 -9.4444 -9.4444 -9.4317 -9.4317 -9.4307 -9.4307 -9.3712 -9.3712 -9.3703 -9.3703 -9.3349 -9.3349 -9.3330 -9.3330 -9.2354 -9.2354 -9.2348 -9.2348 -9.2207 -9.2207 -9.2206 -9.2206 -9.0173 -9.0173 -9.0170 -9.0170 -8.8456 -8.8456 -8.8456 -8.8456 -2.1263 -2.1263 -2.1257 -2.1257 -2.1006 -2.1006 -2.0999 -2.0999 -2.0680 -2.0680 -2.0673 -2.0673 -2.0103 -2.0103 -2.0099 -2.0099 -1.9601 -1.9601 -1.9569 -1.9569 -1.9455 -1.9455 -1.9424 -1.9424 -1.8871 -1.8871 -1.8849 -1.8849 -1.8785 -1.8785 -1.8763 -1.8763 -1.2811 -1.2811 -1.2806 -1.2806 -1.2156 -1.2156 -1.2144 -1.2144 -1.2086 -1.2086 -1.2071 -1.2071 -1.1911 -1.1911 -1.1908 -1.1908 -1.1869 -1.1869 -1.1863 -1.1863 -1.1615 -1.1615 -1.1610 -1.1610 -1.0326 -1.0326 -1.0313 -1.0313 -1.0271 -1.0271 -1.0260 -1.0260 -0.9510 -0.9510 -0.9499 -0.9499 -0.9460 -0.9460 -0.9456 -0.9456 -0.9439 -0.9439 -0.9432 -0.9432 -0.9288 -0.9288 -0.9269 -0.9269 4.7175 4.7175 4.8694 4.8694 5.5397 5.5397 5.8373 5.8373 7.2984 7.2984 7.3563 7.3563 7.4747 7.4747 7.5202 7.5202 8.3625 8.3625 8.4199 8.4199 8.7489 8.7489 8.8381 8.8381 8.8718 8.8718 8.9133 8.9133 8.9601 8.9601 9.0048 9.0048 9.1352 9.1352 9.1609 9.1609 9.4098 9.4098 9.4309 9.4309 9.4516 9.4516 9.4767 9.4767 9.4924 9.4924 9.5935 9.5935 9.6162 9.6162 9.6474 9.6474 9.6712 9.6712 9.6878 9.6878 9.8595 9.8595 9.9386 9.9386 10.0311 10.0311 10.0804 10.0804 10.1987 10.1987 10.2457 10.2457 10.8339 10.8339 10.9406 10.9406 11.3253 11.3253 11.3755 11.3755 11.7834 11.7834 12.0295 12.0295 12.3805 12.3805 12.4747 12.4747 12.7766 12.7766 12.8200 12.8200 13.1465 13.1465 13.2562 13.2562 13.4949 13.4949 13.5678 13.5678 13.6928 13.6928 13.7163 13.7163 13.9785 13.9785 13.9998 13.9998 14.0731 14.0731 14.1345 14.1345 14.1598 14.1598 14.1824 14.1824 14.2242 14.2242 14.2750 14.2750 14.5938 14.5938 14.6175 14.6175 14.7166 14.7166 14.7451 14.7451 15.1094 15.1094 15.1369 15.1369 15.1791 15.1791 15.2289 15.2289 15.2788 15.2788 15.3118 15.3118 15.3826 15.3826 15.5495 15.5496 15.6402 15.6402 15.7258 15.7258 15.9065 15.9065 16.1219 16.1219 16.1735 16.1735 16.4292 16.4293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9885 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1510-0.0000 ( 26811 PWs) bands (ev): -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -40.7820 -40.7820 -40.7819 -40.7819 -40.7819 -40.7819 -40.7819 -40.7819 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.2905 -36.2905 -36.2905 -36.2905 -36.2900 -36.2900 -36.2900 -36.2900 -29.9771 -29.9771 -29.9771 -29.9771 -29.9623 -29.9623 -29.9622 -29.9622 -29.7475 -29.7475 -29.7475 -29.7475 -29.7450 -29.7450 -29.7450 -29.7450 -29.2203 -29.2203 -29.2203 -29.2203 -10.9814 -10.9814 -10.9799 -10.9799 -10.9278 -10.9278 -10.9260 -10.9260 -10.7448 -10.7448 -10.7445 -10.7445 -10.7317 -10.7317 -10.7315 -10.7315 -10.3712 -10.3712 -10.3711 -10.3711 -9.6264 -9.6264 -9.6232 -9.6232 -9.5393 -9.5393 -9.5351 -9.5351 -9.4483 -9.4483 -9.4449 -9.4449 -9.4372 -9.4372 -9.4292 -9.4292 -9.3637 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8.7725 8.8990 8.8990 9.0154 9.0154 9.0715 9.0715 9.1482 9.1482 9.2887 9.2887 9.3177 9.3177 9.3789 9.3789 9.4882 9.4882 9.4948 9.4948 9.5255 9.5255 9.5730 9.5730 9.5870 9.5870 9.6397 9.6397 9.6968 9.6968 9.7231 9.7231 9.7992 9.7992 9.8462 9.8462 9.8852 9.8852 10.3128 10.3128 10.5549 10.5549 10.7422 10.7422 11.1948 11.1948 11.2834 11.2834 11.5587 11.5587 11.6778 11.6778 12.0609 12.0609 12.1170 12.1170 12.3477 12.3477 12.4962 12.4962 12.7591 12.7591 12.8099 12.8099 12.9788 12.9788 12.9933 12.9933 13.2617 13.2617 13.3773 13.3773 13.6208 13.6208 13.7096 13.7096 13.8196 13.8196 13.9036 13.9036 13.9870 13.9870 14.0466 14.0466 14.0620 14.0620 14.1025 14.1025 14.2874 14.2874 14.3149 14.3149 14.6743 14.6743 14.7440 14.7440 14.8476 14.8476 14.8853 14.8853 14.9037 14.9037 15.2030 15.2030 15.2580 15.2580 15.3417 15.3417 15.3894 15.3894 15.4336 15.4336 15.5405 15.5405 15.5986 15.5986 15.7355 15.7355 15.7955 15.7955 15.8441 15.8441 15.9818 15.9818 16.1660 16.1660 16.2994 16.3060 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1510 0.0669 ( 26790 PWs) bands (ev): -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -71.9600 -40.7819 -40.7819 -40.7819 -40.7819 -40.7819 -40.7819 -40.7819 -40.7819 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.3355 -36.2905 -36.2905 -36.2905 -36.2905 -36.2900 -36.2900 -36.2900 -36.2900 -29.9771 -29.9771 -29.9771 -29.9771 -29.9623 -29.9623 -29.9622 -29.9622 -29.7475 -29.7475 -29.7475 -29.7475 -29.7450 -29.7450 -29.7450 -29.7450 -29.2203 -29.2203 -29.2203 -29.2203 -10.9810 -10.9810 -10.9803 -10.9803 -10.9273 -10.9273 -10.9264 -10.9264 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-0.9441 -0.9431 -0.9431 -0.9427 -0.9427 -0.9288 -0.9288 -0.9278 -0.9278 4.8881 4.8881 4.9861 4.9861 5.6368 5.6368 5.8074 5.8074 6.9407 6.9407 7.0438 7.0438 7.1990 7.1990 7.2877 7.2877 8.4343 8.4343 8.4662 8.4662 8.6567 8.6567 8.7129 8.7129 8.8376 8.8376 8.8919 8.8919 9.0240 9.0240 9.0522 9.0522 9.1915 9.1915 9.2798 9.2798 9.3173 9.3173 9.3545 9.3545 9.4875 9.4875 9.4913 9.4913 9.5213 9.5213 9.5633 9.5633 9.5851 9.5851 9.6087 9.6087 9.7097 9.7097 9.7160 9.7160 9.8345 9.8345 9.8433 9.8433 9.9941 9.9941 10.2423 10.2423 10.4734 10.4734 10.7650 10.7650 11.0747 11.0747 11.1974 11.1974 11.7158 11.7158 11.8591 11.8591 11.9634 11.9634 12.1395 12.1395 12.3816 12.3816 12.5787 12.5787 12.6653 12.6653 12.7917 12.7917 12.9139 12.9139 12.9655 12.9655 13.2985 13.2985 13.3576 13.3576 13.6828 13.6828 13.7523 13.7523 13.8068 13.8068 13.8203 13.8203 14.0106 14.0106 14.0473 14.0473 14.0636 14.0636 14.0884 14.0884 14.2901 14.2901 14.3087 14.3087 14.7171 14.7171 14.7621 14.7621 14.7997 14.7997 14.8366 14.8366 14.9754 14.9754 15.1059 