Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 10 4755 4603 642 Max 40 40 11 4778 4633 663 Sum 2869 2813 749 343139 332449 46837 bravais-lattice index = 14 lattice parameter (alat) = 8.6776 a.u. unit-cell volume = 3437.8050 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 8.677622 celldm(2)= 1.464721 celldm(3)= 3.591899 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 1.464721 0.000000 ) a(3) = ( 0.000000 0.000000 3.591899 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.682724 -0.000000 ) b(3) = ( 0.000000 0.000000 0.278404 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 N 5.00 14.00670 N( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7959495 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7959495 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.0928014), wk = 0.0190476 k( 3) = ( 0.0000000 0.1365448 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1365448 0.0928014), wk = 0.0380952 k( 5) = ( 0.0000000 0.2730895 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2730895 0.0928014), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.0928014), wk = 0.0380952 k( 9) = ( 0.1428571 0.1365448 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 0.1365448 0.0928014), wk = 0.0380952 k( 11) = ( 0.1428571 0.2730895 -0.0000000), wk = 0.0190476 k( 12) = ( 0.1428571 0.2730895 0.0928014), wk = 0.0380952 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.0928014), wk = 0.0380952 k( 15) = ( 0.2857143 0.1365448 -0.0000000), wk = 0.0190476 k( 16) = ( 0.2857143 0.1365448 0.0928014), wk = 0.0380952 k( 17) = ( 0.2857143 0.2730895 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 0.2730895 0.0928014), wk = 0.0380952 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.0928014), wk = 0.0380952 k( 21) = ( 0.4285714 0.1365448 -0.0000000), wk = 0.0190476 k( 22) = ( 0.4285714 0.1365448 0.0928014), wk = 0.0380952 k( 23) = ( 0.4285714 0.2730895 -0.0000000), wk = 0.0190476 k( 24) = ( 0.4285714 0.2730895 0.0928014), wk = 0.0380952 k( 25) = ( -0.1428571 0.1365448 0.0000000), wk = 0.0190476 k( 26) = ( -0.1428571 0.1365448 -0.0928014), wk = 0.0380952 k( 27) = ( -0.1428571 0.2730895 -0.0000000), wk = 0.0190476 k( 28) = ( -0.1428571 0.2730895 -0.0928014), wk = 0.0380952 k( 29) = ( -0.2857143 0.1365448 0.0000000), wk = 0.0190476 k( 30) = ( -0.2857143 0.1365448 -0.0928014), wk = 0.0380952 k( 31) = ( -0.2857143 0.2730895 0.0000000), wk = 0.0190476 k( 32) = ( -0.2857143 0.2730895 -0.0928014), wk = 0.0380952 k( 33) = ( -0.4285714 0.1365448 0.0000000), wk = 0.0190476 k( 34) = ( -0.4285714 0.1365448 -0.0928014), wk = 0.0380952 k( 35) = ( -0.4285714 0.2730895 0.0000000), wk = 0.0190476 k( 36) = ( -0.4285714 0.2730895 -0.0928014), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0380952 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0380952 k( 9) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0380952 k( 11) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0190476 k( 12) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0380952 k( 13) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0380952 k( 15) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0190476 k( 16) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0380952 k( 17) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0380952 k( 19) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0190476 k( 22) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0380952 k( 23) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0190476 k( 24) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0380952 k( 25) = ( -0.1428571 0.2000000 -0.0000000), wk = 0.0190476 k( 26) = ( -0.1428571 0.2000000 -0.3333333), wk = 0.0380952 k( 27) = ( -0.1428571 0.4000000 -0.0000000), wk = 0.0190476 k( 28) = ( -0.1428571 0.4000000 -0.3333333), wk = 0.0380952 k( 29) = ( -0.2857143 0.2000000 -0.0000000), wk = 0.0190476 k( 30) = ( -0.2857143 0.2000000 -0.3333333), wk = 0.0380952 k( 31) = ( -0.2857143 0.4000000 -0.0000000), wk = 0.0190476 k( 32) = ( -0.2857143 0.4000000 -0.3333333), wk = 0.0380952 k( 33) = ( -0.4285714 0.2000000 -0.0000000), wk = 0.0190476 k( 34) = ( -0.4285714 0.2000000 -0.3333333), wk = 0.0380952 k( 35) = ( -0.4285714 0.4000000 -0.0000000), wk = 0.0190476 k( 36) = ( -0.4285714 0.4000000 -0.3333333), wk = 0.0380952 Dense grid: 343139 G-vectors FFT dimensions: ( 50, 75, 180) Smooth grid: 332449 G-vectors FFT dimensions: ( 50, 75, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.10 Mb ( 1184, 116) NL pseudopotentials 3.97 Mb ( 592, 440) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 4778) G-vector shells 0.02 Mb ( 2321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.38 Mb ( 1184, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.56 Mb ( 440, 2, 116) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.92295, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 176.