Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 27 3146 3130 485 Max 95 95 28 3149 3142 489 Sum 3411 3399 977 113327 112871 17487 bravais-lattice index = 14 lattice parameter (alat) = 11.6120 a.u. unit-cell volume = 1168.0807 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 11.612041 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.433415 celldm(5)= -0.433415 celldm(6)= -0.133171 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.133171 0.991093 0.000000 ) a(3) = ( -0.433415 -0.495547 0.752719 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.134368 0.664259 ) b(2) = ( 0.000000 1.008987 0.664259 ) b(3) = ( 0.000000 0.000000 1.328518 ) 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 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) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 0.4334146 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4955465 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.4334146 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4955465 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2657035), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5314070), wk = 0.0160000 k( 4) = ( 0.0000000 0.2017974 0.1328518), wk = 0.0320000 k( 5) = ( 0.0000000 0.2017974 0.3985553), wk = 0.0320000 k( 6) = ( 0.0000000 0.2017974 0.6642588), wk = 0.0160000 k( 7) = ( 0.0000000 0.4035948 0.2657035), wk = 0.0320000 k( 8) = ( 0.0000000 0.4035948 0.5314070), wk = 0.0320000 k( 9) = ( 0.0000000 0.4035948 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0268735 0.1328518), wk = 0.0320000 k( 11) = ( 0.2000000 0.0268735 0.3985553), wk = 0.0320000 k( 12) = ( 0.2000000 0.0268735 0.6642588), wk = 0.0160000 k( 13) = ( 0.2000000 0.2286709 0.2657035), wk = 0.0320000 k( 14) = ( 0.2000000 0.2286709 0.5314070), wk = 0.0320000 k( 15) = ( 0.2000000 0.2286709 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4304683 0.3985553), wk = 0.0320000 k( 17) = ( 0.2000000 0.4304683 0.6642588), wk = 0.0160000 k( 18) = ( 0.2000000 0.4304683 -0.1328518), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3767212 -0.1328518), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3767212 0.3985553), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3767212 -0.6642588), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1749239 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1749239 0.2657035), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1749239 0.5314070), wk = 0.0320000 k( 25) = ( 0.4000000 0.0537471 0.2657035), wk = 0.0320000 k( 26) = ( 0.4000000 0.0537471 0.5314070), wk = 0.0320000 k( 27) = ( 0.4000000 0.0537471 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2555445 0.3985553), wk = 0.0320000 k( 29) = ( 0.4000000 0.2555445 0.6642588), wk = 0.0160000 k( 30) = ( 0.4000000 0.2555445 -0.1328518), wk = 0.0320000 k( 31) = ( 0.4000000 0.4573419 0.5314070), wk = 0.0320000 k( 32) = ( 0.4000000 0.4573419 1.0628140), wk = 0.0320000 k( 33) = ( 0.4000000 0.4573419 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3498477 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3498477 0.2657035), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3498477 0.5314070), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1480503 0.1328518), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1480503 0.3985553), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1480503 0.6642588), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 113327 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 112871 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 798, 58) NL pseudopotentials 1.27 Mb ( 399, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3149) G-vector shells 0.01 Mb ( 1412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.82 Mb ( 798, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.37 Mb ( 208, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.92358, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 19.3 secs total energy = -201.27034925 Ry Harris-Foulkes estimate = -202.09952345 Ry estimated scf accuracy < 1.13498921 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 3.7 total cpu time spent up to now is 33.4 secs total energy = -201.52536455 Ry Harris-Foulkes estimate = -201.87859058 Ry estimated scf accuracy < 0.66655208 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.4 total cpu time spent up to now is 45.8 secs total energy = -201.67768258 Ry Harris-Foulkes estimate = -201.69701300 Ry estimated scf accuracy < 0.04036095 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-05, avg # of iterations = 4.6 total cpu time spent up to now is 60.5 secs total energy = -201.68785745 Ry Harris-Foulkes estimate = -201.68943756 Ry estimated scf accuracy < 0.00376989 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-06, avg # of iterations = 4.1 total cpu time spent up to now is 74.8 secs total energy = -201.68869224 Ry Harris-Foulkes estimate = -201.68868711 Ry estimated scf accuracy < 0.00006923 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.6 total cpu time spent up to now is 88.3 secs total energy = -201.68871116 Ry Harris-Foulkes estimate = -201.68871053 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 104.1 secs total energy = -201.68871228 Ry Harris-Foulkes estimate = -201.68871215 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.9 total cpu time spent up to now is 117.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14117 PWs) bands (ev): -19.0319 -19.0319 -18.9895 -18.9895 -15.4635 -15.4635 -15.3188 -15.3188 -14.7069 -14.7069 -14.7067 -14.7067 -4.4607 -4.4607 -4.2039 -4.2039 -3.4514 -3.4514 -3.3196 -3.3196 -3.2810 -3.2810 -3.2051 -3.2051 -2.9512 -2.9512 -2.9351 -2.9351 -2.3976 -2.3976 -2.3344 -2.3344 -2.1788 -2.1788 -2.0884 -2.0884 -0.8709 -0.8709 -0.8348 -0.8348 3.2107 3.2107 3.2178 3.2178 3.3093 3.3093 3.3437 3.3437 7.6885 7.6885 8.5787 8.5788 8.8581 8.8581 8.9416 8.9417 8.9840 8.9840 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 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 0.2657 ( 14123 PWs) bands (ev): -19.0259 -19.0259 -18.9929 -18.9929 -15.4743 -15.4743 -15.3275 -15.3275 -14.7073 -14.7073 -14.6902 -14.6902 -4.5182 -4.5182 -4.2378 -4.2378 -3.6287 -3.6287 -3.3845 -3.3845 -3.2621 -3.2621 -3.1295 -3.1295 -2.9804 -2.9804 -2.6969 -2.6969 -2.6162 -2.6162 -2.2047 -2.2047 -2.1574 -2.1574 -1.7921 -1.7921 -0.9263 -0.9263 -0.7807 -0.7807 3.1110 3.1110 3.1708 3.1708 3.2229 3.2229 3.2588 3.2588 8.0570 8.0570 8.3358 8.3358 8.7894 8.7894 9.0293 9.0293 9.0905 9.0906 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 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 0.5314 ( 14103 PWs) bands (ev): -19.0159 -19.0159 -18.9985 -18.9985 -15.4913 -15.4913 -15.3414 -15.3414 -14.7081 -14.7081 -14.6638 -14.6638 -4.6051 -4.6051 -4.3376 -4.3376 -3.8539 -3.8539 -3.2600 -3.2600 -3.1644 -3.1644 -3.1082 -3.1082 -3.0477 -3.0477 -2.6065 -2.6065 -2.3699 -2.3699 -2.3265 -2.3265 -2.2468 -2.2468 -1.4603 -1.4603 -0.9394 -0.9394 -0.6051 -0.6051 2.8805 2.8805 2.8972 2.8972 3.1120 3.1120 3.3104 3.3104 7.8681 7.8681 8.7188 8.7188 9.0914 9.0914 9.1435 9.1435 9.1708 9.