15.1059 15.3064 15.3064 15.3513 15.3513 15.4167 15.4167 15.4369 15.4369 15.5024 15.5024 15.5554 15.5554 15.7401 15.7401 15.7818 15.7818 15.9457 15.9457 16.0697 16.0697 16.1159 16.1159 16.2868 16.2868 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 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13.0283 13.0283 13.1688 13.1688 13.2612 13.2612 13.6162 13.6162 13.6454 13.6454 13.7792 13.7792 13.8788 13.8788 13.9500 13.9500 14.1045 14.1045 14.1382 14.1382 14.2628 14.2628 14.3459 14.3459 14.4635 14.4635 14.5091 14.5091 14.5375 14.5375 14.6636 14.6636 14.7631 14.7631 14.7633 14.7633 14.8437 14.8437 14.8670 14.8670 15.1368 15.1368 15.1719 15.1719 15.3731 15.3731 15.4915 15.4915 15.5337 15.5337 15.5560 15.5560 15.7478 15.7478 15.7770 15.7770 15.8336 15.8336 15.9940 15.9941 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.0669 ( 26772 PWs) bands (ev): -71.9599 -71.9599 -71.9599 -71.9599 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10.0109 10.0109 10.0669 10.0669 10.5443 10.5443 10.6423 10.6423 11.1844 11.1844 11.2722 11.2722 11.5520 11.5520 11.5869 11.5869 11.8283 11.8283 12.0451 12.0451 12.1964 12.1964 12.2860 12.2860 12.3893 12.3893 12.4723 12.4723 12.7904 12.7904 12.9252 12.9252 12.9917 12.9917 13.1257 13.1257 13.3659 13.3659 13.5205 13.5205 13.6879 13.6879 13.7942 13.7942 13.8189 13.8189 13.9205 13.9205 14.0642 14.0642 14.1017 14.1017 14.3921 14.3921 14.5000 14.5000 14.5344 14.5344 14.5604 14.5604 14.5700 14.5700 14.6420 14.6420 14.7511 14.7511 14.7542 14.7542 14.8316 14.8316 14.9493 14.9493 15.0303 15.0303 15.1197 15.1197 15.2595 15.2595 15.3103 15.3103 15.5771 15.5771 15.6105 15.6105 15.6990 15.6990 15.7217 15.7217 15.8731 15.8731 15.9782 15.9782 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 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9.0601 9.1364 9.1364 9.1717 9.1717 9.1929 9.1929 9.2498 9.2498 9.3193 9.3193 9.3796 9.3796 9.4218 9.4218 9.4766 9.4766 9.5046 9.5046 9.5263 9.5263 9.5537 9.5537 9.6178 9.6178 9.6557 9.6557 9.7052 9.7052 9.7568 9.7568 9.8480 9.8480 9.9463 9.9463 10.1004 10.1004 10.5123 10.5123 10.8377 10.8377 10.9867 10.9867 11.2279 11.2279 11.3446 11.3446 11.7023 11.7023 11.8952 11.8952 11.9635 11.9635 12.0312 12.0312 12.1917 12.1917 12.4188 12.4188 12.5167 12.5167 12.5983 12.5983 12.6915 12.6915 12.7627 12.7627 12.8418 12.8418 12.9199 12.9199 13.1593 13.1593 13.2451 13.2451 13.5848 13.5848 13.6239 13.6239 13.6522 13.6522 13.8544 13.8544 14.1327 14.1327 14.1569 14.1569 14.3265 14.3265 14.3923 14.3923 14.4734 14.4734 14.4998 14.4998 14.5531 14.5531 14.6390 14.6390 14.7878 14.7878 14.8983 14.8983 14.9935 14.9935 15.0784 15.0784 15.1236 15.1236 15.2256 15.2256 15.2310 15.2310 15.3373 15.3373 15.3830 15.3830 15.5730 15.5730 15.6870 15.6870 15.7335 15.7335 15.8884 15.8884 16.0186 16.0186 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9456 