Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 5 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 53 15 3355 1544 232 Max 91 54 16 3360 1562 235 Sum 3241 1921 547 120837 55849 8393 bravais-lattice index = 14 lattice parameter (alat) = 12.0756 a.u. unit-cell volume = 1245.1147 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 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)= 12.075583 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 120837 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 55849 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 398, 148) NL pseudopotentials 0.96 Mb ( 199, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3356) G-vector shells 0.01 Mb ( 733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 398, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.99338, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 15.7 secs total energy = -1138.81779436 Ry Harris-Foulkes estimate = -1142.09254782 Ry estimated scf accuracy < 4.40603311 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 3.5 total cpu time spent up to now is 28.9 secs total energy = -1139.90793776 Ry Harris-Foulkes estimate = -1142.37893284 Ry estimated scf accuracy < 5.23912671 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.2 secs total energy = -1140.89198887 Ry Harris-Foulkes estimate = -1140.90876134 Ry estimated scf accuracy < 0.03451849 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 4.6 total cpu time spent up to now is 55.0 secs total energy = -1140.90360370 Ry Harris-Foulkes estimate = -1140.90989725 Ry estimated scf accuracy < 0.01513911 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.9 total cpu time spent up to now is 65.8 secs total energy = -1140.90590437 Ry Harris-Foulkes estimate = -1140.90605970 Ry estimated scf accuracy < 0.00033989 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.7 total cpu time spent up to now is 78.6 secs total energy = -1140.90597259 Ry Harris-Foulkes estimate = -1140.90598299 Ry estimated scf accuracy < 0.00002390 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 2.9 total cpu time spent up to now is 89.6 secs total energy = -1140.90597883 Ry Harris-Foulkes estimate = -1140.90597896 Ry estimated scf accuracy < 0.00000186 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.9 total cpu time spent up to now is 100.6 secs total energy = -1140.90597902 Ry Harris-Foulkes estimate = -1140.90597952 Ry estimated scf accuracy < 0.00000139 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 110.2 secs total energy = -1140.90597923 Ry Harris-Foulkes estimate = -1140.90597925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 2.2 total cpu time spent up to now is 121.