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 57.0 secs total energy = -409.00872537 Ry Harris-Foulkes estimate = -411.62967503 Ry estimated scf accuracy < 3.40134749 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 4.8 total cpu time spent up to now is 109.4 secs total energy = -409.43913771 Ry Harris-Foulkes estimate = -411.60999476 Ry estimated scf accuracy < 4.48645926 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 3.0 total cpu time spent up to now is 150.6 secs total energy = -410.45074202 Ry Harris-Foulkes estimate = -410.56794094 Ry estimated scf accuracy < 0.27257933 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 4.7 total cpu time spent up to now is 194.0 secs total energy = -410.49873680 Ry Harris-Foulkes estimate = -410.51827285 Ry estimated scf accuracy < 0.03983865 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 5.2 total cpu time spent up to now is 239.0 secs total energy = -410.50739999 Ry Harris-Foulkes estimate = -410.51031287 Ry estimated scf accuracy < 0.00631226 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-06, avg # of iterations = 4.5 total cpu time spent up to now is 281.0 secs total energy = -410.50880210 Ry Harris-Foulkes estimate = -410.50889228 Ry estimated scf accuracy < 0.00021109 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 5.5 total cpu time spent up to now is 326.3 secs total energy = -410.50886466 Ry Harris-Foulkes estimate = -410.50886713 Ry estimated scf accuracy < 0.00000842 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 3.8 total cpu time spent up to now is 374.5 secs total energy = -410.50886828 Ry Harris-Foulkes estimate = -410.50886819 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.5 total cpu time spent up to now is 423.4 secs total energy = -410.50886844 Ry Harris-Foulkes estimate = -410.50886843 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 2.9 total cpu time spent up to now is 466.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41541 PWs) bands (ev): -16.8362 -16.8362 -16.8354 -16.8354 -16.2449 -16.2449 -16.2296 -16.2296 -16.2259 -16.2259 -16.2116 -16.2116 -11.0407 -11.0407 -11.0034 -11.0034 -10.8832 -10.8832 -10.8392 -10.8392 -8.7829 -8.7829 -8.7666 -8.7666 -5.6189 -5.6189 -5.6012 -5.6012 -4.6129 -4.6129 -4.4934 -4.4934 -4.3234 -4.3234 -4.2926 -4.2926 -4.2539 -4.2539 -4.1567 -4.1567 -4.0356 -4.0356 -3.9978 -3.9978 -2.5779 -2.5779 -2.5491 -2.5491 -2.1574 -2.1574 -2.1374 -2.1374 -2.0396 -2.0396 -2.0178 -2.0178 -1.9501 -1.9501 -1.9417 -1.9417 -1.6454 -1.6454 -1.6220 -1.6220 -1.4492 -1.4492 -1.3977 -1.3977 0.2344 0.2344 0.2993 0.2993 0.3070 0.3070 0.3351 0.3351 0.7283 0.7283 0.7336 0.7336 0.9577 0.9577 1.0035 1.0035 1.0160 1.0160 1.0615 1.0615 1.5733 1.5733 1.6868 1.6868 1.9143 1.9143 1.9510 1.9510 5.1175 5.1175 5.2558 5.2558 5.7240 5.7240 5.8456 5.8456 6.3989 6.3989 6.4070 6.4070 6.6109 6.6109 6.9540 6.9542 7.0690 7.0690 7.2297 7.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0928 ( 41551 PWs) bands (ev): -16.8360 -16.8360 -16.8356 -16.8356 -16.2426 -16.2426 -16.2364 -16.2364 -16.2194 -16.2194 -16.2136 -16.2136 -11.0330 -11.0330 -11.0149 -11.0149 -10.8700 -10.8700 -10.8485 -10.8485 -8.7789 -8.7789 -8.7707 -8.7707 -5.6140 -5.6140 -5.6051 -5.6051 -4.5774 -4.5774 -4.4997 -4.4997 -4.3947 -4.3947 -4.3551 -4.3551 -4.1668 -4.1668 -4.1374 -4.1374 -4.0333 -4.0333 -3.9971 -3.9971 -2.5707 -2.5707 -2.5563 -2.5563 -2.1528 -2.1528 -2.1433 -2.1433 -2.0363 -2.0363 -2.0239 -2.0239 -1.9480 -1.9480 -1.9438 -1.9438 -1.6727 -1.6727 -1.6610 -1.6610 -1.3996 -1.3996 -1.3768 -1.3768 0.2456 0.2456 0.2727 0.2727 0.3247 0.3247 0.3333 0.3333 0.7266 0.7266 0.7293 0.7293 0.9635 0.9635 0.9819 0.9819 1.0357 1.0357 1.0535 1.0535 1.6044 1.6044 1.6616 1.6616 1.9199 1.9199 1.9376 1.9376 5.1740 5.1740 5.2441 5.2441 5.7328 5.7328 5.7932 5.7932 6.4972 6.4973 6.5513 6.5513 6.6513 6.6513 6.8242 6.8242 6.9433 6.9433 6.9570 6.9570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1365-0.0000 ( 41564 PWs) bands (ev): -16.8358 -16.8358 -16.8352 -16.8352 -16.2430 -16.2430 -16.2278 -16.2278 -16.2276 -16.2276 -16.2132 -16.2132 -11.0275 -11.0275 -10.9888 -10.9888 -10.9003 -10.9003 -10.8560 -10.8560 -8.7914 -8.7914 -8.7780 -8.7780 -5.6052 -5.6052 -5.5876 -5.5876 -4.5941 -4.5941 -4.4988 -4.4988 -4.3211 -4.3211 -4.2886 -4.2886 -4.2338 -4.2338 -4.1444 -4.1444 -4.0255 -4.0255 -4.0087 -4.0087 -2.4987 -2.4987 -2.4812 -2.4812 -2.1463 -2.1463 -2.1309 -2.1309 -2.0543 -2.0543 -2.0336 -2.0336 -1.9784 -1.9784 -1.9722 -1.9722 -1.6556 -1.6556 -1.6384 -1.6384 -1.4474 -1.4474 -1.4070 -1.4070 0.1736 0.1736 0.2427 0.2427 0.2623 0.2623 0.3003 0.3003 0.6959 0.6959 0.7036 0.7036 0.9649 0.9649 0.9985 0.9985 1.0479 1.0479 1.0637 1.0637 1.5395 1.5395 1.6524 1.6524 1.8735 1.8735 1.9050 1.9050 5.1506 5.1506 5.2497 5.2497 5.7337 5.7337 5.8383 5.8383 6.5056 6.5056 6.5992 6.5992 6.6825 6.6825 6.9488 6.9489 7.2070 7.2072 7.3093 7.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1365 0.0928 ( 41585 PWs) bands (ev): -16.8357 -16.8357 -16.8353 -16.8353 -16.2409 -16.2409 -16.2353 -16.2353 -16.2204 -16.2204 -16.2151 -16.2151 -11.0199 -11.0199 -11.0013 -11.0013 -10.8863 -10.8863 -10.8650 -10.8650 -8.7881 -8.7881 -8.7814 -8.7814 -5.6021 -5.6021 -5.5897 -5.5897 -4.5612 -4.5612 -4.4943 -4.4943 -4.3947 -4.3947 -4.3520 -4.3520 -4.1527 -4.1527 -4.1205 -4.1205 -4.0322 -4.0322 -4.0023 -4.0023 -2.4941 -2.4941 -2.4849 -2.4849 -2.1432 -2.1432 -2.1360 -2.1360 -2.0517 -2.0517 -2.0396 -2.0396 -1.9769 -1.9769 -1.9738 -1.9738 -1.6872 -1.6872 -1.6727 -1.6727 -1.4013 -1.4013 -1.3821 -1.3821 0.1838 0.1838 0.2188 0.2188 0.2794 0.2794 0.2977 0.2977 0.6933 0.6933 0.6979 0.6979 0.9693 0.9693 0.9885 0.9885 1.0527 1.0527 1.0604 1.0604 1.5697 1.5697 1.6272 1.6272 1.8750 1.8750 1.9000 1.9000 5.1931 5.1931 5.2445 5.2445 5.7431 5.7431 5.7953 5.7953 6.5223 6.5223 6.6579 6.6579 6.7785 6.7785 6.8733 6.8733 7.0457 7.0457 7.1127 7.