0.9456 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1510 0.0669 ( 26760 PWs) bands (ev): -71.9599 -71.9599 -71.9599 -71.9599 -71.9599 -71.9599 -71.9599 -71.9599 -40.7826 -40.7826 -40.7826 -40.7826 -40.7825 -40.7825 -40.7825 -40.7825 -36.3378 -36.3378 -36.3378 -36.3378 -36.3374 -36.3374 -36.3373 -36.3373 -36.2903 -36.2903 -36.2902 -36.2902 -36.2899 -36.2899 -36.2898 -36.2898 -29.9703 -29.9703 -29.9703 -29.9703 -29.9556 -29.9556 -29.9556 -29.9556 -29.7403 -29.7403 -29.7402 -29.7402 -29.7384 -29.7384 -29.7384 -29.7384 -29.2123 -29.2123 -29.2123 -29.2123 -10.9971 -10.9971 -10.9965 -10.9965 -10.9476 -10.9476 -10.9468 -10.9468 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-0.9525 -0.9320 -0.9320 -0.9313 -0.9313 -0.9257 -0.9257 -0.9247 -0.9247 5.3995 5.3995 5.4803 5.4803 5.9780 5.9780 6.0963 6.0963 7.3187 7.3187 7.3719 7.3719 7.5687 7.5687 7.6105 7.6105 8.8504 8.8504 8.8769 8.8769 8.9831 8.9831 9.0268 9.0268 9.0878 9.0878 9.1267 9.1267 9.1798 9.1798 9.1918 9.1918 9.2596 9.2596 9.3058 9.3058 9.3854 9.3854 9.4180 9.4180 9.4730 9.4730 9.4923 9.4923 9.5240 9.5240 9.5624 9.5624 9.6082 9.6082 9.6511 9.6511 9.7374 9.7374 9.7646 9.7646 9.8449 9.8449 9.9005 9.9005 10.1949 10.1949 10.3784 10.3784 10.9178 10.9178 11.0745 11.0745 11.1741 11.1741 11.2303 11.2303 11.7964 11.7964 11.8293 11.8293 11.9210 11.9210 12.0041 12.0041 12.3056 12.3056 12.4286 12.4286 12.4968 12.4968 12.6923 12.6923 12.7427 12.7427 12.7930 12.7930 12.8302 12.8302 12.8969 12.8969 13.0124 13.0124 13.1477 13.1477 13.6391 13.6391 13.6679 13.6679 13.7005 13.7005 13.8179 13.8179 14.1468 14.1468 14.1788 14.1788 14.2948 14.2948 14.4245 14.4245 14.4387 14.4387 14.4773 14.4773 14.5799 14.5799 14.6887 14.6887 14.7628 14.7628 14.8277 14.8277 14.9697 14.9697 15.0235 15.0235 15.1371 15.1371 15.2104 15.2104 15.2676 15.2676 15.3048 15.3048 15.4713 15.4713 15.5563 15.5563 15.6966 15.6966 15.7916 15.7916 15.8684 15.8684 15.9692 15.9692 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9760 0.9760 0.2323 0.2323 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 26730 PWs) bands (ev): -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -40.7836 -40.7836 -40.7836 -40.7836 -40.7835 -40.7835 -40.7835 -40.7835 -36.3413 -36.3413 -36.3412 -36.3412 -36.3409 -36.3409 -36.3407 -36.3407 -36.2899 -36.2899 -36.2898 -36.2898 -36.2894 -36.2894 -36.2893 -36.2893 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-1.2004 -1.2004 -1.1977 -1.1977 -1.1928 -1.1928 -1.1915 -1.1915 -1.1504 -1.1504 -1.1494 -1.1494 -1.1216 -1.1216 -1.1207 -1.1207 -1.0064 -1.0064 -1.0011 -1.0011 -0.9947 -0.9947 -0.9891 -0.9891 -0.9538 -0.9538 -0.9521 -0.9521 -0.9500 -0.9500 -0.9479 -0.9479 -0.9131 -0.9131 -0.9109 -0.9109 -0.9000 -0.9000 -0.8980 -0.8980 6.6021 6.6021 6.6471 6.6471 6.6734 6.6734 6.7031 6.7031 8.1027 8.1027 8.2365 8.2365 8.3030 