Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:18 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 166 166 43 13874 13874 1863 Max 167 167 44 13879 13879 1870 Sum 5985 5985 1577 499537 499537 67215 bravais-lattice index = 14 lattice parameter (alat) = 13.3490 a.u. unit-cell volume = 5168.6818 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.349024 celldm(2)= 1.322055 celldm(3)= 1.643545 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.322055 0.000000 ) a(3) = ( 0.000000 0.000000 1.643545 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.756398 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608441 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ga 13.00 69.72300 Ga( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2028137), wk = 0.0740741 k( 3) = ( 0.0000000 0.2521326 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2521326 0.2028137), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2028137), wk = 0.1481481 k( 7) = ( 0.3333333 0.2521326 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2521326 0.2028137), wk = 0.1481481 k( 9) = ( 0.0000000 0.2521326 -0.2028137), wk = 0.0740741 k( 10) = ( -0.3333333 0.2521326 -0.2028137), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 499537 G-vectors FFT dimensions: ( 80, 108, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 12.80 Mb ( 3496, 240) NL pseudopotentials 24.75 Mb ( 1748, 928) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.11 Mb ( 13876) G-vector shells 0.05 Mb ( 6783) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 51.21 Mb ( 3496, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 6.80 Mb ( 928, 2, 240) Arrays for rho mixing 4.22 Mb ( 34560, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 199.83629, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 23.5 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 4.4 total cpu time spent up to now is 162.9 secs total energy = -1397.83085736 Ry Harris-Foulkes estimate = -1398.47265578 Ry estimated scf accuracy < 0.94850014 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 4.2 total cpu time spent up to now is 248.5 secs total energy = -1398.03608036 Ry Harris-Foulkes estimate = -1398.28768665 Ry estimated scf accuracy < 0.43736533 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 5.6 total cpu time spent up to now is 330.2 secs total energy = -1398.14996515 Ry Harris-Foulkes estimate = -1398.16683444 Ry estimated scf accuracy < 0.03394219 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 10.6 total cpu time spent up to now is 432.4 secs total energy = -1398.15835858 Ry Harris-Foulkes estimate = -1398.15866565 Ry estimated scf accuracy < 0.00173489 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-07, avg # of iterations = 7.3 total cpu time spent up to now is 513.5 secs total energy = -1398.15872555 Ry Harris-Foulkes estimate = -1398.15877049 Ry estimated scf accuracy < 0.00012220 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 583.3 secs total energy = -1398.15876592 Ry Harris-Foulkes estimate = -1398.15876998 Ry estimated scf accuracy < 0.00001199 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 660.5 secs total energy = -1398.15877070 Ry Harris-Foulkes estimate = -1398.15877043 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 4.0 total cpu time spent up to now is 749.1 secs total energy = -1398.15877098 Ry Harris-Foulkes estimate = -1398.15877096 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.2 total cpu time spent up to now is 823.