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2731-0.0000 ( 41578 PWs) bands (ev): -16.8351 -16.8351 -16.8349 -16.8349 -16.2381 -16.2381 -16.2322 -16.2322 -16.2231 -16.2231 -16.2176 -16.2176 -10.9912 -10.9912 -10.9496 -10.9496 -10.9427 -10.9427 -10.8989 -10.8989 -8.8033 -8.8033 -8.7980 -8.7980 -5.5793 -5.5793 -5.5710 -5.5710 -4.5547 -4.5547 -4.5192 -4.5192 -4.3097 -4.3097 -4.2942 -4.2942 -4.1869 -4.1869 -4.1453 -4.1453 -4.0134 -4.0134 -4.0027 -4.0027 -2.3054 -2.3054 -2.3031 -2.3031 -2.1195 -2.1195 -2.1113 -2.1113 -2.1102 -2.1102 -2.0977 -2.0977 -2.0710 -2.0710 -2.0616 -2.0616 -1.6733 -1.6733 -1.6662 -1.6662 -1.4407 -1.4407 -1.4264 -1.4264 0.0978 0.0978 0.1354 0.1354 0.2108 0.2108 0.2336 0.2336 0.6440 0.6440 0.6483 0.6483 0.9843 0.9843 0.9999 0.9999 1.0672 1.0672 1.0700 1.0700 1.5116 1.5116 1.5663 1.5663 1.8289 1.8289 1.8421 1.8421 5.2010 5.2010 5.2326 5.2326 5.7708 5.7708 5.8131 5.8131 6.6672 6.6672 6.7283 6.7283 6.9821 6.9821 6.9976 6.9976 7.2057 7.2057 7.4321 7.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2731 0.0928 ( 41587 PWs) bands (ev): -16.8350 -16.8350 -16.8349 -16.8349 -16.2370 -16.2370 -16.2342 -16.2342 -16.2213 -16.2213 -16.2186 -16.2186 -10.9854 -10.9854 -10.9692 -10.9692 -10.9225 -10.9225 -10.9053 -10.9053 -8.8020 -8.8020 -8.7993 -8.7993 -5.5781 -5.5781 -5.5713 -5.5713 -4.5316 -4.5316 -4.4926 -4.4926 -4.3929 -4.3929 -4.3494 -4.3494 -4.1258 -4.1258 -4.1097 -4.1097 -4.0208 -4.0208 -3.9980 -3.9980 -2.3047 -2.3047 -2.3022 -2.3022 -2.1197 -2.1197 -2.1150 -2.1150 -2.1059 -2.1059 -2.1011 -2.1011 -2.0710 -2.0710 -2.0648 -2.0648 -1.7092 -1.7092 -1.6971 -1.6971 -1.4029 -1.4029 -1.3915 -1.3915 0.1043 0.1043 0.1252 0.1252 0.2179 0.2179 0.2305 0.2305 0.6383 0.6383 0.6405 0.6405 0.9909 0.9909 1.0030 1.0030 1.0632 1.0632 1.0658 1.0658 1.5254 1.5254 1.5530 1.5530 1.8303 1.8303 1.8425 1.8425 5.2213 5.2213 5.2387 5.2387 5.7696 5.7696 5.7912 5.7912 6.6870 6.6870 6.7354 6.7354 6.9268 6.9268 6.9755 6.9755 7.2310 7.2310 7.3746 7.3747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 41545 PWs) bands (ev): -16.8288 -16.8288 -16.8281 -16.8281 -16.2425 -16.2425 -16.2299 -16.2299 -16.2253 -16.2253 -16.2136 -16.2136 -11.0270 -11.0270 -10.9926 -10.9926 -10.8690 -10.8690 -10.8278 -10.8278 -8.7729 -8.7729 -8.7572 -8.7572 -5.6276 -5.6276 -5.6106 -5.6106 -4.6164 -4.6164 -4.4831 -4.4831 -4.3706 -4.3706 -4.2891 -4.2891 -4.2718 -4.2718 -4.1566 -4.1566 -4.0751 -4.0751 -4.0310 -4.0310 -2.5371 -2.5371 -2.5143 -2.5143 -2.1959 -2.1959 -2.1943 -2.1943 -2.0839 -2.0839 -2.0647 -2.0647 -1.9640 -1.9640 -1.9590 -1.9590 -1.6138 -1.6138 -1.5675 -1.5675 -1.4870 -1.4870 -1.4272 -1.4272 0.1524 0.1524 0.2015 0.2015 0.2408 0.2408 0.3196 0.3196 0.6003 0.6003 0.6748 0.6748 0.7995 0.7995 0.8915 0.8915 1.0366 1.0366 1.0562 1.0562 1.5845 1.5845 1.6710 1.6710 1.8039 1.8039 1.8820 1.8820 5.1361 5.1361 5.3073 5.3073 5.6597 5.6597 5.8135 5.8135 6.4836 6.4836 6.6072 6.6072 6.8549 6.8549 7.1153 7.1153 7.2232 7.2232 7.2643 7.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.0928 ( 41511 PWs) bands (ev): -16.8287 -16.8287 -16.8283 -16.8283 -16.2405 -16.2405 -16.2352 -16.2352 -16.2202 -16.2202 -16.2154 -16.2154 -11.0199 -11.0199 -11.0031 -11.0031 -10.8569 -10.8569 -10.8366 -10.8366 -8.7690 -8.7690 -8.7611 -8.7611 -5.6231 -5.6231 -5.6146 -5.6146 -4.5849 -4.5849 -4.5068 -4.5068 -4.3981 -4.3981 -4.3545 -4.3545 -4.1838 -4.1838 -4.1477 -4.1477 -4.0792 -4.0792 -4.0367 -4.0367 -2.5314 -2.5314 -2.5200 -2.5200 -2.1925 -2.1925 -2.1919 -2.1919 -2.0814 -2.0814 -2.0702 -2.0702 -1.9627 -1.9627 -1.9602 -1.9602 -1.6326 -1.6326 -1.6128 -1.6128 -1.4403 -1.4403 -1.4149 -1.4149 0.1614 0.1614 0.1826 0.1826 0.2690 0.2690 0.3052 0.3052 0.6164 0.6164 0.6529 0.6529 0.8232 0.8232 0.8673 0.8673 1.0440 1.0440 1.0521 1.0521 1.6072 1.6072 1.6507 1.6507 1.8191 1.8191 1.8581 1.8581 5.1913 5.1913 5.2782 5.2782 5.6843 5.6843 5.7602 5.7602 6.6250 6.6250 6.6846 6.6846 6.8480 6.8480 6.9847 6.9847 7.0256 7.0256 7.1593 7.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1365-0.0000 ( 41553 PWs) bands (ev): -16.8285 -16.8285 -16.8279 -16.8279 -16.2408 -16.2408 -16.2283 -16.2283 -16.2269 -16.2269 -16.2151 -16.2151 -11.0136 -11.0136 -10.9778 -10.9778 -10.8859 -10.8859 -10.8445 -10.8445 -8.7794 -8.7794 -8.7666 -8.7666 -5.6186 -5.6186 -5.6002 -5.6002 -4.6002 -4.6002 -4.4905 -4.4905 -4.3693 -4.3693 -4.3027 -4.3027 -4.2426 -4.2426 -4.1471 -4.1471 -4.0605 -4.0605 -4.0477 -4.0477 -2.4783 -2.4783 -2.4697 -2.4697 -2.1731 -2.1731 -2.1706 -2.1706 -2.1188 -2.1188 -2.1027 -2.1027 -1.9739 -1.9739 -1.9711 -1.9711 -1.6188 -1.6188 -1.5795 -1.5795 -1.4842 -1.4842 -1.4359 -1.4359 0.1245 0.1245 0.1785 0.1785 0.2060 0.2060 0.2915 0.2915 0.5884 0.5884 0.6452 0.6452 0.8151 0.8151 0.8853 0.8853 1.0327 1.0327 1.0646 1.0646 1.5547 1.5547 1.6572 1.6572 1.8025 1.8025 1.8555 1.8555 5.1565 5.1565 5.2888 5.2888 5.6724 5.6724 5.7988 5.7988 6.6568 6.6568 6.7061 6.7061 6.8600 6.8600 7.1010 7.1010 7.3116 7.3117 7.3180 7.