8.3030 8.4964 8.4964 8.9891 8.9891 8.9918 8.9918 9.0510 9.0510 9.1069 9.1069 9.1533 9.1533 9.1984 9.1984 9.2847 9.2847 9.2977 9.2977 9.3831 9.3831 9.4647 9.4647 9.5043 9.5043 9.5877 9.5877 9.6101 9.6101 9.6567 9.6567 9.6833 9.6833 9.7099 9.7099 9.7833 9.7833 9.8342 9.8342 10.0229 10.0229 10.0532 10.0532 10.1327 10.1327 10.2414 10.2414 10.3640 10.3640 10.6194 10.6194 10.6984 10.6984 10.7943 10.7943 10.9033 10.9033 11.0025 11.0025 11.3033 11.3033 11.3672 11.3672 11.4154 11.4154 11.6848 11.6848 11.7470 11.7470 11.7730 11.7730 11.8277 11.8277 11.9512 11.9512 11.9858 11.9858 12.3539 12.3539 12.6098 12.6098 12.7062 12.7062 12.8331 12.8331 12.9269 12.9269 13.1796 13.1796 13.3083 13.3083 13.4738 13.4738 13.4995 13.4995 13.5563 13.5563 14.0940 14.0940 14.2743 14.2743 14.4128 14.4128 14.4699 14.4699 14.5309 14.5309 14.5671 14.5671 14.6183 14.6183 14.8378 14.8378 14.9503 14.9503 15.1298 15.1298 15.1683 15.1683 15.1746 15.1746 15.3163 15.3163 15.3489 15.3489 15.3849 15.3849 15.3984 15.3984 15.4437 15.4437 15.7107 15.7107 15.8377 15.8377 15.9150 15.9150 15.9605 15.9605 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9705 0.9705 0.0323 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.0669 ( 26756 PWs) bands (ev): -71.9597 -71.9597 -71.9597 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-2.0911 -2.0310 -2.0310 -2.0300 -2.0300 -1.9863 -1.9863 -1.9825 -1.9825 -1.9712 -1.9712 -1.9657 -1.9657 -1.9508 -1.9508 -1.9464 -1.9464 -1.8701 -1.8701 -1.8678 -1.8678 -1.8615 -1.8615 -1.8594 -1.8594 -1.2650 -1.2650 -1.2628 -1.2628 -1.2258 -1.2258 -1.2236 -1.2236 -1.1999 -1.1999 -1.1984 -1.1984 -1.1927 -1.1927 -1.1915 -1.1915 -1.1503 -1.1503 -1.1495 -1.1495 -1.1216 -1.1216 -1.1207 -1.1207 -1.0054 -1.0054 -1.0029 -1.0029 -0.9929 -0.9929 -0.9900 -0.9900 -0.9536 -0.9536 -0.9526 -0.9526 -0.9494 -0.9494 -0.9482 -0.9482 -0.9129 -0.9129 -0.9113 -0.9113 -0.8995 -0.8995 -0.8984 -0.8984 6.6103 6.6103 6.6309 6.6309 6.6858 6.6858 6.6986 6.6986 8.1220 8.1220 8.1774 8.1774 8.3754 8.3754 8.4620 8.4620 8.9899 8.9899 8.9965 8.9965 9.0453 9.0453 9.0954 9.0954 9.1490 9.1490 9.2012 9.2012 9.2843 9.2843 9.2886 9.2886 9.4063 9.4063 9.4436 9.4436 9.5417 9.5417 9.5882 9.5882 9.6250 9.6250 9.6511 9.6511 9.6818 9.6818 9.7494 9.7494 9.7796 9.7796 9.8437 9.8437 9.9737 9.9737 9.9818 9.9818 10.1418 10.1418 10.1997 10.1997 10.5027 10.5027 10.6252 10.6252 10.6869 10.6869 10.7180 10.7180 10.9232 10.9232 10.9817 10.9817 11.3666 11.3666 11.3751 11.3751 11.4314 11.4314 11.5986 11.5986 11.7052 11.7052 11.7407 11.7407 11.9504 11.9504 11.9836 11.9836 12.0188 12.0188 12.2165 12.2165 12.6701 12.6701 12.7830 12.7830 12.7967 12.7967 12.8844 12.8844 13.1776 13.1776 13.2099 13.2099 13.4859 13.4859 13.4950 13.4950 13.7213 13.7213 13.9691 13.9691 14.2952 14.2952 14.3373 14.3373 14.4435 14.4435 14.4806 14.4806 14.6893 14.6893 14.7498 