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 62419 PWs) bands (ev): -16.3119 -16.3119 -16.3041 -16.3041 -16.3029 -16.3029 -16.3012 -16.3012 -12.7755 -12.7755 -12.7681 -12.7681 -12.7450 -12.7450 -12.7390 -12.7390 -12.7274 -12.7274 -12.7254 -12.7254 -12.7232 -12.7232 -12.7147 -12.7147 -12.6145 -12.6145 -12.5927 -12.5927 -12.5781 -12.5781 -12.5650 -12.5650 -12.5606 -12.5606 -12.5326 -12.5326 -12.4976 -12.4976 -12.4822 -12.4822 -11.8619 -11.8619 -11.8579 -11.8579 -11.8569 -11.8569 -11.8539 -11.8539 -11.8329 -11.8329 -11.8310 -11.8310 -11.8289 -11.8289 -11.8287 -11.8287 -11.1380 -11.1380 -11.1258 -11.1258 -11.0899 -11.0899 -11.0896 -11.0896 -11.0871 -11.0871 -11.0742 -11.0742 -11.0539 -11.0539 -11.0424 -11.0424 -10.9910 -10.9910 -10.9819 -10.9819 -10.9731 -10.9731 -10.9493 -10.9493 -5.1257 -5.1257 -5.1199 -5.1199 -5.1058 -5.1058 -5.0916 -5.0916 -4.0772 -4.0772 -3.9939 -3.9939 -3.9627 -3.9627 -3.8237 -3.8237 -3.7299 -3.7299 -3.7279 -3.7279 -3.7158 -3.7158 -3.7066 -3.7066 -3.6483 -3.6483 -3.5681 -3.5681 -3.4529 -3.4529 -3.3509 -3.3509 -1.5627 -1.5627 -1.4435 -1.4435 -1.3250 -1.3250 -1.3088 -1.3088 -1.2593 -1.2593 -1.1975 -1.1975 -1.1871 -1.1871 -1.1389 -1.1389 -1.1114 -1.1114 -0.9973 -0.9973 -0.9552 -0.9552 -0.8405 -0.8405 -0.1806 -0.1806 -0.1114 -0.1114 -0.0992 -0.0992 -0.0086 -0.0086 0.0084 0.0084 0.0692 0.0692 0.1362 0.1362 0.1628 0.1628 0.2548 0.2548 0.2609 0.2609 0.2656 0.2656 0.3070 0.3070 0.3480 0.3480 0.4148 0.4148 0.4273 0.4273 0.4906 0.4906 0.5901 0.5901 0.6102 0.6102 0.6549 0.6549 0.7215 0.7215 0.7258 0.7258 0.7502 0.7502 0.7737 0.7737 0.8093 0.8093 0.8159 0.8159 0.8556 0.8556 0.8721 0.8721 0.8903 0.8903 0.9343 0.9343 0.9411 0.9411 0.9760 0.9760 1.0102 1.0102 5.7960 5.7960 6.0985 6.0985 6.7500 6.7500 6.7724 6.7724 7.5727 7.5727 8.1675 8.1675 8.2104 8.2104 8.2339 8.2339 8.2528 8.2528 8.2875 8.2875 8.3293 8.3293 8.4356 8.4356 8.6348 8.6348 8.7316 8.7316 8.8307 8.8307 8.9109 8.9109 9.0759 9.0759 9.1341 9.1341 9.1629 9.1629 9.1741 9.1743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2028 ( 62410 PWs) bands (ev): -16.3101 -16.3101 -16.3064 -16.3064 -16.3022 -16.3022 -16.3013 -16.3013 -12.7736 -12.7736 -12.7697 -12.7697 -12.7442 -12.7442 -12.7410 -12.7410 -12.7269 -12.7269 -12.7260 -12.7260 -12.7205 -12.7205 -12.7166 -12.7166 -12.6077 -12.6077 -12.5967 -12.5967 -12.5749 -12.5749 -12.5670 -12.5670 -12.5587 -12.5587 -12.5474 -12.5474 -12.4882 -12.4882 -12.4824 -12.4824 -11.8612 -11.8612 -11.8596 -11.8596 -11.8554 -11.8554 -11.8543 -11.8543 -11.8325 -11.8325 -11.8315 -11.8315 -11.8289 -11.8289 -11.8286 -11.8286 -11.1340 -11.1340 -11.1272 -11.1272 -11.0922 -11.0922 -11.0889 -11.0889 -11.0841 -11.0841 -11.0777 -11.0777 -11.0508 -11.0508 -11.0446 -11.0446 -10.9924 -10.9924 -10.9892 -10.9892 -10.9627 -10.9627 -10.9525 -10.9525 -5.1258 -5.1258 -5.1214 -5.1214 -5.1019 -5.1019 -5.0942 -5.0942 -4.1050 -4.1050 -4.0566 -4.0566 -3.8715 -3.8715 -3.7675 -3.7675 -3.7480 -3.7480 -3.7296 -3.7296 -3.6926 -3.6926 -3.6613 -3.6613 -3.6387 -3.6387 -3.5651 -3.5651 -3.5097 -3.5097 -3.4312 -3.4312 -1.5233 -1.5233 -1.4658 -1.4658 -1.3380 -1.3380 -1.2969 -1.2969 -1.2607 -1.2607 -1.2329 -1.2329 -1.1690 -1.1690 -1.1368 -1.1368 -1.0831 -1.0831 -0.9983 -0.9983 -0.9423 -0.9423 -0.8682 -0.8682 -0.1798 -0.1798 -0.1218 -0.1218 -0.0468 -0.0468 -0.0435 -0.0435 0.0498 0.0498 0.0808 0.0808 0.1573 0.1573 0.1965 0.1965 0.2011 0.2011 0.2116 0.2116 0.2954 0.2954 0.3281 0.3281 0.3678 0.3678 0.3895 0.3895 0.4845 0.4845 0.4956 0.4956 0.5310 0.5310 0.6579 0.6579 0.6669 0.6669 0.6756 0.6756 0.7080 0.7080 0.7632 0.7632 0.7833 0.7833 0.7929 0.7929 0.8131 0.8131 0.8255 0.8255 0.8589 0.8589 0.8982 0.8982 0.9081 0.9081 0.9522 0.9522 0.9684 0.9684 0.9972 0.9972 5.9343 5.9343 6.0666 6.0666 6.6881 6.6881 6.7412 6.7412 7.6764 7.6764 7.9315 7.9315 8.1945 8.1945 8.3159 8.3159 8.3242 8.3242 8.3848 8.3848 8.4392 8.4392 8.5306 8.5306 8.5483 8.5483 8.6007 8.6007 8.6665 8.6665 8.7511 8.7511 9.1106 9.1106 9.1479 9.1479 9.1536 9.1536 9.2228 9.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.0000 ( 62426 PWs) bands (ev): -16.3098 -16.3098 -16.3055 -16.3055 -16.3032 -16.3032 -16.3015 -16.3015 -12.7680 -12.7680 -12.7633 -12.7633 -12.7528 -12.7528 -12.7482 -12.7482 -12.7327 -12.7327 -12.7291 -12.7291 -12.7147 -12.7147 -12.7125 -12.7125 -12.6006 -12.6006 -12.5896 -12.5896 -12.5816 -12.5816 -12.5722 -12.5722 -12.5476 -12.5476 -12.5292 -12.5292 -12.5052 -12.5052 -12.5008 -12.5008 -11.8602 -11.8602 -11.8585 -11.8585 -11.8564 -11.8564 -11.8547 -11.8547 -11.8324 -11.8324 -11.8309 -11.8309 -11.8296 -11.8296 -11.8283 -11.8283 -11.1236 -11.1236 -11.1120 -11.1120 -11.1102 -11.1102 -11.0849 -11.0849 -11.0793 -11.0793 -11.0714 -11.0714 -11.0548 -11.0548 -11.0533 -11.0533 -10.9911 -10.9911 -10.9783 -10.9783 -10.9711 -10.9711 -10.9580 -10.9580 -5.1270 -5.1270 -5.1163 -5.1163 -5.1130 -5.1130 -5.0995 -5.0995 -4.0702 -4.0702 -3.9940 -3.9940 -3.9700 -3.9700 -3.9168 -3.9168 -3.7315 -3.7315 -3.7265 -3.7265 -3.6985 -3.6985 -3.6666 -3.6666 -3.6009 -3.6009 -3.5083 -3.5083 -3.4715 -3.4715 -3.4137 -3.4137 -1.4581 -1.4581 -1.3897 -1.3897 -1.3476 -1.3476 -1.2653 -1.2653 -1.2300 -1.2300 -1.2236 -1.2236 -1.1436 -1.1436 -1.1332 -1.1332 -1.1204 -1.1204 -1.0354 -1.0354 -1.0237 -1.0237 -0.9853 -0.9853 -0.1912 -0.1912 -0.1315 -0.1315 -0.0033 -0.0033 0.0138 0.0138 0.0488 0.0488 0.0515 0.0515 0.0643 0.0643 0.1616 0.1616 0.2124 0.2124 0.2473 0.2473 0.3126 0.3126 0.3505 0.3505 0.4060 0.4060 0.4186 0.4186 0.4583 0.4583 0.4734 0.4734 0.5417 0.5417 0.6395 0.6395 0.6491 0.6491 0.6643 0.6643 0.7406 0.7406 0.7770 0.7770 0.7954 0.7954 0.7963 0.7963 0.8342 0.8342 0.8437 0.8437 0.8528 0.8528 0.8587 0.8587 0.9028 0.9028 0.9400 0.9400 0.9683 0.9683 1.0030 1.0030 6.0518 6.0518 6.2500 6.2500 6.4993 6.4993 6.5823 6.5823 7.6773 7.6773 8.0485 8.0485 8.2766 8.2766 8.3047 8.3047 8.3590 8.3590 8.3969 8.3969 8.4363 8.4363 8.5889 8.5889 8.7539 8.7539 8.8184 8.8184 8.8888 8.8888 8.9337 8.9337 8.9489 8.9489 8.9863 8.9863 9.1174 9.1177 9.1375 9.1375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521 0.2028 ( 62418 PWs) bands (ev): -16.3084 -16.3084 -16.3058 -16.3058 -16.3036 -16.3036 -16.3022 -16.3022 -12.7668 -12.7668 -12.7645 -12.7645 -12.7516 -12.7516 -12.7490 -12.7490 -12.7322 -12.7322 -12.7303 -12.7303 -12.7140 -12.7140 -12.7130 -12.7130 -12.5996 -12.5996 -12.5941 -12.5941 -12.5767 -12.5767 -12.5712 -12.5712 -12.5456 -12.5456 -12.5360 -12.5360 -12.5038 -12.5038 -12.5001 -12.5001 -11.8598 -11.8598 -11.8590 -11.8590 -11.8558 -11.8558 -11.8550 -11.8550 -11.8320 -11.8320 -11.8312 -11.8312 -11.8293 -11.8293 -11.8287 -11.8287 -11.1195 -11.1195 -11.1141 -11.1141 -11.1002 -11.1002 -11.0855 -11.0855 -11.0828 -11.0828 -11.0779 -11.0779 -11.0541 -11.0541 -11.0524 -11.0524 -10.9901 -10.9901 -10.9846 -10.9846 -10.9662 -10.9662 -10.9605 -10.9605 -5.1233 -5.1233 -5.1174 -5.1174 -5.1105 -5.1105 -5.1028 -5.1028 -4.0660 -4.0660 -4.0229 -4.0229 -3.9426 -3.9426 -3.9025 -3.9025 -3.7270 -3.7270 -3.7156 -3.7156 -3.6928 -3.6928 -3.6811 -3.6811 -3.5690 -3.5690 -3.5089 -3.5089 -3.5011 -3.5011 -3.4585 -3.4585 -1.4241 -1.4241 -1.3815 -1.3815 -1.3543 -1.3543 -1.2692 -1.2692 -1.2045 -1.2045 -1.1890 -1.1890 -1.1641 -1.1641 -1.1587 -1.1587 -1.1133 -1.1133 -1.0688 -1.0688 -1.0134 -1.0134 -0.9912 -0.9912 -0.1606 -0.1606 -0.0771 -0.0771 -0.0364 -0.0364 -0.0313 -0.0313 0.0362 0.0362 0.0491 0.0491 0.1518 0.1518 0.1820 0.1820 0.2068 0.2068 0.2681 0.2681 0.2729 0.2729 0.3302 0.3302 0.3569 0.3569 0.3787 0.3787 0.4808 0.4808 0.5055 0.5055 0.5532 0.5532 0.5640 0.5640 0.6178 0.6178 0.6357 0.6357 0.7623 0.7623 0.7850 0.7850 0.8006 0.8006 0.8172 0.8172 0.8284 0.8284 0.8442 0.8442 0.8664 0.8664 0.8886 0.8886 0.9148 0.9148 0.9282 0.9282 0.9731 0.9731 0.9925 0.9925 6.1326 6.1326 6.2194 6.2194 6.5036 6.5036 6.5540 6.5540 7.7580 7.7580 7.9616 7.9616 8.2742 8.2742 8.3522 8.3522 8.3987 8.3987 8.4640 8.4640 8.5299 8.5299 8.6004 8.6004 8.7017 8.7017 8.7418 8.7418 8.8007 8.8007 8.8611 8.8611 8.9632 8.9632 9.0251 9.0251 9.0713 9.0713 9.0974 9.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 62454 PWs) bands (ev): -16.3091 -16.3091 -16.3046 -16.3046 -16.3031 -16.3031 -16.3016 -16.3016 -12.7775 -12.7775 -12.7613 -12.7613 -12.7554 -12.7554 -12.7443 -12.7443 -12.7380 -12.7380 -12.7302 -12.7302 -12.7267 -12.7267 -12.7232 -12.7232 -12.5980 -12.5980 -12.5895 -12.5895 -12.5785 -12.5785 -12.5668 -12.5668 -12.5351 -12.5351 -12.4948 -12.4948 -12.4916 -12.4916 -12.4783 -12.4783 -11.8654 -11.8654 -11.8607 -11.8607 -11.8576 -11.8576 -11.8565 -11.8565 -11.8325 -11.8325 -11.8299 -11.8299 -11.8293 -11.8293 -11.8287 -11.8287 -11.1545 -11.1545 -11.1425 -11.1425 -11.1253 -11.1253 -11.1017 -11.1017 -11.0810 -11.0810 -11.0738 -11.0738 -11.0645 -11.0645 -11.0516 -11.0516 -10.9975 -10.9975 -10.9780 -10.9780 -10.9713 -10.9713 -10.9575 -10.9575 -5.1170 -5.1170 -5.1066 -5.1066 -5.0985 -5.0985 -5.0895 -5.0895 -3.9371 -3.9371 -3.9072 -3.9072 -3.8614 -3.8614 -3.8068 -3.8068 -3.7176 -3.7176 -3.7149 -3.7149 -3.6903 -3.6903 -3.6583 -3.6583 -3.6243 -3.6243 -3.5339 -3.5339 -3.4618 -3.4618 -3.4259 -3.4259 -1.6258 -1.6258 -1.4181 -1.4181 -1.3851 -1.3851 -1.3611 -1.3611 -1.2678 -1.2678 -1.1893 -1.1893 -1.1298 -1.1298 -1.1041 -1.1041 -0.9717 -0.9717 -0.9517 -0.9517 -0.9373 -0.9373 -0.9333 -0.9333 -0.1559 -0.1559 -0.1368 -0.1368 -0.1241 -0.1241 0.0861 