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -9.8461 -9.8461 -9.8461 -9.8461 -9.8312 -9.8312 -9.8312 -9.8312 -9.4654 -9.4654 -9.4654 -9.4654 -9.4546 -9.4546 -9.3495 -9.3495 -9.3184 -9.3184 -9.3184 -9.3184 -9.2362 -9.2362 -9.2362 -9.2362 -8.8682 -8.8682 -8.8617 -8.8617 -8.7797 -8.7797 -8.7797 -8.7797 -8.7731 -8.7731 -8.7731 -8.7731 -8.4690 -8.4690 -8.4109 -8.4109 -8.4109 -8.4109 -8.3619 -8.3619 -8.3091 -8.3091 -8.3091 -8.3091 -8.2585 -8.2585 -8.1988 -8.1988 -8.1987 -8.1987 -8.1360 -8.1360 -8.1360 -8.1360 -8.1329 -8.1329 -4.5999 -4.5999 -2.6020 -2.6020 -1.7619 -1.7619 -1.7619 -1.7619 -1.7612 -1.7612 -0.5740 -0.5740 -0.5572 -0.5572 -0.5572 -0.5572 3.0318 3.0318 3.7786 3.7786 4.4100 4.4100 4.4531 4.4531 4.4531 4.4531 6.4010 6.4010 6.4010 6.4010 8.2628 8.2628 8.3310 8.3310 8.3310 8.3310 9.4380 9.4380 9.5378 9.5378 9.5378 9.5378 10.4019 10.4019 10.5262 10.5262 10.5262 10.5262 10.9572 10.9572 11.0510 11.0510 11.0510 11.0510 11.5096 11.5096 11.5096 11.5096 11.6361 11.6361 11.6361 11.6361 11.6383 11.6383 12.1540 12.1540 13.3436 13.3436 13.9972 13.9972 14.0989 14.0989 14.0989 14.0989 16.3604 16.3604 16.4668 16.4668 16.4668 16.4668 16.6466 16.6466 19.3739 19.3739 19.6013 19.6013 19.7421 19.7421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 6970 PWs) bands (ev): -9.8442 -9.8442 -9.8413 -9.8413 -9.8347 -9.8347 -9.8324 -9.8324 -9.4593 -9.4593 -9.4509 -9.4509 -9.4370 -9.4370 -9.3477 -9.3477 -9.3225 -9.3225 -9.3140 -9.3140 -9.2450 -9.2450 -9.2369 -9.2369 -8.8675 -8.8675 -8.8651 -8.8651 -8.7804 -8.7804 -8.7792 -8.7792 -8.7719 -8.7719 -8.7715 -8.7715 -8.4634 -8.4634 -8.4118 -8.4118 -8.4034 -8.4034 -8.3646 -8.3646 -8.3172 -8.3172 -8.3135 -8.3135 -8.2532 -8.2532 -8.2118 -8.2118 -8.2037 -8.2037 -8.1516 -8.1516 -8.1509 -8.1509 -8.1371 -8.1371 -4.4443 -4.4443 -2.6871 -2.6871 -1.9977 -1.9977 -1.6668 -1.6668 -1.6668 -1.6668 -0.7314 -0.7314 -0.7091 -0.7091 -0.7005 -0.7005 3.3471 3.3471 4.1536 4.1536 4.5889 4.5889 4.6162 4.6162 4.8730 4.8730 6.6122 6.6122 6.6147 6.6147 7.8063 7.8063 8.2452 8.2452 8.2657 8.2657 9.1760 9.1760 9.2854 9.2854 9.5582 9.5582 9.6035 9.6035 9.9700 9.9700 10.3781 10.3781 10.4367 10.4367 10.8539 10.8539 10.9331 10.9331 11.1345 11.1345 11.1436 11.1436 11.4960 11.4960 11.5824 11.5824 11.5872 11.5872 13.1985 13.1985 14.0264 14.0264 14.4729 14.4729 14.5984 14.5984 14.6268 14.6268 16.4555 16.4555 16.9616 16.9616 17.0355 17.0355 17.1215 17.1215 18.7722 18.7722 18.9983 18.9983 19.1188 19.