14.7498 14.8179 14.8179 15.0041 15.0041 15.0532 15.0532 15.1203 15.1203 15.2022 15.2022 15.2380 15.2380 15.3626 15.3626 15.3874 15.3874 15.5056 15.5056 15.6111 15.6111 15.6347 15.6347 15.7731 15.7731 15.7814 15.7814 15.8195 15.8195 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9979 0.9979 0.4317 0.4317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1510-0.0000 ( 26720 PWs) bands (ev): -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -40.7836 -40.7836 -40.7836 -40.7836 -40.7835 -40.7835 -40.7835 -40.7835 -36.3412 -36.3412 -36.3411 -36.3411 -36.3409 -36.3409 -36.3408 -36.3408 -36.2897 -36.2897 -36.2897 -36.2897 -36.2895 -36.2895 -36.2895 -36.2895 -29.9594 -29.9594 -29.9593 -29.9593 -29.9448 -29.9448 -29.9448 -29.9448 -29.7286 -29.7286 -29.7285 -29.7285 -29.7277 -29.7277 -29.7277 -29.7277 -29.1993 -29.1993 -29.1993 -29.1993 -11.0289 -11.0289 -11.0279 -11.0279 -10.9867 -10.9867 -10.9858 -10.9858 -10.8011 -10.8011 -10.8004 -10.8004 -10.7940 -10.7940 -10.7939 -10.7939 -10.4389 -10.4389 -10.4389 -10.4389 -9.6462 -9.6462 -9.6457 -9.6457 -9.6110 -9.6110 -9.6099 -9.6099 -9.5699 -9.5699 -9.5674 -9.5674 -9.5059 -9.5059 -9.4990 -9.4990 -9.4203 -9.4203 -9.4180 -9.4180 -9.4145 -9.4145 -9.4100 -9.4100 -9.3297 -9.3297 -9.3275 -9.3275 -9.3095 -9.3095 -9.3059 -9.3059 -9.1159 -9.1159 -9.1157 -9.1157 -8.9312 -8.9312 -8.9311 -8.9311 -2.1058 -2.1058 -2.1053 -2.1053 -2.0915 -2.0915 -2.0908 -2.0908 -2.0311 -2.0311 -2.0300 -2.0300 -1.9854 -1.9854 -1.9822 -1.9822 -1.9701 -1.9701 -1.9652 -1.9652 -1.9499 -1.9499 -1.9464 -1.9464 -1.8693 -1.8693 -1.8661 -1.8661 -1.8638 -1.8638 -1.8606 -1.8606 -1.2642 -1.2642 -1.2619 -1.2619 -1.2247 -1.2247 -1.2225 -1.2225 -1.2014 -1.2014 -1.1999 -1.1999 -1.1931 -1.1931 -1.1922 -1.1922 -1.1507 -1.1507 -1.1499 -1.1499 -1.1216 -1.1216 -1.1211 -1.1211 -1.0052 -1.0052 -1.0026 -1.0026 -0.9932 -0.9932 -0.9905 -0.9905 -0.9542 -0.9542 -0.9533 -0.9533 -0.9500 -0.9500 -0.9489 -0.9489 -0.9127 -0.9127 -0.9116 -0.9116 -0.8985 -0.8985 -0.8973 -0.8973 6.6346 6.6346 6.6546 6.6546 6.6775 6.6775 6.6943 6.6943 8.0521 8.0521 8.1109 8.1109 8.3345 8.3345 8.4216 8.4216 8.9855 8.9855 9.0014 9.0014 9.0553 9.0553 9.0759 9.0759 9.1332 9.1332 9.2263 9.2263 9.2700 9.2700 9.3049 9.3049 9.3859 9.3859 9.4655 9.4655 9.5177 9.5177 9.5525 9.5525 9.6152 9.6152 9.6446 9.6446 9.7389 9.7389 9.7653 9.7653 9.7942 9.7942 9.9255 9.9255 10.0423 10.0423 10.1965 10.1965 10.2718 10.2718 10.4137 10.4137 10.4629 10.4629 10.5968 10.5968 10.7206 10.7206 10.7979 10.7979 11.0253 11.0253 11.0586 11.0586 11.2753 11.2753 11.3871 11.3871 11.4399 11.4399 11.4785 11.4785 11.5608 11.5608 11.6839 11.6839 11.7981 11.7981 11.9106 11.9106 12.0974 12.0974 12.1918 12.1918 12.6420 12.6420 12.7395 12.7395 12.8401 12.8401 12.9032 12.9032 13.0354 13.0354 13.2943 13.2943 13.3351 13.3351 13.5136 13.5136 13.7735 13.7735 13.8262 