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.1329 ( 14134 PWs) bands (ev): -19.0267 -19.0267 -18.9927 -18.9927 -15.4591 -15.4591 -15.3351 -15.3351 -14.7065 -14.7065 -14.6992 -14.6992 -4.4690 -4.4690 -4.2278 -4.2278 -3.5334 -3.5334 -3.3854 -3.3854 -3.3166 -3.3166 -3.1575 -3.1575 -2.9800 -2.9800 -2.8044 -2.8044 -2.6103 -2.6103 -2.3088 -2.3088 -2.0966 -2.0966 -1.8144 -1.8144 -0.8752 -0.8752 -0.7645 -0.7645 3.1005 3.1005 3.2172 3.2172 3.2402 3.2402 3.2882 3.2882 7.9545 7.9545 8.4273 8.4273 8.5283 8.5283 8.9487 8.9487 9.2917 9.2917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.3986 ( 14130 PWs) bands (ev): -19.0175 -19.0175 -18.9985 -18.9985 -15.4689 -15.4689 -15.3514 -15.3514 -14.7045 -14.7045 -14.6793 -14.6793 -4.5336 -4.5336 -4.3034 -4.3034 -3.7261 -3.7261 -3.3694 -3.3694 -3.2677 -3.2677 -3.1454 -3.1454 -3.0003 -3.0003 -2.6630 -2.6630 -2.5266 -2.5266 -2.3443 -2.3443 -2.0152 -2.0152 -1.6153 -1.6153 -0.8961 -0.8961 -0.6471 -0.6471 2.9270 2.9270 3.0727 3.0727 3.1644 3.1644 3.2345 3.2345 8.1654 8.1654 8.5946 8.5946 8.7412 8.7412 8.9966 8.9966 9.0892 9.0892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.6643 ( 14098 PWs) bands (ev): -19.0118 -19.0118 -19.0020 -19.0020 -15.4751 -15.4751 -15.3614 -15.3614 -14.7031 -14.7031 -14.6672 -14.6672 -4.5752 -4.5752 -4.3707 -4.3707 -3.8198 -3.8198 -3.3776 -3.3776 -3.1541 -3.1541 -3.0971 -3.0971 -2.9692 -2.9692 -2.6761 -2.6761 -2.4591 -2.4591 -2.4264 -2.4264 -2.0080 -2.0080 -1.5096 -1.5096 -0.8325 -0.8325 -0.5726 -0.5726 2.8932 2.8932 2.9091 2.9091 3.0581 3.0581 3.2411 3.2411 8.0836 8.0836 8.5310 8.5310 8.7706 8.7706 9.0182 9.0182 9.6200 9.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036 0.2657 ( 14120 PWs) bands (ev): -19.0145 -19.0145 -19.0017 -19.0017 -15.4330 -15.4330 -15.3816 -15.3816 -14.6993 -14.6993 -14.6921 -14.6921 -4.4359 -4.4359 -4.3251 -4.3251 -3.5940 -3.5940 -3.4931 -3.4931 -3.3082 -3.3082 -3.2471 -3.2471 -2.9279 -2.9279 -2.7179 -2.7179 -2.5776 -2.5776 -2.4173 -2.4173 -1.8771 -1.8771 -1.6964 -1.6964 -0.7678 -0.7678 -0.6564 -0.6564 2.9389 2.9389 3.0956 3.0956 3.1875 3.1875 3.2093 3.2093 8.3202 8.3202 8.4155 8.4155 8.6059 8.6059 8.8383 8.8383 9.4521 9.4521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036 0.5314 ( 14103 PWs) bands (ev): -19.0081 -19.0081 -19.0067 -19.0067 -15.4277 -15.4277 -15.3976 -15.3976 -14.6963 -14.6963 -14.6861 -14.6861 -4.4580 -4.4580 -4.3774 -4.3774 -3.6696 -3.6696 -3.4776 -3.4776 -3.2992 -3.2992 -3.1539 -3.1539 -2.8761 -2.8761 -2.7970 -2.7970 -2.5437 -2.5437 -2.4180 -2.4180 -1.8269 -1.8269 -1.6807 -1.6807 -0.7109 -0.7109 -0.6283 -0.6283 2.9176 2.9176 2.9842 2.9842 3.1254 3.1254 3.2224 3.2224 8.3509 8.3509 8.4439 8.4439 8.5910 8.5910 8.8030 8.8030 9.4028 9.4029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4036 0.0000 ( 14130 PWs) bands (ev): -19.0192 -19.0192 -18.9978 -18.9978 -15.4365 -15.4365 -15.3716 -15.3716 -14.7008 -14.7008 -14.6961 -14.6961 -4.4465 -4.4465 -4.2961 -4.2961 -3.5976 -3.5976 -3.4238 -3.4238 -3.3000 -3.3000 -3.1815 -3.1815 -2.9907 -2.9907 -2.7981 -2.7981 -2.6117 -2.6117 -2.3479 -2.3479 -2.0076 -2.0076 -1.6543 -1.6543 -0.7702 -0.7702 -0.6820 -0.6820 2.9368 2.9368 3.1293 3.1293 3.1940 3.1940 3.2840 3.2840 8.1498 8.1498 8.2845 8.2845 8.5852 8.5852 8.8080 8.8080 9.4740 9.4740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0269 0.1329 ( 14134 PWs) bands (ev): -19.0267 -19.0267 -18.9927 -18.9927 -15.4591 -15.4591 -15.3351 -15.3351 -14.7065 -14.7065 -14.6992 -14.6992 -4.4690 -4.4690 -4.2278 -4.2278 -3.5334 -3.5334 -3.3854 -3.3854 -3.3166 -3.3166 -3.1575 -3.1575 -2.9800 -2.9800 -2.8044 -2.8044 -2.6103 -2.6103 -2.3088 -2.3088 -2.0966 -2.0966 -1.8144 -1.8144 -0.8752 -0.8752 -0.7645 -0.7645 