0.0861 0.1011 0.1011 0.1174 0.1174 0.1227 0.1227 0.1871 0.1871 0.2143 0.2143 0.2305 0.2305 0.2485 0.2485 0.3575 0.3575 0.3591 0.3591 0.3833 0.3833 0.4131 0.4131 0.4178 0.4178 0.4567 0.4567 0.5022 0.5022 0.5557 0.5557 0.5837 0.5837 0.6532 0.6532 0.6725 0.6725 0.7170 0.7170 0.7484 0.7484 0.7785 0.7785 0.7972 0.7972 0.8146 0.8146 0.8181 0.8181 0.8413 0.8413 0.8450 0.8450 0.8802 0.8802 0.9097 0.9097 6.3468 6.3468 6.5023 6.5023 6.8596 6.8596 6.8649 6.8649 8.1228 8.1228 8.2257 8.2257 8.2322 8.2322 8.3446 8.3446 8.4070 8.4070 8.4450 8.4450 8.6015 8.6015 8.6359 8.6359 8.6972 8.6972 8.7024 8.7024 8.8458 8.8458 8.9046 8.9046 9.0329 9.0330 9.0622 9.0622 9.1360 9.1360 9.2215 9.2215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.2028 ( 62466 PWs) bands (ev): -16.3077 -16.3077 -16.3047 -16.3047 -16.3037 -16.3037 -16.3022 -16.3022 -12.7772 -12.7772 -12.7599 -12.7599 -12.7569 -12.7569 -12.7454 -12.7454 -12.7376 -12.7376 -12.7292 -12.7292 -12.7267 -12.7267 -12.7238 -12.7238 -12.5982 -12.5982 -12.5862 -12.5862 -12.5801 -12.5801 -12.5690 -12.5690 -12.5266 -12.5266 -12.5073 -12.5073 -12.4864 -12.4864 -12.4789 -12.4789 -11.8656 -11.8656 -11.8599 -11.8599 -11.8584 -11.8584 -11.8561 -11.8561 -11.8323 -11.8323 -11.8298 -11.8298 -11.8294 -11.8294 -11.8288 -11.8288 -11.1534 -11.1534 -11.1357 -11.1357 -11.1247 -11.1247 -11.1107 -11.1107 -11.0785 -11.0785 -11.0693 -11.0693 -11.0655 -11.0655 -11.0542 -11.0542 -11.0013 -11.0013 -10.9742 -10.9742 -10.9713 -10.9713 -10.9600 -10.9600 -5.1160 -5.1160 -5.1043 -5.1043 -5.0989 -5.0989 -5.0919 -5.0919 -3.9567 -3.9567 -3.9339 -3.9339 -3.8230 -3.8230 -3.7837 -3.7837 -3.7157 -3.7157 -3.7101 -3.7101 -3.6825 -3.6825 -3.6575 -3.6575 -3.5888 -3.5888 -3.5275 -3.5275 -3.5023 -3.5023 -3.4691 -3.4691 -1.5870 -1.5870 -1.4851 -1.4851 -1.4024 -1.4024 -1.3597 -1.3597 -1.2127 -1.2127 -1.1563 -1.1563 -1.1088 -1.1088 -1.0951 -1.0951 -1.0186 -1.0186 -0.9907 -0.9907 -0.9253 -0.9253 -0.9233 -0.9233 -0.1618 -0.1618 -0.1331 -0.1331 -0.0178 -0.0178 0.0578 0.0578 0.0995 0.0995 0.1088 0.1088 0.1191 0.1191 0.1928 0.1928 0.1996 0.1996 0.2195 0.2195 0.2851 0.2851 0.3097 0.3097 0.3382 0.3382 0.3546 0.3546 0.3959 0.3959 0.4111 0.4111 0.5075 0.5075 0.5325 0.5325 0.5631 0.5631 0.5962 0.5962 0.6264 0.6264 0.6766 0.6766 0.6910 0.6910 0.7183 0.7183 0.7445 0.7445 0.7771 0.7771 0.8162 0.8162 0.8303 0.8303 0.8504 0.8504 0.8635 0.8635 0.8976 0.8976 0.9154 0.9154 6.4154 6.4154 6.4827 6.4827 6.8420 6.8420 6.8607 6.8607 8.1798 8.1798 8.2280 8.2280 8.2525 8.2525 8.3049 8.3049 8.3411 8.3411 8.4472 8.4472 8.4992 8.4992 8.6430 8.6430 8.7558 8.7558 8.8210 8.8210 8.8886 8.8886 8.9342 8.9342 8.9599 8.9599 9.0466 9.0466 9.2064 9.2065 9.2272 9.2272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.0000 ( 62462 PWs) bands (ev): -16.3080 -16.3080 -16.3057 -16.3057 -16.3026 -16.3026 -16.3019 -16.3019 -12.7725 -12.7725 -12.7643 -12.7643 -12.7544 -12.7544 -12.7510 -12.7510 -12.7371 -12.7371 -12.7316 -12.7316 -12.7242 -12.7242 -12.7196 -12.7196 -12.6017 -12.6017 -12.5901 -12.5901 -12.5754 -12.5754 -12.5649 -12.5649 -12.5275 -12.5275 -12.5078 -12.5078 -12.4900 -12.4900 -12.4818 -12.4818 -11.8639 -11.8639 -11.8612 -11.8612 -11.8581 -11.8581 -11.8568 -11.8568 -11.8320 -11.8320 -11.8307 -11.8307 -11.8289 -11.8289 -11.8282 -11.8282 -11.1485 -11.1485 -11.1446 -11.1446 -11.1139 -11.1139 -11.1098 -11.1098 -11.0916 -11.0916 -11.0797 -11.0797 -11.0567 -11.0567 -11.0502 -11.0502 -10.9944 -10.9944 -10.9815 -10.9815 -10.9664 -10.9664 -10.9544 -10.9544 -5.1231 -5.1231 -5.1166 -5.1166 -5.0948 -5.0948 -5.0893 -5.0893 -3.9774 -3.9774 -3.9418 -3.9418 -3.8547 -3.8547 -3.8379 -3.8379 -3.7165 -3.7165 -3.7011 -3.7011 -3.6865 -3.6865 -3.6666 -3.6666 -3.5764 -3.5764 -3.5112 -3.5112 -3.4410 -3.4410 -3.4098 -3.4098 -1.5128 -1.5128 -1.4291 -1.4291 -1.4112 -1.4112 -1.3389 -1.3389 -1.2592 -1.2592 -1.2131 -1.2131 -1.1490 -1.1490 -1.1045 -1.1045 -1.0384 -1.0384 -0.9897 -0.9897 -0.9516 -0.9516 -0.9425 -0.9425 -0.1791 -0.1791 -0.1593 -0.1593 -0.0541 -0.0541 0.0436 0.0436 0.0790 0.0790 0.1064 0.1064 0.1613 0.1613 0.1865 0.1865 0.2274 0.2274 0.2861 0.2861 0.3044 0.3044 0.3474 0.3474 0.3660 0.3660 0.3827 0.3827 0.3986 0.3986 0.4250 0.4250 0.4544 0.4544 0.4976 0.4976 0.5264 0.5264 0.5725 0.5725 0.6012 0.6012 0.7000 0.7000 0.7088 0.7088 0.7483 0.7483 0.7596 0.7596 0.7799 0.7799 0.8118 0.8118 0.8350 0.8350 0.8459 0.8459 0.8572 0.8572 0.9154 0.9154 0.9227 0.9227 6.4805 6.4805 6.5819 6.5819 6.7257 6.7257 6.7587 6.7587 8.2125 8.2125 8.2769 8.2769 8.2964 8.2964 8.3762 8.3762 8.4417 8.4417 8.4990 8.4990 8.6152 8.6152 8.6636 8.6636 8.7303 8.7303 8.7448 8.7448 8.8591 8.8591 8.8778 8.8778 8.9888 8.9888 9.0838 9.0838 9.1560 9.1561 9.1857 9.1857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521 0.2028 ( 62471 PWs) bands (ev): -16.3067 -16.3067 -16.3050 -16.3050 -16.3037 -16.3037 -16.3027 -16.3027 -12.7723 -12.7723 -12.7636 -12.7636 -12.7558 -12.7558 -12.7507 -12.7507 -12.7355 -12.7355 -12.7305 -12.7305 -12.7250 -12.7250 -12.7218 -12.7218 -12.6005 -12.6005 -12.5911 -12.5911 -12.5745 -12.5745 -12.5664 -12.5664 -12.5198 -12.5198 -12.5061 -12.5061 -12.4947 -12.4947 -12.4860 -12.4860 -11.8640 -11.8640 -11.8609 -11.8609 -11.8584 -11.8584 -11.8568 -11.8568 -11.8317 -11.8317 -11.8304 -11.8304 -11.8291 -11.8291 -11.8286 -11.8286 -11.1467 -11.1467 -11.1408 -11.1408 -11.1172 -11.1172 -11.1119 -11.1119 -11.0821 -11.0821 -11.0757 -11.0757 -11.0631 -11.0631 -11.0566 -11.0566 -10.9936 -10.9936 -10.9790 -10.9790 -10.9665 -10.9665 -10.9585 -10.9585 -5.1180 -5.1180 -5.1116 -5.1116 -5.0985 -5.0985 -5.0947 -5.0947 -3.9591 -3.9591 -3.9333 -3.9333 -3.8731 -3.8731 -3.8505 -3.8505 -3.7144 -3.7144 -3.7005 -3.7005 -3.6865 -3.6865 -3.6736 -3.6736 -3.5357 -3.5357 -3.4961 -3.4961 -3.4663 -3.4663 -3.4434 -3.4434 -1.4947 -1.4947 -1.4423 -1.4423 -1.4041 -1.4041 -1.3658 -1.3658 -1.2242 -1.2242 -1.1611 -1.1611 -1.1327 -1.1327 -1.0974 -1.0974 -1.0632 -1.0632 -1.0032 -1.0032 -0.9755 -0.9755 -0.9571 -0.9571 -0.1640 -0.1640 -0.1269 -0.1269 -0.0583 -0.0583 0.0261 0.0261 0.0528 0.0528 0.0759 0.0759 0.1618 0.1618 0.1986 0.1986 0.2442 0.2442 0.2688 0.2688 0.3112 0.3112 0.3258 0.3258 0.3589 0.3589 0.3758 0.3758 0.4219 0.4219 0.4410 0.4410 0.4613 0.4613 0.4998 0.4998 0.5178 0.5178 0.5855 0.5855 0.6036 0.6036 0.6659 0.6659 0.7290 0.7290 0.7423 0.7423 0.7656 0.7656 0.7870 0.7870 0.8084 0.8084 0.8333 0.8333 0.8614 0.8614 0.8718 0.8718 0.8854 0.8854 0.9116 0.9116 6.5206 6.5206 