13.8262 13.8849 13.8849 14.1126 14.1126 14.2478 14.2478 14.4453 14.4453 14.4666 14.4666 14.5088 14.5088 14.8134 14.8134 14.8501 14.8501 15.0921 15.0921 15.1157 15.1157 15.2604 15.2604 15.3374 15.3374 15.3939 15.3939 15.4670 15.4670 15.4998 15.4998 15.6101 15.6101 15.8057 15.8057 15.8739 15.8739 15.9002 15.9002 15.9500 15.9500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9515 0.9515 0.1595 0.1595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1510 0.0669 ( 26719 PWs) bands (ev): -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -71.9597 -40.7836 -40.7836 -40.7836 -40.7836 -40.7835 -40.7835 -40.7835 -40.7835 -36.3412 -36.3412 -36.3411 -36.3411 -36.3409 -36.3409 -36.3408 -36.3408 -36.2897 -36.2897 -36.2897 -36.2897 -36.2895 -36.2895 -36.2895 -36.2895 -29.9594 -29.9594 -29.9593 -29.9593 -29.9448 -29.9448 -29.9448 -29.9448 -29.7286 -29.7286 -29.7285 -29.7285 -29.7277 -29.7277 -29.7277 -29.7277 -29.1993 -29.1993 -29.1993 -29.1993 -11.0286 -11.0286 -11.0282 -11.0282 -10.9865 -10.9865 -10.9860 -10.9860 -10.8011 -10.8011 -10.8004 -10.8004 -10.7939 -10.7939 -10.7939 -10.7939 -10.4389 -10.4389 -10.4389 -10.4389 -9.6461 -9.6461 -9.6458 -9.6458 -9.6107 -9.6107 -9.6102 -9.6102 -9.5693 -9.5693 -9.5680 -9.5680 -9.5042 -9.5042 -9.5007 -9.5007 -9.4202 -9.4202 -9.4187 -9.4187 -9.4130 -9.4130 -9.4109 -9.4109 -9.3292 -9.3292 -9.3280 -9.3280 -9.3085 -9.3085 -9.3067 -9.3067 -9.1158 -9.1158 -9.1157 -9.1157 -8.9312 -8.9312 -8.9311 -8.9311 -2.1057 -2.1057 -2.1054 -2.1054 -2.0913 -2.0913 -2.0909 -2.0909 -2.0308 -2.0308 -2.0303 -2.0303 -1.9850 -1.9850 -1.9826 -1.9826 -1.9694 -1.9694 -1.9662 -1.9662 -1.9492 -1.9492 -1.9469 -1.9469 -1.8688 -1.8688 -1.8673 -1.8673 -1.8625 -1.8625 -1.8612 -1.8612 -1.2636 -1.2636 -1.2625 -1.2625 -1.2241 -1.2241 -1.2230 -1.2230 -1.2011 -1.2011 -1.2002 -1.2002 -1.1930 -1.1930 -1.1924 -1.1924 -1.1506 -1.1506 -1.1501 -1.1501 -1.1216 -1.1216 -1.1211 -1.1211 -1.0047 -1.0047 -1.0033 -1.0033 -0.9925 -0.9925 -0.9909 -0.9909 -0.9541 -0.9541 -0.9535 -0.9535 -0.9498 -0.9498 -0.9491 -0.9491 -0.9126 -0.9126 -0.9117 -0.9117 -0.8982 -0.8982 -0.8976 -0.8976 6.6388 6.6388 6.6487 6.6487 6.6826 6.6826 6.6907 6.6907 8.0646 8.0646 8.0935 8.0935 8.3582 8.3582 8.4025 8.4025 8.9909 8.9909 8.9997 8.9997 9.0598 9.0598 9.0712 9.0712 9.1253 9.1253 9.2267 9.2267 9.2778 9.2778 9.2983 9.2983 9.3892 9.3892 9.4597 9.4597 9.5236 9.5236 9.5424 9.5424 9.6246 9.6246 9.6386 9.6386 9.7472 9.7472 9.7749 9.7749 9.8170 9.8170 9.8932 9.8932 10.0769 10.0769 10.1616 10.1616 10.2661 10.2661 10.3270 10.3270 10.5390 10.5390 10.5861 10.5861 10.7608 10.7608 10.8259 10.8259 10.9984 10.9984 11.0249 11.0249 11.3321 11.3321 11.3717 11.3717 11.4315 11.4315 11.4975 11.4975 11.5714 11.5714 11.6245 11.6245 11.8407 11.8407 11.9193 11.9193 12.0918 12.0918 12.1523 12.1523 12.6362 12.6362 12.7142 12.7142 12.8672 