3.1005 3.1005 3.2172 3.2172 3.2402 3.2402 3.2882 3.2882 7.9545 7.9545 8.4273 8.4273 8.5283 8.5283 8.9487 8.9487 9.2917 9.2917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0269 0.3986 ( 14130 PWs) bands (ev): -19.0175 -19.0175 -18.9985 -18.9985 -15.4689 -15.4689 -15.3514 -15.3514 -14.7045 -14.7045 -14.6793 -14.6793 -4.5336 -4.5336 -4.3034 -4.3034 -3.7261 -3.7261 -3.3694 -3.3694 -3.2677 -3.2677 -3.1454 -3.1454 -3.0003 -3.0003 -2.6630 -2.6630 -2.5266 -2.5266 -2.3443 -2.3443 -2.0152 -2.0152 -1.6153 -1.6153 -0.8961 -0.8961 -0.6471 -0.6471 2.9270 2.9270 3.0727 3.0727 3.1644 3.1644 3.2345 3.2345 8.1654 8.1654 8.5946 8.5946 8.7412 8.7412 8.9966 8.9966 9.0892 9.0892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0269 0.6643 ( 14098 PWs) bands (ev): -19.0118 -19.0118 -19.0020 -19.0020 -15.4751 -15.4751 -15.3614 -15.3614 -14.7031 -14.7031 -14.6672 -14.6672 -4.5752 -4.5752 -4.3707 -4.3707 -3.8198 -3.8198 -3.3776 -3.3776 -3.1541 -3.1541 -3.0971 -3.0971 -2.9692 -2.9692 -2.6761 -2.6761 -2.4591 -2.4591 -2.4264 -2.4264 -2.0080 -2.0080 -1.5096 -1.5096 -0.8325 -0.8325 -0.5726 -0.5726 2.8932 2.8932 2.9091 2.9091 3.0581 3.0581 3.2411 3.2411 8.0836 8.0836 8.5310 8.5310 8.7706 8.7706 9.0182 9.0182 9.6200 9.6203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2287 0.2657 ( 14130 PWs) bands (ev): -19.0192 -19.0192 -18.9978 -18.9978 -15.4365 -15.4365 -15.3716 -15.3716 -14.7009 -14.7009 -14.6960 -14.6960 -4.4465 -4.4465 -4.2961 -4.2961 -3.5975 -3.5975 -3.4238 -3.4238 -3.3000 -3.3000 -3.1814 -3.1814 -2.9907 -2.9907 -2.7981 -2.7981 -2.6116 -2.6116 -2.3479 -2.3479 -2.0076 -2.0076 -1.6543 -1.6543 -0.7703 -0.7703 -0.6819 -0.6819 2.9368 2.9368 3.1292 3.1292 3.1940 3.1940 3.2840 3.2840 8.1499 8.1499 8.2845 8.2845 8.5851 8.5851 8.8081 8.8081 9.4740 9.4740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2287 0.5314 ( 14106 PWs) bands (ev): -19.0106 -19.0106 -19.0036 -19.0036 -15.4439 -15.4439 -15.3951 -15.3951 -14.6904 -14.6904 -14.6770 -14.6770 -4.4765 -4.4765 -4.3865 -4.3865 -3.7030 -3.7030 -3.5051 -3.5051 -3.1958 -3.1958 -3.1330 -3.1330 -2.9116 -2.9116 -2.7168 -2.7168 -2.5780 -2.5780 -2.4540 -2.4540 -1.8254 -1.8254 -1.6104 -1.6104 -0.7749 -0.7749 -0.6655 -0.6655 2.8848 2.8848 3.0312 3.0312 3.0839 3.0839 3.1726 3.1726 8.4228 8.4228 8.7477 8.7477 8.8285 8.8285 8.8659 8.8659 9.4905 9.4905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2287 0.0000 ( 14146 PWs) bands (ev): -19.0245 -19.0245 -18.9942 -18.9942 -15.4319 -15.4319 -15.3567 -15.3567 -14.7079 -14.7079 -14.7077 -14.7077 -4.4376 -4.4376 -4.2553 -4.2553 -3.5487 -3.5487 -3.4256 -3.4256 -3.1904 -3.1904 -3.1586 -3.1586 -2.9492 -2.9492 -2.9404 -2.9404 -2.7086 -2.7086 -2.3361 -2.3361 -2.1616 -2.1616 -1.6549 -1.6549 -0.7562 -0.7562 -0.6820 -0.6820 3.1036 3.1036 3.1951 3.1951 3.2224 3.2224 3.2499 3.2499 7.7845 7.7845 7.9375 7.9375 8.7335 8.7335 8.7696 8.7696 9.4963 9.4969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4305 0.3986 ( 14103 PWs) bands (ev): -19.0081 -19.0081 -19.0067 -19.0067 -15.4277 -15.4277 -15.3976 -15.3976 -14.6961 -14.6961 -14.6862 -14.6862 -4.4580 -4.4580 -4.3774 -4.3774 -3.6696 -3.6696 -3.4776 -3.4776 -3.2992 -3.2992 -3.1539 -3.1539 -2.8761 -2.8761 -2.7971 -2.7971 -2.5437 -2.5437 -2.4180 -2.4180 -1.8268 -1.8268 -1.6808 -1.6808 -0.7108 -0.7108 -0.6284 -0.6284 2.9176 2.9176 2.9841 2.9841 3.1255 3.1255 3.2225 3.2225 8.3510 8.3510 8.4439 8.4439 8.5910 8.5910 8.8030 8.8030 9.4028 9.4028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4305 0.6643 ( 14106 PWs) bands (ev): -19.0106 -19.0106 -19.0036 -19.0036 -15.4439 -15.4439 -15.3951 -15.3951 -14.6903 -14.6903 -14.6771 -14.6771 -4.4766 -4.4766 -4.3865 -4.3865 -3.7030 -3.7030 -3.5050 -3.5050 -3.1958 -3.1958 -3.1330 -3.1330 -2.9116 -2.9116 -2.7168 -2.7168 -2.5781 -2.5781 -2.4539 -2.4539 -1.8253 -1.8253 -1.6105 -1.6105 -0.7748 -0.7748 -0.6655 -0.6655 2.8847 2.8847 3.0313 3.0313 3.0838 3.0838 3.1727 3.1727 8.4229 8.4229 8.7476 8.7476 8.8285 8.8285 8.8659 8.8659 9.4906 9.4906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4305-0.1329 ( 14118 PWs) bands (ev): -19.0154 -19.0154 -19.0004 -19.0004 -15.4020 -15.4020 -15.4003 -15.4003 -14.7054 -14.7054 -14.7022 -14.7022 -4.4601 -4.4601 -4.3720 -4.3720 -3.6372 -3.6372 -3.4381 -3.4381 -3.2730 -3.2730 -3.1389 -3.1389 -2.9569 -2.9569 -2.8135 -2.8135 -2.6075 -2.6075 -2.3725 -2.3725 -2.0426 -2.0426 -1.5562 -1.5562 -0.6551 -0.6551 -0.5585 -0.5585 2.8877 2.8877 3.0906 3.0906 3.1898 3.1898 3.2267 3.2267 7.9007 7.9007 7.9684 7.9684 8.4382 8.4382 8.6065 8.6065 8.9016 8.9016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3767-0.1329 ( 14130 PWs) bands (ev): -19.0175 -19.0175 -18.9985 -18.9985 -15.4689 -15.4689 -15.3514 -15.3514 -14.7044 -14.7044 -14.6794 -14.6794 -4.5336 -4.5336 -4.3034 -4.3034 -3.7262 -3.7262 -3.3694 -3.3694 -3.2677 -3.2677 -3.1454 -3.1454 -3.0002 -3.0002 -2.6630 -2.6630 -2.5266 -2.5266 -2.3443 -2.3443 -2.0152 -2.0152 -1.6154 -1.6154 -0.8960 -0.8960 -0.6472 -0.6472 2.9269 2.9269 3.0726 3.0726 3.1644 3.1644 3.2346 3.2346 8.1655 8.1655 8.5946 8.5946 8.7412 8.7412 8.9966 8.9966 9.0891 9.0891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3767 0.3986 ( 14113 PWs) bands (ev): -19.0101 -19.0101 -19.0047 -19.0047 -15.4510 -15.4510 -15.3645 -15.3645 -14.7067 -14.7067 -14.6867 -14.6867 -4.5534 -4.5534 -4.3538 -4.3538 -3.6904 -3.6904 -3.4838 -3.4838 -3.2741 -3.2741 -3.1240 -3.1240 -2.9467 -2.9467 -2.7040 -2.7040 -2.4938 -2.4938 -2.3855 -2.3855 -1.8465 -1.8465 -1.7022 -1.7022 -0.7573 -0.7573 -0.5102 -0.5102 2.9550 2.9550 2.9704 2.9704 3.1096 3.1096 3.1969 3.1969 8.1338 8.1338 8.2788 8.2788 8.3776 8.3776 8.8748 8.8748 8.9156 8.9156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3767-0.6643 ( 14089 PWs) bands (ev): -19.0085 -19.0085 -19.0055 -19.0055 -15.4397 -15.4397 -15.3726 -15.3726 -14.7071 -14.7071 -14.6925 -14.6925 -4.5666 -4.5666 -4.4059 -4.4059 -3.6846 -3.6846 -3.5454 -3.5454 -3.1844 -3.1844 -3.0556 -3.0556 -2.9557 -2.9557 -2.7540 -2.7540 -2.4804 -2.4804 -2.4073 -2.4073 -1.9824 -1.9824 -1.5521 -1.5521 -0.6215 -0.6215 -0.4779 -0.4779 2.8434 2.8434 3.0103 3.0103 3.1198 3.1198 3.1585 3.1585 7.9265 7.9265 8.1713 8.1713 8.3049 8.3049 8.3399 8.3399 8.7816 8.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1749 0.0000 ( 14123 PWs) bands (ev): -19.0259 -19.0259 -18.9929 -18.9929 -15.4743 -15.4743 -15.3275 -15.3275 -14.7072 -14.7072 -14.6903 -14.6903 -4.5182 -4.5182 -4.2378 -4.2378 -3.6287 -3.6287 -3.3845 -3.3845 -3.2621 -3.2621 -3.1294 -3.1294 -2.9803 -2.9803 -2.6969 -2.6969 -2.6163 -2.6163 -2.2047 -2.2047 -2.1573 -2.1573 -1.7921 -1.7921 -0.9262 -0.9262 -0.7807 -0.7807 3.1109 3.1109 3.1707 3.1707 3.2230 3.2230 3.2589 3.2589 8.0570 8.0570 8.3358 8.3358 8.7894 8.7894 9.0292 9.0292 9.0904 9.0905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1749 0.2657 ( 14155 PWs) bands (ev): -19.0205 -19.0205 -18.9965 -18.9965 -15.4733 -15.4733 -15.3363 -15.3363 -14.7086 -14.7086 -14.6845 -14.6845 -4.5551 -4.5551 -4.2702 -4.2702 -3.6794 -3.6794 -3.3841 -3.3841 -3.2106 -3.2106 -3.1772 -3.1772 -3.0957 -3.0957 -2.6211 -2.6211 -2.5223 -2.5223 -2.3082 -2.3082 -1.9518 -1.9518 -1.7456 -1.7456 -0.9705 -0.9705 -0.6324 -0.6324 2.9988 2.9988 3.1120 3.1120 3.1710 3.1710 3.2513 3.2513 8.1018 8.1018 