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1365 0.0928 ( 41555 PWs) bands (ev): -16.8283 -16.8283 -16.8281 -16.8281 -16.2389 -16.2389 -16.2341 -16.2341 -16.2212 -16.2212 -16.2167 -16.2167 -11.0065 -11.0065 -10.9892 -10.9892 -10.8731 -10.8731 -10.8530 -10.8530 -8.7763 -8.7763 -8.7698 -8.7698 -5.6161 -5.6161 -5.6021 -5.6021 -4.5713 -4.5713 -4.5010 -4.5010 -4.4053 -4.4053 -4.3542 -4.3542 -4.1746 -4.1746 -4.1305 -4.1305 -4.0780 -4.0780 -4.0437 -4.0437 -2.4759 -2.4759 -2.4703 -2.4703 -2.1709 -2.1709 -2.1695 -2.1695 -2.1157 -2.1157 -2.1060 -2.1060 -1.9752 -1.9752 -1.9727 -1.9727 -1.6407 -1.6407 -1.6213 -1.6213 -1.4410 -1.4410 -1.4192 -1.4192 0.1317 0.1317 0.1566 0.1566 0.2343 0.2343 0.2830 0.2830 0.6005 0.6005 0.6305 0.6305 0.8204 0.8204 0.8774 0.8774 1.0317 1.0317 1.0634 1.0634 1.5803 1.5803 1.6353 1.6353 1.8051 1.8051 1.8469 1.8469 5.1994 5.1994 5.2668 5.2668 5.6941 5.6941 5.7570 5.7570 6.6701 6.6701 6.7985 6.7985 6.8820 6.8820 7.0513 7.0513 7.1704 7.1705 7.1952 7.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2731-0.0000 ( 41580 PWs) bands (ev): -16.8278 -16.8278 -16.8276 -16.8276 -16.2363 -16.2363 -16.2310 -16.2310 -16.2241 -16.2241 -16.2190 -16.2190 -10.9768 -10.9768 -10.9382 -10.9382 -10.9281 -10.9281 -10.8873 -10.8873 -8.7882 -8.7882 -8.7832 -8.7832 -5.5987 -5.5987 -5.5895 -5.5895 -4.5609 -4.5609 -4.5180 -4.5180 -4.3539 -4.3539 -4.3279 -4.3279 -4.1952 -4.1952 -4.1492 -4.1492 -4.0575 -4.0575 -4.0421 -4.0421 -2.3524 -2.3524 -2.3413 -2.3413 -2.2158 -2.2158 -2.2016 -2.2016 -2.1072 -2.1072 -2.1049 -2.1049 -2.0266 -2.0266 -2.0212 -2.0212 -1.6222 -1.6222 -1.6058 -1.6058 -1.4740 -1.4740 -1.4557 -1.4557 0.0909 0.0909 0.1216 0.1216 0.1808 0.1808 0.2264 0.2264 0.5766 0.5766 0.5975 0.5975 0.8421 0.8421 0.8719 0.8719 1.0414 1.0414 1.0637 1.0637 1.5440 1.5440 1.6014 1.6014 1.7906 1.7906 1.8094 1.8094 5.1996 5.1996 5.2465 5.2465 5.7122 5.7122 5.7613 5.7613 6.8330 6.8330 6.8780 6.8780 6.9944 6.9944 7.1235 7.1235 7.3089 7.3089 7.4450 7.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2731 0.0928 ( 41584 PWs) bands (ev): -16.8278 -16.8278 -16.8277 -16.8277 -16.2353 -16.2353 -16.2328 -16.2328 -16.2223 -16.2223 -16.2200 -16.2200 -10.9712 -10.9712 -10.9557 -10.9557 -10.9100 -10.9100 -10.8934 -10.8934 -8.7870 -8.7870 -8.7844 -8.7844 -5.5977 -5.5977 -5.5898 -5.5898 -4.5430 -4.5430 -4.4977 -4.4977 -4.4127 -4.4127 -4.3611 -4.3611 -4.1525 -4.1525 -4.1276 -4.1276 -4.0675 -4.0675 -4.0401 -4.0401 -2.3489 -2.3489 -2.3416 -2.3416 -2.2111 -2.2111 -2.2026 -2.2026 -2.1081 -2.1081 -2.1054 -2.1054 -2.0281 -2.0281 -2.0237 -2.0237 -1.6530 -1.6530 -1.6394 -1.6394 -1.4405 -1.4405 -1.4274 -1.4274 0.0947 0.0947 0.1104 0.1104 0.1964 0.1964 0.2240 0.2240 0.5776 0.5776 0.5919 0.5919 0.8445 0.8445 0.8739 0.8739 1.0347 1.0347 1.0585 1.0585 1.5602 1.5602 1.5912 1.5912 1.7879 1.7879 1.8085 1.8085 5.2180 5.2180 5.2421 5.2421 5.7193 5.7193 5.7440 5.7440 6.8306 6.8306 6.8626 6.8626 7.0438 7.0438 7.0933 7.0933 7.2998 7.3000 7.3968 7.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 41509 PWs) bands (ev): -16.8119 -16.8119 -16.8115 -16.8115 -16.2365 -16.2365 -16.2303 -16.2303 -16.2244 -16.2244 -16.2188 -16.2188 -10.9959 -10.9959 -10.9681 -10.9681 -10.8365 -10.8365 -10.8020 -10.8020 -8.7505 -8.7505 -8.7366 -8.7366 -5.6539 -5.6539 -5.6377 -5.6377 -4.6347 -4.6347 -4.4660 -4.4660 -4.4432 -4.4432 -4.3779 -4.3779 -4.2307 -4.2307 -4.1716 -4.1716 -4.1283 -4.1283 -4.0883 -4.0883 -2.4296 -2.4296 -2.4239 -2.4239 -2.3043 -2.3043 -2.2631 -2.2631 -2.2043 -2.2043 -2.1676 -2.1676 -2.0146 -2.0146 -2.0117 -2.0117 -1.6186 -1.6186 -1.5246 -1.5246 -1.5090 -1.5090 -1.4491 -1.4491 -0.0511 -0.0511 0.0242 0.0242 0.0417 0.0417 0.1961 0.1961 0.4393 0.4393 0.5446 0.5446 0.6643 0.6643 0.8258 0.8258 0.9395 0.9395 0.9612 0.9612 1.5651 1.5651 1.5847 1.5847 1.6248 1.6248 1.7619 1.7619 5.1010 5.1010 5.3418 5.3418 5.5764 5.5764 5.7255 5.7255 6.7156 6.7156 7.0316 7.0316 7.2103 7.2103 7.3101 7.3101 7.3921 7.3921 7.5331 7.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.0928 ( 41513 PWs) bands (ev): -16.8118 -16.8118 -16.8116 -16.8116 -16.2354 -16.2354 -16.2326 -16.2326 -16.2223 -16.2223 -16.2198 -16.2198 -10.9899 -10.9899 -10.9762 -10.9762 -10.8267 -10.8267 -10.8096 -10.8096 -8.7470 -8.7470 -8.7400 -8.7400 -5.6500 -5.6500 -5.6418 -5.6418 -4.6117 -4.6117 -4.5406 -4.5406 -4.4023 -4.4023 -4.3565 -4.3565 -4.2241 -4.2241 -4.1737 -4.1737 -4.1359 -4.1359 -4.0974 -4.0974 -2.4281 -2.4281 -2.4252 -2.4252 -2.2939 -2.2939 -2.2728 -2.2728 -2.1921 -2.1921 -2.1740 -2.1740 -2.0139 -2.0139 -2.0125 -2.0125 -1.5968 -1.5968 -1.5459 -1.5459 -1.5015 -1.5015 -1.4681 -1.4681 -0.0376 -0.0376 -0.0087 -0.0087 0.0959 0.0959 0.1641 0.1641 0.4644 0.4644 0.5130 0.5130 0.7101 0.7101 0.7864 0.7864 0.9453 0.9453 0.9564 0.9564 1.5718 1.5718 1.5954 1.5954 1.6456 1.6456 1.7229 1.7229 5.1553 5.1553 5.2710 5.2710 5.6259 5.6259 5.6948 5.6948 6.8267 6.8267 7.0717 7.0717 7.0904 7.0904 7.2153 7.2153 7.4248 7.4249 7.4961 7.4974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1365-0.0000 ( 41551 PWs) bands (ev): -16.8117 -16.8117 -16.8113 -16.8113 -16.2353 -16.2353 -16.2292 -16.2292 -16.2255 -16.2255 -16.2199 -16.2199 -10.9818 -10.9818 -10.9528 -10.9528 -10.8529 -10.8529 -10.8184 -10.8184 -8.7523 -8.7523 -8.7409 -8.7409 -5.6560 -5.6560 -5.6343 -5.6343 -4.6214 -4.6214 -4.4745 -4.4745 -4.4510 -4.4510 -4.3920 -4.3920 -4.2360 -4.2360 -4.1657 -4.1657 -4.1260 -4.1260 -4.0818 -4.0818 -2.4699 -2.4699 -2.4436 -2.4436 -2.2686 -2.2686 -2.2311 -2.2311 -2.2046 -2.2046 -2.1894 -2.1894 -2.0003 -2.0003 -1.9962 -1.9962 -1.6092 -1.6092 -1.5325 -1.5325 -1.5056 -1.5056 -1.4540 -1.4540 -0.0362 -0.0362 0.0292 0.0292 0.0588 0.0588 0.1912 0.1912 0.4563 0.4563 0.5744 0.5744 0.6391 0.6391 0.8066 0.8066 0.9355 0.9355 0.9898 0.9898 1.5492 1.5492 1.6179 1.6179 1.6626 1.6626 1.7666 1.7666 5.1121 5.1121 5.3095 5.3095 5.5824 5.5824 5.7007 5.7007 6.8173 6.8173 7.0816 7.0816 7.1095 7.1095 7.3364 7.3364 7.3431 7.3431 7.4767 7.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1365 0.0928 ( 41524 PWs) bands (ev): -16.8116 -16.8116 -16.8114 -16.8114 -16.2342 -16.2342 -16.2316 -16.2316 -16.2232 -16.2232 -16.2208 -16.2208 -10.9758 -10.9758 -10.9616 -10.9616 -10.8427 -10.8427 -10.8258 -10.8258 -8.7495 -8.7495 -8.7437 -8.7437 -5.6545 -5.6545 -5.6360 -5.6360 -4.6020 -4.6020 -4.5358 -4.5358 -4.4213 -4.4213 -4.3693 -4.3693 -4.2350 -4.2350 -4.1715 -4.1715 -4.1257 -4.1257 -4.0892 -4.0892 -2.4625 -2.4625 -2.4488 -2.4488 -2.2605 -2.2605 -2.2399 -2.2399 -2.2000 -2.2000 -2.1882 -2.1882 -2.0005 -2.0005 -1.9974 -1.9974 -1.5900 -1.5900 -1.5447 -1.5447 -1.5044 -1.5044 -1.4717 -1.4717 -0.0261 -0.0261 0.0061 0.0061 0.0998 0.0998 0.1685 0.1685 0.4824 0.4824 0.5365 0.5365 0.6756 0.6756 0.7791 0.7791 0.9362 0.9362 0.9903 0.9903 1.5629 1.5629 1.6068 1.6068 1.6787 1.6787 1.7475 1.7475 5.1547 5.1547 5.2500 5.2500 5.6235 5.6235 5.6787 5.6787 6.8758 6.8758 7.0184 7.0184 7.1537 7.1538 7.2885 7.2885 7.3722 7.3723 7.4354 7.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2731-0.0000 ( 41565 PWs) bands (ev): -16.8112 -16.8112 -16.8111 -16.8111 -16.2321 -16.2321 -16.2284 -16.2284 -16.2262 -16.2262 -16.2227 -16.2227 -10.9438 -10.9438 -10.9122 -10.9122 -10.8947 -10.8947 -10.8609 -10.8609 -8.7538 -8.7538 -8.7493 -8.7493 -5.6499 -5.6499 -5.6381 -5.6381 -4.5803 -4.5803 -4.5204 -4.5204 -4.4440 -4.4440 -4.4198 -4.4198 -4.2330 -4.2330 -4.1906 -4.1906 -4.1029 -4.1029 -4.0714 -4.0714 -2.4644 -2.4644 -2.4208 -2.4208 -2.3793 -2.3793 -2.3374 -2.3374 -2.0835 -2.0835 -2.0769 -2.0769 -2.0101 -2.0101 -2.0057 -2.0057 -1.5843 -1.5843 -1.5546 -1.5546 -1.4918 -1.4918 -1.4700 -1.4700 -0.0005 -0.0005 0.0283 0.0283 0.1078 0.1078 0.1644 0.1644 0.5019 0.5019 0.5579 0.5579 0.6784 0.6784 0.7552 0.7552 0.9638 0.9638 0.9970 0.9970 1.5841 1.5841 1.6286 1.6286 1.7072 1.7072 1.7460 1.7460 5.1544 5.1544 5.2312 5.2312 5.6067 5.6067 5.6507 5.6507 7.0060 7.0060 7.0304 7.0304 7.0568 7.0568 7.1998 7.1998 7.3982 7.3984 7.5071 7.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2731 0.0928 ( 41539 PWs) bands (ev): -16.8112 -16.8112 -16.8111 -16.8111 -16.2315 -16.2315 -16.2299 -16.2299 -16.2248 -16.2248 -16.2232 -16.2232 -10.9388 -10.9388 -10.9253 -10.9253 -10.8811 -10.8811 -10.8665 -10.8665 -8.7527 -8.7527 -8.7504 -8.7504 -5.6495 -5.6495 -5.6385 -5.6385 -4.5765 -4.5765 -4.5299 -4.5299 -4.4501 -4.4501 -4.3984 -4.3984 -4.2337 -4.2337 -4.2031 -4.2031 -4.0979 -4.0979 -4.0740 -4.0740 -2.4554 -2.4554 -2.4349 -2.4349 -2.3622 -2.3622 -2.3425 -2.3425 -2.0827 -2.0827 -2.0780 -2.0780 -2.0109 -2.0109 -2.0069 -2.0069 -1.5744 -1.5744 -1.5462 -1.5462 -1.5065 -1.5065 -1.4814 -1.4814 0.0054 0.0054 0.0238 0.0238 0.1226 0.1226 0.1571 0.1571 0.5206 0.5206 0.5504 0.5504 0.6816 0.6816 0.7367 0.7367 0.9629 0.9629 0.9962 0.9962 1.5854 1.5854 1.6158 1.6158 1.7155 1.7155 1.7513 1.7513 5.1658 5.1658 5.2032 5.2032 5.6277 5.6277 5.6485 5.6485 6.9778 6.9778 7.0094 7.0094 7.1161 7.1161 7.1802 7.1802 7.4526 7.4528 7.5093 7.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 41530 PWs) bands (ev): -16.7981 -16.7981 -16.7979 -16.7979 -16.2303 -16.2303 -16.2296 -16.2296 -16.2251 -16.2251 -16.2246 -16.2246 -10.9704 -10.9704 -10.9481 -10.9481 -10.8099 -10.8099 -10.7810 -10.7810 -8.7326 -8.7326 -8.7204 -8.7204 -5.6819 -5.6819 -5.6657 -5.6657 -4.6582 -4.6582 -4.4991 -4.4991 -4.4519 -4.4519 -4.4265 -4.4265 -4.2053 -4.2053 -4.1945 -4.1945 -4.1583 -4.1583 -4.1124 -4.1124 -2.3951 -2.3951 -2.3369 -2.3369 -2.3184 -2.3184 -2.2796 -2.2796 -2.2661 -2.2661 -2.2371 -2.2371 -2.1038 -2.1038 -2.0972 -2.0972 -1.7385 -1.7385 -1.5730 -1.5730 -1.4409 -1.4409 -1.4148 -1.4148 -0.2067 -0.2067 -0.1722 -0.1722 -0.0700 -0.0700 0.0905 0.0905 0.3635 0.3635 0.4235 0.4235 0.6878 0.6878 0.8036 0.8036 0.8377 0.8377 0.8684 0.8684 1.4327 1.4327 1.5284 1.5284 1.5567 1.5567 1.7008 1.7008 5.0367 5.0367 5.3270 5.3270 5.5549 5.5549 5.6536 5.6536 7.0145 7.0145 7.1708 7.1708 7.3417 7.3417 7.3515 7.3516 7.5352 7.5352 7.6194 7.