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 6985 PWs) bands (ev): -9.8403 -9.8403 -9.8399 -9.8399 -9.8356 -9.8356 -9.8336 -9.8336 -9.4523 -9.4523 -9.4254 -9.4254 -9.3950 -9.3950 -9.3590 -9.3590 -9.3246 -9.3246 -9.2982 -9.2982 -9.2696 -9.2696 -9.2378 -9.2378 -8.8718 -8.8718 -8.8656 -8.8656 -8.7806 -8.7806 -8.7783 -8.7783 -8.7710 -8.7710 -8.7687 -8.7687 -8.4560 -8.4560 -8.4148 -8.4148 -8.3798 -8.3798 -8.3571 -8.3571 -8.3430 -8.3430 -8.3301 -8.3301 -8.2513 -8.2513 -8.2190 -8.2190 -8.2176 -8.2176 -8.1862 -8.1862 -8.1687 -8.1687 -8.1418 -8.1418 -4.0227 -4.0227 -3.1952 -3.1952 -2.0925 -2.0925 -1.4053 -1.4053 -1.4043 -1.4043 -1.0443 -1.0443 -1.0374 -1.0374 -1.0125 -1.0125 3.9050 3.9050 4.6952 4.6952 4.9417 4.9417 4.9605 4.9605 6.0936 6.0936 6.7691 6.7691 6.8059 6.8059 7.1956 7.1956 7.8045 7.8045 8.2422 8.2422 8.2794 8.2794 8.8974 8.8974 9.1092 9.1092 9.2291 9.2291 9.7597 9.7597 9.8555 9.8555 9.9240 9.9240 10.2954 10.2954 10.3805 10.3805 10.9425 10.9425 10.9770 10.9770 11.2415 11.2415 11.5908 11.5908 11.5969 11.5969 14.1549 14.1549 14.5788 14.5788 15.6490 15.6490 15.7851 15.7851 15.8258 15.8258 16.4686 16.4686 17.0449 17.0449 17.1247 17.1247 17.8186 17.8186 18.1704 18.1704 18.8982 18.8982 19.0052 19.0052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 6970 PWs) bands (ev): -9.8442 -9.8442 -9.8413 -9.8413 -9.8347 -9.8347 -9.8324 -9.8324 -9.4593 -9.4593 -9.4509 -9.4509 -9.4370 -9.4370 -9.3477 -9.3477 -9.3225 -9.3225 -9.3140 -9.3140 -9.2450 -9.2450 -9.2369 -9.2369 -8.8675 -8.8675 -8.8651 -8.8651 -8.7804 -8.7804 -8.7792 -8.7792 -8.7719 -8.7719 -8.7715 -8.7715 -8.4634 -8.4634 -8.4118 -8.4118 -8.4034 -8.4034 -8.3646 -8.3646 -8.3172 -8.3172 -8.3135 -8.3135 -8.2532 -8.2532 -8.2118 -8.2118 -8.2037 -8.2037 -8.1516 -8.1516 -8.1509 -8.1509 -8.1371 -8.1371 -4.4443 -4.4443 -2.6871 -2.6871 -1.9977 -1.9977 -1.6668 -1.6668 -1.6668 -1.6668 -0.7314 -0.7314 -0.7091 -0.7091 -0.7005 -0.7005 3.3471 3.3471 4.1536 4.1536 4.5889 4.5889 4.6162 4.6162 4.8730 4.8730 6.6122 6.6122 6.6147 6.6147 7.8063 7.8063 8.2452 8.2452 8.2657 8.2657 9.1760 9.1760 9.2854 9.2854 9.5582 9.5582 9.6035 9.6035 9.9700 9.9700 10.3781 10.3781 10.4367 10.4367 10.8539 10.8539 10.9331 10.9331 11.1345 11.1345 11.1436 11.1436 11.4960 11.4960 11.5824 11.5824 11.5872 11.5872 13.1985 13.1985 14.0264 14.0264 14.4729 14.4729 14.5984 14.5984 14.6268 14.6268 16.4555 16.4555 16.9616 16.9616 17.0355 17.0355 17.1215 17.1215 18.7722 18.7722 18.9983 18.9983 19.1188 19.