8.5436 8.5436 8.7451 8.7451 8.8080 8.8080 9.0845 9.0845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1749 0.5314 ( 14096 PWs) bands (ev): -19.0118 -19.0118 -19.0023 -19.0023 -15.4720 -15.4720 -15.3506 -15.3506 -14.7089 -14.7089 -14.6769 -14.6769 -4.6120 -4.6120 -4.3604 -4.3604 -3.7698 -3.7698 -3.4712 -3.4712 -3.1562 -3.1562 -3.0752 -3.0752 -2.9679 -2.9679 -2.7123 -2.7123 -2.4086 -2.4086 -2.3694 -2.3694 -1.9917 -1.9917 -1.5872 -1.5872 -0.7996 -0.7996 -0.5018 -0.5018 2.9224 2.9224 2.9859 2.9859 3.0937 3.0937 3.1334 3.1334 8.0469 8.0469 8.2761 8.2761 8.6205 8.6205 8.6599 8.6599 9.0492 9.0492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0537 0.2657 ( 14120 PWs) bands (ev): -19.0145 -19.0145 -19.0017 -19.0017 -15.4330 -15.4330 -15.3816 -15.3816 -14.6993 -14.6993 -14.6921 -14.6921 -4.4359 -4.4359 -4.3251 -4.3251 -3.5940 -3.5940 -3.4931 -3.4931 -3.3082 -3.3082 -3.2471 -3.2471 -2.9279 -2.9279 -2.7179 -2.7179 -2.5776 -2.5776 -2.4173 -2.4173 -1.8771 -1.8771 -1.6964 -1.6964 -0.7678 -0.7678 -0.6564 -0.6564 2.9389 2.9389 3.0956 3.0956 3.1875 3.1875 3.2093 3.2093 8.3202 8.3202 8.4155 8.4155 8.6059 8.6059 8.8383 8.8383 9.4521 9.4521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0537 0.5314 ( 14103 PWs) bands (ev): -19.0081 -19.0081 -19.0067 -19.0067 -15.4277 -15.4277 -15.3976 -15.3976 -14.6963 -14.6963 -14.6861 -14.6861 -4.4580 -4.4580 -4.3774 -4.3774 -3.6696 -3.6696 -3.4776 -3.4776 -3.2992 -3.2992 -3.1539 -3.1539 -2.8761 -2.8761 -2.7970 -2.7970 -2.5437 -2.5437 -2.4180 -2.4180 -1.8269 -1.8269 -1.6807 -1.6807 -0.7109 -0.7109 -0.6283 -0.6283 2.9176 2.9176 2.9842 2.9842 3.1254 3.1254 3.2224 3.2224 8.3509 8.3509 8.4439 8.4439 8.5910 8.5910 8.8030 8.8030 9.4028 9.4028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0537 0.0000 ( 14130 PWs) bands (ev): -19.0192 -19.0192 -18.9978 -18.9978 -15.4365 -15.4365 -15.3716 -15.3716 -14.7008 -14.7008 -14.6961 -14.6961 -4.4465 -4.4465 -4.2961 -4.2961 -3.5976 -3.5976 -3.4238 -3.4238 -3.3000 -3.3000 -3.1815 -3.1815 -2.9907 -2.9907 -2.7981 -2.7981 -2.6117 -2.6117 -2.3479 -2.3479 -2.0076 -2.0076 -1.6543 -1.6543 -0.7702 -0.7702 -0.6820 -0.6820 2.9368 2.9368 3.1293 3.1293 3.1940 3.1940 3.2840 3.2840 8.1498 8.1498 8.2845 8.2845 8.5852 8.5852 8.8080 8.8080 9.4740 9.4740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2555 0.3986 ( 14103 PWs) bands (ev): -19.0081 -19.0081 -19.0067 -19.0067 -15.4277 -15.4277 -15.3976 -15.3976 -14.6961 -14.6961 -14.6862 -14.6862 -4.4580 -4.4580 -4.3774 -4.3774 -3.6696 -3.6696 -3.4776 -3.4776 -3.2992 -3.2992 -3.1539 -3.1539 -2.8761 -2.8761 -2.7971 -2.7971 -2.5437 -2.5437 -2.4180 -2.4180 -1.8268 -1.8268 -1.6808 -1.6808 -0.7108 -0.7108 -0.6284 -0.6284 2.9176 2.9176 2.9841 2.9841 3.1255 3.1255 3.2225 3.2225 8.3510 8.3510 8.4439 8.4439 8.5910 8.5910 8.8030 8.8030 9.4028 9.4028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2555 0.6643 ( 14106 PWs) bands (ev): -19.0106 -19.0106 -19.0036 -19.0036 -15.4439 -15.4439 -15.3951 -15.3951 -14.6903 -14.6903 -14.6771 -14.6771 -4.4766 -4.4766 -4.3865 -4.3865 -3.7030 -3.7030 -3.5050 -3.5050 -3.1958 -3.1958 -3.1330 -3.1330 -2.9116 -2.9116 -2.7168 -2.7168 -2.5781 -2.5781 -2.4539 -2.4539 -1.8253 -1.8253 -1.6105 -1.6105 -0.7748 -0.7748 -0.6655 -0.6655 2.8847 2.8847 3.0313 3.0313 3.0838 3.0838 3.1727 3.1727 8.4229 8.4229 8.7476 8.7476 8.8285 8.8285 8.8659 8.8659 9.4905 9.4906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2555-0.1329 ( 14118 PWs) bands (ev): -19.0154 -19.0154 -19.0004 -19.0004 -15.4020 -15.4020 -15.4003 -15.4003 -14.7054 -14.7054 -14.7022 -14.7022 -4.4601 -4.4601 -4.3720 -4.3720 -3.6372 -3.6372 -3.4381 -3.4381 -3.2730 -3.2730 -3.1389 -3.1389 -2.9569 -2.9569 -2.8135 -2.8135 -2.6075 -2.6075 -2.3725 -2.3725 -2.0426 -2.0426 -1.5562 -1.5562 -0.6551 -0.6551 -0.5585 -0.5585 2.8877 2.8877 3.0906 3.0906 3.1898 3.1898 3.2267 3.2267 7.9007 7.9007 7.9684 7.9684 8.4382 8.4382 8.6065 8.6065 8.9016 8.9016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4573 0.5314 ( 14098 PWs) bands (ev): -19.0118 -19.0118 -19.0020 -19.0020 -15.4751 -15.4751 -15.3614 -15.3614 -14.7030 -14.7030 -14.6673 -14.6673 -4.5752 -4.5752 -4.3707 -4.3707 -3.8198 -3.8198 -3.3776 -3.3776 -3.1541 -3.1541 -3.0971 -3.0971 -2.9692 -2.9692 -2.6762 -2.6762 -2.4590 -2.4590 -2.4265 -2.4265 -2.0079 -2.0079 -1.5097 -1.5097 -0.8324 -0.8324 -0.5727 -0.5727 2.8931 2.8931 2.9090 2.9090 3.0581 3.0581 3.2411 3.2411 8.0837 8.0837 8.5311 8.5311 8.7706 8.7706 9.0181 9.0181 9.6201 9.6203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4573 1.0628 ( 14089 PWs) bands (ev): -19.0085 -19.0085 -19.0055 -19.0055 -15.4397 -15.4397 -15.3726 -15.3726 -14.7070 -14.7070 -14.6926 -14.6926 -4.5666 -4.5666 -4.4059 -4.4059 -3.6846 -3.6846 -3.5454 -3.5454 -3.1844 -3.1844 -3.0555 -3.0555 -2.9557 -2.9557 -2.7541 -2.7541 -2.4803 -2.4803 -2.4073 -2.4073 -1.9824 -1.9824 -1.5522 -1.5522 -0.6215 -0.6215 -0.4780 -0.4780 2.8434 2.8434 3.0102 3.0102 3.1199 3.1199 3.1585 3.1585 7.9266 7.9266 8.1712 8.1712 8.3048 8.3049 8.3400 8.3400 8.7816 8.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4573 0.0000 ( 14138 PWs) bands (ev): -19.0125 -19.0125 -19.0017 -19.0017 -15.4164 -15.4164 -15.3796 -15.3796 -14.7097 -14.7097 -14.7094 -14.7094 -4.5363 -4.5363 -4.4736 -4.4736 -3.7254 -3.7254 -3.3578 -3.3578 -3.2678 -3.2678 -3.0366 -3.0366 -3.0247 -3.0247 -2.7385 -2.7385 -2.4552 -2.4552 -2.4426 -2.4426 -2.1344 -2.1344 -1.4034 -1.4034 -0.5457 -0.5457 -0.4141 -0.4141 2.7117 2.7117 3.0715 3.0715 3.0930 3.0930 3.2987 3.2987 7.6064 7.6064 7.7674 7.7674 8.2111 8.2111 8.2995 8.2995 8.3193 8.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3498 0.0000 ( 14103 PWs) bands (ev): -19.0159 -19.0159 -18.9985 -18.9985 -15.4913 -15.4913 -15.3414 -15.3414 -14.7080 -14.7080 -14.6639 -14.6639 -4.6052 -4.6052 -4.3376 -4.3376 -3.8540 -3.8540 -3.2600 -3.2600 -3.1643 -3.1643 -3.1083 -3.1083 -3.0477 -3.0477 -2.6066 -2.6066 -2.3699 -2.3699 -2.3265 -2.3265 -2.2467 -2.2467 -1.4604 -1.4604 -0.9393 -0.9393 -0.6052 -0.6052 2.8805 2.8805 2.8972 2.8972 3.1121 3.1121 3.3105 3.3105 7.8681 7.8681 8.7188 8.7188 9.0913 9.0913 9.1435 9.1435 9.1708 9.1708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3498 0.2657 ( 14096 PWs) bands (ev): -19.0118 -19.0118 -19.0023 -19.0023 -15.4720 -15.4720 -15.3506 -15.3506 -14.7087 -14.7087 -14.6770 -14.6770 -4.6120 -4.6120 -4.3604 -4.3604 -3.7698 -3.7698 -3.4711 -3.4711 -3.1562 -3.1562 -3.0752 -3.0752 -2.9678 -2.9678 -2.7123 -2.7123 -2.4085 -2.4085 -2.3694 -2.3694 -1.9916 -1.9916 -1.5873 -1.5873 -0.7995 -0.7995 -0.5018 -0.5018 2.9223 2.9223 2.9858 2.9858 3.0937 3.0937 3.1334 3.1334 8.0469 8.0469 8.2762 8.2762 8.6205 8.6205 8.6598 8.6598 9.0492 9.0492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3498 0.5314 ( 14106 PWs) bands (ev): -19.0083 -19.0083 -19.0052 -19.0052 -15.4392 -15.4392 -15.3654 -15.3654 -14.7098 -14.7098 -14.7000 -14.7000 -4.6075 -4.6075 -4.4438 -4.4438 -3.7148 -3.7148 -3.5066 -3.5066 -3.1741 -3.1741 -3.0511 -3.0511 -2.9902 -2.9902 -2.6772 -2.6772 -2.4798 -2.4798 -2.3931 -2.3931 -2.0351 -2.0351 -1.4762 -1.4762 -0.5664 -0.5664 -0.4020 -0.4020 2.7391 2.7391 3.0030 3.0030 3.0998 3.0998 3.2197 3.2197 7.7859 7.7859 7.9524 7.9524 8.0420 8.0420 8.3607 8.3607 8.4338 