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.0928 ( 41538 PWs) bands (ev): -16.7980 -16.7980 -16.7980 -16.7980 -16.2301 -16.2301 -16.2298 -16.2298 -16.2249 -16.2249 -16.2247 -16.2247 -10.9655 -10.9655 -10.9544 -10.9544 -10.8019 -10.8019 -10.7876 -10.7876 -8.7296 -8.7296 -8.7235 -8.7235 -5.6781 -5.6781 -5.6701 -5.6701 -4.6397 -4.6397 -4.5763 -4.5763 -4.4053 -4.4053 -4.3656 -4.3656 -4.2544 -4.2544 -4.2020 -4.2020 -4.1458 -4.1458 -4.1180 -4.1180 -2.3847 -2.3847 -2.3568 -2.3568 -2.3116 -2.3116 -2.2962 -2.2962 -2.2538 -2.2538 -2.2424 -2.2424 -2.1021 -2.1021 -2.0988 -2.0988 -1.6830 -1.6830 -1.5946 -1.5946 -1.4436 -1.4436 -1.4294 -1.4294 -0.1984 -0.1984 -0.1800 -0.1800 -0.0416 -0.0416 0.0385 0.0385 0.3844 0.3844 0.4116 0.4116 0.7201 0.7201 0.7887 0.7887 0.8303 0.8303 0.8521 0.8521 1.4707 1.4707 1.5219 1.5219 1.5829 1.5829 1.6614 1.6614 5.0907 5.0907 5.2265 5.2265 5.6055 5.6055 5.6455 5.6455 7.0609 7.0609 7.1377 7.1377 7.3562 7.3562 7.4060 7.4061 7.4379 7.4380 7.5576 7.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1365-0.0000 ( 41543 PWs) bands (ev): -16.7979 -16.7979 -16.7978 -16.7978 -16.2297 -16.2297 -16.2291 -16.2291 -16.2255 -16.2255 -16.2251 -16.2251 -10.9558 -10.9558 -10.9324 -10.9324 -10.8260 -10.8260 -10.7972 -10.7972 -8.7305 -8.7305 -8.7204 -8.7204 -5.6931 -5.6931 -5.6678 -5.6678 -4.6464 -4.6464 -4.5071 -4.5071 -4.4780 -4.4780 -4.4377 -4.4377 -4.2530 -4.2530 -4.1892 -4.1892 -4.1544 -4.1544 -4.0828 -4.0828 -2.4978 -2.4978 -2.4212 -2.4212 -2.3902 -2.3902 -2.3307 -2.3307 -2.1611 -2.1611 -2.1383 -2.1383 -2.0600 -2.0600 -2.0502 -2.0502 -1.7151 -1.7151 -1.5821 -1.5821 -1.4347 -1.4347 -1.4126 -1.4126 -0.1763 -0.1763 -0.1372 -0.1372 -0.0382 -0.0382 0.0938 0.0938 0.4102 0.4102 0.4781 0.4781 0.6692 0.6692 0.7984 0.7984 0.8583 0.8583 0.8928 0.8928 1.4857 1.4857 1.5507 1.5507 1.5906 1.5906 1.7248 1.7248 5.0459 5.0459 5.2875 5.2875 5.5500 5.5500 5.6260 5.6260 6.9967 6.9967 7.0711 7.0711 7.2763 7.2764 7.2822 7.2822 7.5408 7.5408 7.6182 7.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1365 0.0928 ( 41533 PWs) bands (ev): -16.7979 -16.7979 -16.7978 -16.7978 -16.2296 -16.2296 -16.2293 -16.2293 -16.2254 -16.2254 -16.2252 -16.2252 -10.9508 -10.9508 -10.9393 -10.9393 -10.8178 -10.8178 -10.8036 -10.8036 -8.7280 -8.7280 -8.7228 -8.7228 -5.6921 -5.6921 -5.6695 -5.6695 -4.6344 -4.6344 -4.5740 -4.5740 -4.4362 -4.4362 -4.3847 -4.3847 -4.2767 -4.2767 -4.2134 -4.2134 -4.1317 -4.1317 -4.0983 -4.0983 -2.4865 -2.4865 -2.4514 -2.4514 -2.3716 -2.3716 -2.3407 -2.3407 -2.1560 -2.1560 -2.1436 -2.1436 -2.0567 -2.0567 -2.0518 -2.0518 -1.6663 -1.6663 -1.5940 -1.5940 -1.4422 -1.4422 -1.4285 -1.4285 -0.1697 -0.1697 -0.1431 -0.1431 -0.0191 -0.0191 0.0566 0.0566 0.4229 0.4229 0.4675 0.4675 0.6973 0.6973 0.7754 0.7754 0.8500 0.8500 0.8951 0.8951 1.5024 1.5024 1.5405 1.5405 1.6254 1.6254 1.6993 1.6993 5.0867 5.0867 5.2004 5.2004 5.5914 5.5914 5.6226 5.6226 7.0129 7.0129 7.0543 7.0543 7.2782 7.2782 7.2989 7.2989 7.5348 7.5349 7.5811 7.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2731-0.0000 ( 41521 PWs) bands (ev): -16.7976 -16.7976 -16.7975 -16.7975 -16.2284 -16.2284 -16.2278 -16.2278 -16.2268 -16.2268 -16.2262 -16.2262 -10.9168 -10.9168 -10.8911 -10.8911 -10.8673 -10.8673 -10.8394 -10.8394 -8.7256 -8.7256 -8.7217 -8.7217 -5.6985 -5.6985 -5.6842 -5.6842 -4.6080 -4.6080 -4.5442 -4.5442 -4.5026 -4.5026 -4.4695 -4.4695 -4.2732 -4.2732 -4.2410 -4.2410 -4.1052 -4.1052 -4.0731 -4.0731 -2.5487 -2.5487 -2.4990 -2.4990 -2.4696 -2.4696 -2.4308 -2.4308 -2.0526 -2.0526 -2.0408 -2.0408 -2.0236 -2.0236 -2.0135 -2.0135 -1.6605 -1.6605 -1.6107 -1.6107 -1.4212 -1.4212 -1.4120 -1.4120 -0.1141 -0.1141 -0.0918 -0.0918 0.0341 0.0341 0.0864 0.0864 0.5168 0.5168 0.5978 0.5978 0.6250 0.6250 0.7367 0.7367 0.9001 0.9001 0.9257 0.9257 1.5559 1.5559 1.5746 1.5746 1.6908 1.6908 1.7527 1.7527 5.0923 5.0923 5.1895 5.1895 5.5495 5.5495 5.5768 5.5768 6.9091 6.9091 7.0092 7.0092 7.0302 7.0302 7.1360 7.1360 7.4852 7.4853 7.6292 7.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2731 0.0928 ( 41505 PWs) bands (ev): -16.7976 -16.7976 -16.7975 -16.7975 -16.2282 -16.2282 -16.2280 -16.2280 -16.2266 -16.2266 -16.2263 -16.2263 -10.9124 -10.9124 -10.9008 -10.9008 -10.8570 -10.8570 -10.8444 -10.8444 -8.7247 -8.7247 -8.7226 -8.7226 -5.6984 -5.6984 -5.6848 -5.6848 -4.6154 -4.6154 -4.5769 -4.5769 -4.4710 -4.4710 -4.4307 -4.4307 -4.2851 -4.2851 -4.2536 -4.2536 -4.1030 -4.1030 -4.0822 -4.0822 -2.5429 -2.5429 -2.5203 -2.5203 -2.4558 -2.4558 -2.4373 -2.4373 -2.0491 -2.0491 -2.0431 -2.0431 -2.0193 -2.0193 -2.0144 -2.0144 -1.6287 -1.6287 -1.6003 -1.6003 -1.4376 -1.4376 -1.4292 -1.4292 -0.1102 -0.1102 -0.0915 -0.0915 0.0350 0.0350 0.0693 0.0693 0.5285 0.5285 0.5677 0.5677 0.6617 0.6617 0.7165 0.7165 0.8993 0.8993 0.9299 0.9299 1.5490 1.5490 1.5647 1.5647 1.7190 1.7190 1.7548 1.7548 5.0950 5.0950 5.1412 5.1412 5.5733 5.5733 5.5851 5.5851 6.9120 6.9120 6.9497 6.9497 7.0805 7.0805 7.1203 7.1203 7.5790 7.5791 7.5957 7.5958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1365 0.0000 ( 41553 PWs) bands (ev): -16.8285 -16.8285 -16.8279 -16.8279 -16.2408 -16.2408 -16.2283 -16.2283 -16.2269 -16.2269 -16.2151 -16.2151 -11.0136 -11.0136 -10.9778 -10.9778 -10.8859 -10.8859 -10.8445 -10.8445 -8.7794 -8.7794 -8.7666 -8.7666 -5.6186 -5.6186 -5.6002 -5.6002 -4.6002 -4.6002 -4.4905 -4.4905 -4.3693 -4.3693 -4.3027 -4.3027 -4.2426 -4.2426 -4.1471 -4.1471 -4.0605 -4.0605 -4.0477 -4.0477 -2.4783 -2.4783 -2.4697 -2.4697 -2.1731 -2.1731 -2.1706 -2.1706 -2.1188 -2.1188 -2.1027 -2.1027 -1.9739 -1.9739 -1.9711 -1.9711 -1.6188 -1.6188 -1.5795 -1.5795 -1.4842 -1.4842 -1.4359 -1.4359 0.1245 0.1245 0.1785 0.1785 0.2060 0.2060 0.2915 0.2915 0.5884 0.5884 0.6452 0.6452 0.8151 0.8151 0.8853 0.8853 1.0327 1.0327 1.0646 1.0646 1.5547 1.5547 1.6572 1.6572 1.8025 1.8025 1.8555 1.8555 5.1565 5.1565 5.2888 5.2888 5.6724 5.6724 5.7988 5.7988 6.6568 6.6568 6.7061 6.7061 6.8600 6.8600 7.1010 7.1010 7.3116 7.3116 7.3180 7.