12.8672 12.9380 12.9380 13.0187 13.0187 13.1751 13.1751 13.3792 13.3792 13.4718 13.4718 13.8225 13.8225 13.9203 13.9203 14.0142 14.0142 14.0440 14.0440 14.2803 14.2803 14.3694 14.3694 14.5096 14.5096 14.5502 14.5502 14.7263 14.7263 14.8198 14.8198 15.0050 15.0050 15.1326 15.1326 15.1884 15.1884 15.2691 15.2691 15.4323 15.4323 15.5038 15.5038 15.5639 15.5639 15.6456 15.6456 15.7668 15.7668 15.8552 15.8552 15.9426 15.9426 15.9584 15.9584 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7283 0.7283 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.8806 ev ! total energy = -2995.13566118 Ry Harris-Foulkes estimate = -2995.13566118 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1097.20840689 Ry hartree contribution = 716.84323208 Ry xc contribution = -673.15571675 Ry ewald contribution = -1941.61383325 Ry smearing contrib. (-TS) = -0.00093636 Ry convergence has been achieved in 16 iterations Writing output data file Y5xIn2Pdx2.save init_run : 31.74s CPU 25.45s WALL ( 1 calls) electrons : 1377.42s CPU 1076.86s WALL ( 1 calls) Called by init_run: wfcinit : 26.68s CPU 21.64s WALL ( 1 calls) potinit : 0.70s CPU 0.62s WALL ( 1 calls) Called by electrons: c_bands : 979.13s CPU 859.08s WALL ( 16 calls) sum_band : 358.82s CPU 190.39s WALL ( 16 calls) v_of_rho : 1.60s CPU 0.82s WALL ( 17 calls) v_h : 0.12s CPU 0.07s WALL ( 17 calls) v_xc : 1.48s CPU 0.76s WALL ( 17 calls) newd : 37.58s CPU 26.40s WALL ( 17 calls) mix_rho : 1.08s CPU 0.58s WALL ( 16 calls) Called by c_bands: init_us_2 : 4.06s CPU 2.16s WALL ( 396 calls) cegterg : 914.49s CPU 825.53s WALL ( 192 calls) Called by sum_band: sum_band:bec : 20.88s CPU 10.58s WALL ( 192 calls) addusdens : 33.38s CPU 23.05s WALL ( 16 calls) Called by *egterg: h_psi : 451.05s CPU 361.17s WALL ( 871 calls) s_psi : 80.54s CPU 80.53s WALL ( 871 calls) g_psi : 1.20s CPU 1.27s WALL ( 667 calls) cdiaghg : 230.92s CPU 234.82s WALL ( 859 calls) cegterg:over : 60.66s CPU 60.61s WALL ( 667 calls) cegterg:upda : 43.77s CPU 45.38s WALL ( 667 calls) cegterg:last : 23.90s CPU 23.99s WALL ( 192 calls) cdiaghg:chol : 15.90s CPU 16.25s WALL ( 859 calls) cdiaghg:inve : 12.42s CPU 12.70s WALL ( 859 calls) cdiaghg:para : 26.93s CPU 27.20s WALL ( 1718 calls) Called by h_psi: h_psi:vloc : 313.54s CPU 224.24s WALL ( 871 calls) h_psi:vnl : 133.57s CPU 133.96s WALL ( 871 calls) add_vuspsi : 68.20s CPU 68.59s WALL ( 871 calls) General routines calbec : 141.28s CPU 103.96s WALL ( 1063 calls) fft : 4.31s CPU 2.27s WALL ( 511 calls) ffts : 0.42s CPU 0.21s WALL ( 132 calls) fftw : 408.18s CPU 259.20s WALL ( 788792 calls) interpolate : 1.26s CPU 0.66s WALL ( 132 calls) Parallel routines fft_scatter : 126.04s CPU 97.31s WALL ( 789435 calls) PWSCF : 23m46.68s CPU 19m15.21s WALL This run was terminated on: 20: 7: 2 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=