6.5638 6.5638 6.7302 6.7302 6.7506 6.7506 8.2309 8.2309 8.2933 8.2933 8.3307 8.3307 8.3641 8.3641 8.4225 8.4225 8.4580 8.4580 8.6090 8.6090 8.6884 8.6884 8.7825 8.7825 8.7957 8.7957 8.8580 8.8580 8.9447 8.9447 8.9818 8.9818 9.0566 9.0566 9.1296 9.1297 9.1695 9.1695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.2028 ( 62418 PWs) bands (ev): -16.3084 -16.3084 -16.3058 -16.3058 -16.3036 -16.3036 -16.3022 -16.3022 -12.7668 -12.7668 -12.7645 -12.7645 -12.7516 -12.7516 -12.7490 -12.7490 -12.7322 -12.7322 -12.7303 -12.7303 -12.7140 -12.7140 -12.7130 -12.7130 -12.5996 -12.5996 -12.5941 -12.5941 -12.5767 -12.5767 -12.5712 -12.5712 -12.5456 -12.5456 -12.5360 -12.5360 -12.5038 -12.5038 -12.5002 -12.5002 -11.8598 -11.8598 -11.8590 -11.8590 -11.8558 -11.8558 -11.8550 -11.8550 -11.8320 -11.8320 -11.8312 -11.8312 -11.8294 -11.8294 -11.8287 -11.8287 -11.1196 -11.1196 -11.1141 -11.1141 -11.1002 -11.1002 -11.0855 -11.0855 -11.0828 -11.0828 -11.0779 -11.0779 -11.0541 -11.0541 -11.0524 -11.0524 -10.9901 -10.9901 -10.9846 -10.9846 -10.9662 -10.9662 -10.9605 -10.9605 -5.1233 -5.1233 -5.1174 -5.1174 -5.1105 -5.1105 -5.1028 -5.1028 -4.0660 -4.0660 -4.0229 -4.0229 -3.9426 -3.9426 -3.9025 -3.9025 -3.7270 -3.7270 -3.7156 -3.7156 -3.6928 -3.6928 -3.6811 -3.6811 -3.5690 -3.5690 -3.5089 -3.5089 -3.5011 -3.5011 -3.4585 -3.4585 -1.4241 -1.4241 -1.3815 -1.3815 -1.3543 -1.3543 -1.2692 -1.2692 -1.2045 -1.2045 -1.1890 -1.1890 -1.1641 -1.1641 -1.1587 -1.1587 -1.1132 -1.1132 -1.0688 -1.0688 -1.0134 -1.0134 -0.9912 -0.9912 -0.1606 -0.1606 -0.0770 -0.0770 -0.0364 -0.0364 -0.0313 -0.0313 0.0362 0.0362 0.0491 0.0491 0.1518 0.1518 0.1820 0.1820 0.2068 0.2068 0.2681 0.2681 0.2729 0.2729 0.3302 0.3302 0.3569 0.3569 0.3788 0.3788 0.4808 0.4808 0.5055 0.5055 0.5532 0.5532 0.5640 0.5640 0.6179 0.6179 0.6357 0.6357 0.7623 0.7623 0.7850 0.7850 0.8006 0.8006 0.8172 0.8172 0.8284 0.8284 0.8442 0.8442 0.8664 0.8664 0.8886 0.8886 0.9148 0.9148 0.9282 0.9282 0.9731 0.9731 0.9925 0.9925 6.1326 6.1326 6.2194 6.2194 6.5036 6.5036 6.5540 6.5540 7.7580 7.7580 7.9616 7.9616 8.2742 8.2742 8.3522 8.3522 8.3987 8.3987 8.4640 8.4640 8.5299 8.5299 8.6004 8.6004 8.7017 8.7017 8.7418 8.7418 8.8007 8.8007 8.8611 8.8611 8.9632 8.9632 9.0252 9.0252 9.0713 9.0713 9.0974 9.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.2028 ( 62471 PWs) bands (ev): -16.3067 -16.3067 -16.3050 -16.3050 -16.3037 -16.3037 -16.3027 -16.3027 -12.7723 -12.7723 -12.7636 -12.7636 -12.7558 -12.7558 -12.7507 -12.7507 -12.7355 -12.7355 -12.7305 -12.7305 -12.7250 -12.7250 -12.7218 -12.7218 -12.6005 -12.6005 -12.5911 -12.5911 -12.5745 -12.5745 -12.5664 -12.5664 -12.5198 -12.5198 -12.5061 -12.5061 -12.4947 -12.4947 -12.4860 -12.4860 -11.8640 -11.8640 -11.8609 -11.8609 -11.8584 -11.8584 -11.8568 -11.8568 -11.8317 -11.8317 -11.8304 -11.8304 -11.8291 -11.8291 -11.8286 -11.8286 -11.1467 -11.1467 -11.1408 -11.1408 -11.1172 -11.1172 -11.1119 -11.1119 -11.0821 -11.0821 -11.0757 -11.0757 -11.0631 -11.0631 -11.0566 -11.0566 -10.9936 -10.9936 -10.9790 -10.9790 -10.9665 -10.9665 -10.9585 -10.9585 -5.1180 -5.1180 -5.1116 -5.1116 -5.0985 -5.0985 -5.0947 -5.0947 -3.9591 -3.9591 -3.9333 -3.9333 -3.8731 -3.8731 -3.8505 -3.8505 -3.7144 -3.7144 -3.7005 -3.7005 -3.6865 -3.6865 -3.6736 -3.6736 -3.5357 -3.5357 -3.4961 -3.4961 -3.4663 -3.4663 -3.4434 -3.4434 -1.4947 -1.4947 -1.4423 -1.4423 -1.4041 -1.4041 -1.3658 -1.3658 -1.2242 -1.2242 -1.1611 -1.1611 -1.1327 -1.1327 -1.0974 -1.0974 -1.0632 -1.0632 -1.0032 -1.0032 -0.9754 -0.9754 -0.9571 -0.9571 -0.1640 -0.1640 -0.1269 -0.1269 -0.0583 -0.0583 0.0261 0.0261 0.0528 0.0528 0.0759 0.0759 0.1617 0.1617 0.1986 0.1986 0.2442 0.2442 0.2688 0.2688 0.3111 0.3111 0.3258 0.3258 0.3589 0.3589 0.3758 0.3758 0.4219 0.4219 0.4410 0.4410 0.4613 0.4613 0.4998 0.4998 0.5178 0.5178 0.5855 0.5855 0.6036 0.6036 0.6659 0.6659 0.7290 0.7290 0.7423 0.7423 0.7656 0.7656 0.7870 0.7870 0.8084 0.8084 0.8333 0.8333 0.8614 0.8614 0.8718 0.8718 0.8854 0.8854 0.9116 0.9116 6.5206 6.5206 6.5638 6.5638 6.7302 6.7302 6.7506 6.7506 8.2309 8.2309 8.2933 8.2933 8.3307 8.3307 8.3641 8.3641 8.4225 8.4225 8.4580 8.4580 8.6090 8.6090 8.6884 8.6884 8.7825 8.7825 8.7957 8.7957 8.8580 8.8580 8.9447 8.9447 8.9818 8.9818 9.0566 9.0566 9.1297 9.1297 9.1696 9.1697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8561 ev ! total energy = -1398.15877099 Ry Harris-Foulkes estimate = -1398.15877099 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -828.29967509 Ry hartree contribution = 517.15442046 Ry xc contribution = -373.37115542 Ry ewald contribution = -713.64236095 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsGaCl4.save init_run : 28.05s CPU 21.07s WALL ( 1 calls) electrons : 1028.69s CPU 799.75s WALL ( 1 calls) Called by init_run: wfcinit : 23.94s CPU 18.06s WALL ( 1 calls) potinit : 0.39s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 810.64s CPU 680.14s WALL ( 10 calls) sum_band : 199.58s CPU 106.17s WALL ( 10 calls) v_of_rho : 0.55s CPU 0.29s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.52s CPU 0.27s WALL ( 10 calls) newd : 18.86s CPU 13.65s WALL ( 10 calls) mix_rho : 0.55s CPU 0.29s WALL ( 10 calls) Called by c_bands: init_us_2 : 7.48s CPU 3.96s WALL ( 210 calls) cegterg : 725.73s CPU 623.35s WALL ( 100 calls) Called by sum_band: sum_band:bec : 9.14s CPU 4.85s WALL ( 100 calls) addusdens : 9.42s CPU 6.25s WALL ( 10 calls) Called by *egterg: h_psi : 454.73s CPU 340.71s WALL ( 609 calls) s_psi : 74.54s CPU 74.57s WALL ( 609 calls) g_psi : 1.59s CPU 1.59s WALL ( 499 calls) cdiaghg : 82.13s CPU 83.24s WALL ( 589 calls) cegterg:over : 49.70s CPU 49.66s WALL ( 499 calls) cegterg:upda : 43.18s CPU 46.75s WALL ( 499 calls) cegterg:last : 15.16s CPU 15.17s WALL ( 100 calls) cdiaghg:chol : 5.63s CPU 5.78s WALL ( 589 calls) cdiaghg:inve : 4.16s CPU 4.28s WALL ( 589 calls) cdiaghg:para : 8.28s CPU 8.33s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 301.53s CPU 187.40s WALL ( 609 calls) h_psi:vnl : 149.71s CPU 149.94s WALL ( 609 calls) add_vuspsi : 74.41s CPU 74.62s WALL ( 609 calls) General routines calbec : 144.23s CPU 112.90s WALL ( 709 calls) fft : 1.62s CPU 0.87s WALL ( 192 calls) fftw : 374.06s CPU 217.09s WALL ( 322428 calls) Parallel routines fft_scatter : 89.04s CPU 69.15s WALL ( 322620 calls) PWSCF : 17m57.31s CPU 14m53.63s WALL This run was terminated on: 0:44:12 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=