8.4338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1481 0.1329 ( 14130 PWs) bands (ev): -19.0175 -19.0175 -18.9985 -18.9985 -15.4689 -15.4689 -15.3514 -15.3514 -14.7044 -14.7044 -14.6794 -14.6794 -4.5336 -4.5336 -4.3034 -4.3034 -3.7262 -3.7262 -3.3694 -3.3694 -3.2677 -3.2677 -3.1454 -3.1454 -3.0002 -3.0002 -2.6630 -2.6630 -2.5266 -2.5266 -2.3443 -2.3443 -2.0152 -2.0152 -1.6154 -1.6154 -0.8960 -0.8960 -0.6472 -0.6472 2.9269 2.9269 3.0726 3.0726 3.1644 3.1644 3.2346 3.2346 8.1655 8.1655 8.5946 8.5946 8.7412 8.7412 8.9966 8.9966 9.0891 9.0891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1481 0.3986 ( 14113 PWs) bands (ev): -19.0101 -19.0101 -19.0047 -19.0047 -15.4510 -15.4510 -15.3645 -15.3645 -14.7067 -14.7067 -14.6867 -14.6867 -4.5534 -4.5534 -4.3538 -4.3538 -3.6904 -3.6904 -3.4838 -3.4838 -3.2741 -3.2741 -3.1240 -3.1240 -2.9467 -2.9467 -2.7040 -2.7040 -2.4938 -2.4938 -2.3855 -2.3855 -1.8465 -1.8465 -1.7022 -1.7022 -0.7573 -0.7573 -0.5102 -0.5102 2.9550 2.9550 2.9704 2.9704 3.1096 3.1096 3.1969 3.1969 8.1338 8.1338 8.2788 8.2788 8.3776 8.3776 8.8748 8.8748 8.9156 8.9156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1481 0.6643 ( 14089 PWs) bands (ev): -19.0085 -19.0085 -19.0055 -19.0055 -15.4397 -15.4397 -15.3726 -15.3726 -14.7071 -14.7071 -14.6925 -14.6925 -4.5666 -4.5666 -4.4059 -4.4059 -3.6846 -3.6846 -3.5454 -3.5454 -3.1844 -3.1844 -3.0556 -3.0556 -2.9557 -2.9557 -2.7540 -2.7540 -2.4804 -2.4804 -2.4073 -2.4073 -1.9824 -1.9824 -1.5521 -1.5521 -0.6215 -0.6215 -0.4779 -0.4779 2.8434 2.8434 3.0103 3.0103 3.1198 3.1198 3.1585 3.1585 7.9265 7.9265 8.1713 8.1713 8.3049 8.3049 8.3399 8.3399 8.7816 8.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0592 ev ! total energy = -201.68871231 Ry Harris-Foulkes estimate = -201.68871231 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.83893622 Ry hartree contribution = 61.58780124 Ry xc contribution = -46.98885804 Ry ewald contribution = -131.44871928 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsN3.save init_run : 4.18s CPU 4.53s WALL ( 1 calls) electrons : 110.66s CPU 112.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.74s CPU 3.90s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 96.84s CPU 98.14s WALL ( 8 calls) sum_band : 12.14s CPU 12.19s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.69s CPU 1.69s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.58s WALL ( 663 calls) cegterg : 87.58s CPU 88.21s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.27s WALL ( 312 calls) addusdens : 0.07s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 66.44s CPU 67.03s WALL ( 1467 calls) s_psi : 2.83s CPU 2.82s WALL ( 1467 calls) g_psi : 0.17s CPU 0.18s WALL ( 1116 calls) cdiaghg : 10.20s CPU 10.39s WALL ( 1428 calls) cegterg:over : 3.79s CPU 3.79s WALL ( 1116 calls) cegterg:upda : 3.42s CPU 3.35s WALL ( 1116 calls) cegterg:last : 1.00s CPU 1.03s WALL ( 312 calls) cdiaghg:chol : 0.56s CPU 0.62s WALL ( 1428 calls) cdiaghg:inve : 0.47s CPU 0.39s WALL ( 1428 calls) cdiaghg:para : 0.68s CPU 0.66s WALL ( 2856 calls) Called by h_psi: h_psi:vloc : 57.49s CPU 57.89s WALL ( 1467 calls) h_psi:vnl : 8.70s CPU 8.88s WALL ( 1467 calls) add_vuspsi : 4.84s CPU 4.91s WALL ( 1467 calls) General routines calbec : 5.09s CPU 5.21s WALL ( 1779 calls) fft : 0.10s CPU 0.12s WALL ( 263 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 63.19s CPU 63.75s WALL ( 261076 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 20.55s CPU 20.75s WALL ( 261407 calls) PWSCF : 2m 0.05s CPU 2m 4.64s WALL This run was terminated on: 17:29:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=