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1365-0.0928 ( 41555 PWs) bands (ev): -16.8283 -16.8283 -16.8281 -16.8281 -16.2389 -16.2389 -16.2341 -16.2341 -16.2212 -16.2212 -16.2167 -16.2167 -11.0065 -11.0065 -10.9892 -10.9892 -10.8731 -10.8731 -10.8530 -10.8530 -8.7763 -8.7763 -8.7698 -8.7698 -5.6161 -5.6161 -5.6021 -5.6021 -4.5713 -4.5713 -4.5010 -4.5010 -4.4053 -4.4053 -4.3542 -4.3542 -4.1746 -4.1746 -4.1305 -4.1305 -4.0780 -4.0780 -4.0437 -4.0437 -2.4759 -2.4759 -2.4703 -2.4703 -2.1709 -2.1709 -2.1695 -2.1695 -2.1157 -2.1157 -2.1060 -2.1060 -1.9752 -1.9752 -1.9727 -1.9727 -1.6407 -1.6407 -1.6213 -1.6213 -1.4410 -1.4410 -1.4192 -1.4192 0.1317 0.1317 0.1566 0.1566 0.2343 0.2343 0.2830 0.2830 0.6005 0.6005 0.6305 0.6305 0.8204 0.8204 0.8774 0.8774 1.0317 1.0317 1.0634 1.0634 1.5803 1.5803 1.6353 1.6353 1.8051 1.8051 1.8469 1.8469 5.1994 5.1994 5.2668 5.2668 5.6941 5.6941 5.7570 5.7570 6.6701 6.6701 6.7985 6.7985 6.8820 6.8820 7.0513 7.0513 7.1704 7.1705 7.1952 7.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2731-0.0000 ( 41580 PWs) bands (ev): -16.8278 -16.8278 -16.8276 -16.8276 -16.2363 -16.2363 -16.2310 -16.2310 -16.2241 -16.2241 -16.2190 -16.2190 -10.9768 -10.9768 -10.9382 -10.9382 -10.9281 -10.9281 -10.8873 -10.8873 -8.7882 -8.7882 -8.7832 -8.7832 -5.5987 -5.5987 -5.5895 -5.5895 -4.5609 -4.5609 -4.5180 -4.5180 -4.3539 -4.3539 -4.3279 -4.3279 -4.1952 -4.1952 -4.1492 -4.1492 -4.0575 -4.0575 -4.0421 -4.0421 -2.3524 -2.3524 -2.3413 -2.3413 -2.2158 -2.2158 -2.2016 -2.2016 -2.1072 -2.1072 -2.1049 -2.1049 -2.0266 -2.0266 -2.0212 -2.0212 -1.6222 -1.6222 -1.6058 -1.6058 -1.4740 -1.4740 -1.4557 -1.4557 0.0909 0.0909 0.1216 0.1216 0.1808 0.1808 0.2264 0.2264 0.5766 0.5766 0.5975 0.5975 0.8420 0.8420 0.8719 0.8719 1.0414 1.0414 1.0637 1.0637 1.5440 1.5440 1.6014 1.6014 1.7906 1.7906 1.8094 1.8094 5.1996 5.1996 5.2465 5.2465 5.7122 5.7122 5.7613 5.7613 6.8330 6.8330 6.8780 6.8780 6.9944 6.9944 7.1234 7.1235 7.3089 7.3089 7.4450 7.4451 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 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1.0347 1.0347 1.0585 1.0585 1.5602 1.5602 1.5912 1.5912 1.7879 1.7879 1.8085 1.8085 5.2180 5.2180 5.2421 5.2421 5.7193 5.7193 5.7440 5.7440 6.8306 6.8306 6.8626 6.8626 7.0438 7.0438 7.0933 7.0933 7.2998 7.2999 7.3968 7.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1365 0.0000 ( 41551 PWs) bands (ev): -16.8117 -16.8117 -16.8113 -16.8113 -16.2353 -16.2353 -16.2292 -16.2292 -16.2255 -16.2255 -16.2199 -16.2199 -10.9818 -10.9818 -10.9528 -10.9528 -10.8529 -10.8529 -10.8184 -10.8184 -8.7523 -8.7523 -8.7409 -8.7409 -5.6560 -5.6560 -5.6343 -5.6343 -4.6214 -4.6214 -4.4745 -4.4745 -4.4510 -4.4510 -4.3920 -4.3920 -4.2360 -4.2360 -4.1657 -4.1657 -4.1260 -4.1260 -4.0818 -4.0818 -2.4699 -2.4699 -2.4436 -2.4436 -2.2686 -2.2686 -2.2311 -2.2311 -2.2046 -2.2046 -2.1894 -2.1894 -2.0003 -2.0003 -1.9962 -1.9962 -1.6092 -1.6092 -1.5325 -1.5325 -1.5056 -1.5056 -1.4540 -1.4540 -0.0362 -0.0362 0.0292 0.0292 0.0588 0.0588 0.1912 0.1912 0.4563 0.4563 0.5744 0.5744 0.6391 0.6391 0.8066 0.8066 0.9355 0.9355 0.9898 0.9898 1.5492 1.5492 1.6179 1.6179 1.6626 1.6626 1.7666 1.7666 5.1121 5.1121 5.3095 5.3095 5.5824 5.5824 5.7007 5.7007 6.8173 6.8173 7.0816 7.0816 7.1095 7.1095 7.3364 7.3365 7.3431 7.3432 7.4767 7.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1365-0.0928 ( 41524 PWs) bands (ev): -16.8116 -16.8116 -16.8114 -16.8114 -16.2342 -16.2342 -16.2316 -16.2316 -16.2232 -16.2232 -16.2208 -16.2208 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-1.5462 -1.5065 -1.5065 -1.4814 -1.4814 0.0054 0.0054 0.0238 0.0238 0.1226 0.1226 0.1571 0.1571 0.5206 0.5206 0.5504 0.5504 0.6816 0.6816 0.7367 0.7367 0.9629 0.9629 0.9962 0.9962 1.5854 1.5854 1.6158 1.6158 1.7155 1.7155 1.7513 1.7513 5.1658 5.1658 5.2032 5.2032 5.6277 5.6277 5.6485 5.6485 6.9778 6.9778 7.0094 7.0094 7.1161 7.1161 7.1802 7.1802 7.4528 7.4528 7.5097 7.5101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1365 0.0000 ( 41543 PWs) bands (ev): -16.7979 -16.7979 -16.7978 -16.7978 -16.2297 -16.2297 -16.2291 -16.2291 -16.2255 -16.2255 -16.2251 -16.2251 -10.9558 -10.9558 -10.9324 -10.9324 -10.8260 -10.8260 -10.7972 -10.7972 -8.7305 -8.7305 -8.7204 -8.7204 -5.6931 -5.6931 -5.6678 -5.6678 -4.6464 -4.6464 -4.5071 -4.5071 -4.4780 -4.4780 -4.4377 -4.4377 -4.2530 -4.2530 -4.1892 -4.1892 -4.1544 -4.1544 -4.0828 -4.0828 -2.4978 -2.4978 -2.4212 -2.4212 -2.3902 -2.3902 -2.3307 -2.3307 -2.1611 -2.1611 -2.1383 -2.1383 -2.0600 -2.0600 -2.0502 -2.0502 -1.7151 -1.7151 -1.5821 -1.5821 -1.4347 -1.4347 -1.4126 -1.4126 -0.1763 -0.1763 -0.1372 -0.1372 -0.0382 -0.0382 0.0938 0.0938 0.4102 0.4102 0.4781 0.4781 0.6692 0.6692 0.7984 0.7984 0.8583 0.8583 0.8928 0.8928 1.4857 1.4857 1.5507 1.5507 1.5906 1.5906 1.7248 1.7248 5.0459 5.0459 5.2875 5.2875 5.5500 5.5500 5.6260 5.6260 6.9967 6.9967 7.0711 7.0711 7.2764 7.2764 7.2822 7.2822 7.5408 7.5408 7.6182 7.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1365-0.0928 ( 41533 PWs) bands (ev): -16.7979 -16.7979 -16.7978 -16.7978 -16.2296 -16.2296 -16.2293 -16.2293 -16.2254 -16.2254 -16.2252 -16.2252 -10.9508 -10.9508 -10.9393 -10.9393 -10.8178 -10.8178 -10.8036 -10.8036 -8.7280 -8.7280 -8.7228 -8.7228 -5.6921 -5.6921 -5.6695 -5.6695 -4.6344 -4.6344 -4.5740 -4.5740 -4.4362 -4.4362 -4.3847 -4.3847 -4.2767 -4.2767 -4.2134 -4.2134 -4.1317 -4.1317 -4.0983 -4.0983 -2.4865 -2.4865 -2.4514 -2.4514 -2.3716 -2.3716 -2.3407 -2.3407 -2.1560 -2.1560 -2.1436 -2.1436 -2.0567 -2.0567 -2.0518 -2.0518 -1.6663 -1.6663 -1.5940 -1.5940 -1.4422 -1.4422 -1.4285 -1.4285 -0.1697 -0.1697 -0.1431 -0.1431 -0.0191 -0.0191 0.0566 0.0566 0.4229 0.4229 0.4675 0.4675 0.6973 0.6973 0.7754 0.7754 0.8500 0.8500 0.8951 0.8951 1.5024 1.5024 1.5405 1.5405 1.6254 1.6254 1.6993 1.6993 5.0867 5.0867 5.2004 5.2004 5.5914 5.5914 5.6226 5.6226 7.0129 7.0130 7.0543 7.0543 7.2782 7.2782 7.2989 7.2989 7.5347 7.5349 7.5811 7.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2731 0.0000 ( 41521 PWs) bands (ev): -16.7976 -16.7976 -16.7975 -16.7975 -16.2284 -16.2284 -16.2278 -16.2278 -16.2268 -16.2268 -16.2262 -16.2262 -10.9168 -10.9168 -10.8911 -10.8911 -10.8673 -10.8673 -10.8394 -10.8394 -8.7256 -8.7256 -8.7217 -8.7217 -5.6985 -5.6985 -5.6842 -5.6842 -4.6080 -4.6080 -4.5442 -4.5442 -4.5026 -4.5026 -4.4695 -4.4695 -4.2732 -4.2732 -4.2410 -4.2410 -4.1052 -4.1052 -4.0731 -4.0731 -2.5487 -2.5487 -2.4990 -2.4990 -2.4696 -2.4696 -2.4308 -2.4308 -2.0526 -2.0526 -2.0408 -2.0408 -2.0236 -2.0236 -2.0135 -2.0135 -1.6605 -1.6605 -1.6107 -1.6107 -1.4212 -1.4212 -1.4120 -1.4120 -0.1141 -0.1141 -0.0918 -0.0918 0.0341 0.0341 0.0864 0.0864 0.5168 0.5168 0.5978 0.5978 0.6250 0.6250 0.7367 0.7367 0.9001 0.9001 0.9257 0.9257 1.5559 1.5559 1.5746 1.5746 1.6908 1.6908 1.7527 1.7527 5.0923 5.0923 5.1895 5.1895 5.5495 5.5495 5.5768 5.5768 6.9091 6.9091 7.0092 7.0092 7.0302 7.0302 7.1360 7.1360 7.4853 7.4853 7.6291 7.6293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2731-0.0928 ( 41505 PWs) bands (ev): -16.7976 -16.7976 -16.7975 -16.7975 -16.2282 -16.2282 -16.2280 -16.2280 -16.2266 -16.2266 -16.2263 -16.2263 -10.9124 -10.9124 -10.9008 -10.9008 -10.8570 -10.8570 -10.8444 -10.8444 -8.7247 -8.7247 -8.7226 -8.7226 -5.6984 -5.6984 -5.6848 -5.6848 -4.6154 -4.6154 -4.5769 -4.5769 -4.4710 -4.4710 -4.4307 -4.4307 -4.2851 -4.2851 -4.2536 -4.2536 -4.1030 -4.1030 -4.0822 -4.0822 -2.5429 -2.5429 -2.5203 -2.5203 -2.4558 -2.4558 -2.4373 -2.4373 -2.0491 -2.0491 -2.0431 -2.0431 -2.0193 -2.0193 -2.0144 -2.0144 -1.6287 -1.6287 -1.6003 -1.6003 -1.4376 -1.4376 -1.4292 -1.4292 -0.1102 -0.1102 -0.0915 -0.0915 0.0350 0.0350 0.0693 0.0693 0.5285 0.5285 0.5677 0.5677 0.6617 0.6617 0.7165 0.7165 0.8993 0.8993 0.9299 0.9299 1.5490 1.5490 1.5647 1.5647 1.7190 1.7190 1.7548 1.7548 5.0950 5.0950 5.1412 5.1412 5.5733 5.5733 5.5851 5.5851 6.9120 6.9120 6.9496 6.9497 7.0805 7.0805 7.1203 7.1203 7.5790 7.5792 7.5957 7.5957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5915 ev ! total energy = -410.50886844 Ry Harris-Foulkes estimate = -410.50886844 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -106.76371377 Ry hartree contribution = 88.54222430 Ry xc contribution = -148.54207570 Ry ewald contribution = -243.74530328 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsC2I3N2.save init_run : 13.11s CPU 13.54s WALL ( 1 calls) electrons : 439.06s CPU 449.76s WALL ( 1 calls) Called by init_run: wfcinit : 12.29s CPU 12.54s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 386.03s CPU 395.50s WALL ( 10 calls) sum_band : 49.72s CPU 50.44s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 3.22s CPU 3.72s WALL ( 11 calls) mix_rho : 0.12s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.89s CPU 2.01s WALL ( 756 calls) cegterg : 356.74s CPU 365.62s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.17s CPU 3.17s WALL ( 360 calls) addusdens : 0.71s CPU 1.16s WALL ( 10 calls) Called by *egterg: h_psi : 248.47s CPU 250.90s WALL ( 1834 calls) s_psi : 21.88s CPU 21.83s WALL ( 1834 calls) g_psi : 0.60s CPU 0.55s WALL ( 1438 calls) cdiaghg : 44.71s CPU 45.00s WALL ( 1798 calls) cegterg:over : 20.11s CPU 20.09s WALL ( 1438 calls) cegterg:upda : 16.75s CPU 16.78s WALL ( 1438 calls) cegterg:last : 6.02s CPU 6.04s WALL ( 360 calls) cdiaghg:chol : 2.01s CPU 2.10s WALL ( 1798 calls) cdiaghg:inve : 1.46s CPU 1.52s WALL ( 1798 calls) cdiaghg:para : 2.86s CPU 3.06s WALL ( 3596 calls) Called by h_psi: h_psi:vloc : 197.50s CPU 199.74s WALL ( 1834 calls) h_psi:vnl : 49.73s CPU 49.86s WALL ( 1834 calls) add_vuspsi : 25.65s CPU 25.69s WALL ( 1834 calls) General routines calbec : 32.18s CPU 32.26s WALL ( 2194 calls) fft : 0.31s CPU 0.31s WALL ( 325 calls) ffts : 0.06s CPU 0.07s WALL ( 84 calls) fftw : 223.13s CPU 225.46s WALL ( 560120 calls) interpolate : 0.14s CPU 0.16s WALL ( 84 calls) Parallel routines fft_scatter : 108.36s CPU 110.07s WALL ( 560529 calls) PWSCF : 8m 1.55s CPU 8m20.82s WALL This run was terminated on: 4:32:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=