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 7011 PWs) bands (ev): -9.8422 -9.8422 -9.8418 -9.8418 -9.8349 -9.8349 -9.8329 -9.8329 -9.4495 -9.4495 -9.4493 -9.4493 -9.4352 -9.4352 -9.3468 -9.3468 -9.3232 -9.3232 -9.3144 -9.3144 -9.2433 -9.2433 -9.2411 -9.2411 -8.8674 -8.8674 -8.8661 -8.8661 -8.7817 -8.7817 -8.7780 -8.7780 -8.7712 -8.7712 -8.7711 -8.7711 -8.4604 -8.4604 -8.4101 -8.4101 -8.4051 -8.4051 -8.3675 -8.3675 -8.3195 -8.3195 -8.3108 -8.3108 -8.2518 -8.2518 -8.2158 -8.2158 -8.2067 -8.2067 -8.1587 -8.1587 -8.1523 -8.1523 -8.1412 -8.1412 -4.3899 -4.3899 -2.6612 -2.6612 -1.8586 -1.8586 -1.7940 -1.7940 -1.7935 -1.7935 -1.1083 -1.1083 -0.5658 -0.5658 -0.5565 -0.5565 3.5008 3.5008 4.2519 4.2519 4.7332 4.7332 4.7549 4.7549 4.7928 4.7928 6.6312 6.6312 6.8137 6.8137 7.8066 7.8066 8.1383 8.1383 8.1417 8.1417 9.0968 9.0968 9.3277 9.3277 9.4154 9.4154 9.4962 9.4962 9.7209 9.7209 10.2963 10.2963 10.3207 10.3207 10.7960 10.7960 10.8869 10.8869 10.8896 10.8896 11.2207 11.2207 11.2301 11.2301 11.5264 11.5264 11.6112 11.6112 13.5715 13.5715 14.2798 14.2798 14.5413 14.5413 14.8311 14.8311 14.8865 14.8865 16.6301 16.6301 17.0604 17.0604 17.1284 17.1284 17.2704 17.2704 18.8670 18.8670 18.9635 18.9635 19.0818 19.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 7000 PWs) bands (ev): -9.8402 -9.8402 -9.8388 -9.8388 -9.8354 -9.8354 -9.8347 -9.8347 -9.4399 -9.4399 -9.4250 -9.4250 -9.4052 -9.4052 -9.3526 -9.3526 -9.3281 -9.3281 -9.3044 -9.3044 -9.2615 -9.2615 -9.2412 -9.2412 -8.8712 -8.8712 -8.8662 -8.8662 -8.7823 -8.7823 -8.7761 -8.7761 -8.7703 -8.7703 -8.7692 -8.7692 -8.4518 -8.4518 -8.4129 -8.4129 -8.3929 -8.3929 -8.3713 -8.3713 -8.3298 -8.3298 -8.3155 -8.3155 -8.2486 -8.2486 -8.2310 -8.2310 -8.2194 -8.2194 -8.1831 -8.1831 -8.1689 -8.1689 -8.1487 -8.1487 -4.0436 -4.0436 -2.9330 -2.9330 -2.2168 -2.2168 -1.7143 -1.7143 -1.5787 -1.5787 -1.3402 -1.3402 -0.7153 -0.7153 -0.6945 -0.6945 3.9964 3.9964 4.7390 4.7390 5.0586 5.0586 5.0876 5.0876 5.6222 5.6222 6.9036 6.9036 7.0949 7.0949 7.2091 7.2091 7.9225 7.9225 8.0045 8.0045 8.4644 8.4644 8.8307 8.8307 8.8913 8.8913 9.2936 9.2936 9.4409 9.4409 9.8966 9.8966 9.9704 9.9704 10.2193 10.2193 10.5797 10.5797 10.6795 10.6795 10.8886 10.8886 11.1347 11.1347 11.3502 11.3502 11.5807 11.5807 14.4912 14.4912 14.9395 14.9395 15.4723 15.4723 15.8123 15.8123 15.8686 15.8686 16.7212 16.7212 17.4363 17.4363 17.6286 17.6286 17.8235 17.8235 18.4366 18.4366 18.5942 18.5942 18.7370 18.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 7014 PWs) bands (ev): -9.8409 -9.8409 -9.8379 -9.8379 -9.8369 -9.8369 -9.8324 -9.8324 -9.4373 -9.4373 -9.4150 -9.4150 -9.3830 -9.3830 -9.3648 -9.3648 -9.3307 -9.3307 -9.2876 -9.2876 -9.2815 -9.2815 -9.2402 -9.2402 -8.8735 -8.8735 -8.8655 -8.8655 -8.7827 -8.7827 -8.7740 -8.7740 -8.7712 -8.7712 -8.7685 -8.7685 -8.4521 -8.4521 -8.4141 -8.4141 -8.3781 -8.3781 -8.3691 -8.3691 -8.3394 -8.3394 -8.3243 -8.3243 -8.2546 -8.2546 -8.2304 -8.2304 -8.2151 -8.2151 -8.1981 -8.1981 -8.1767 -8.1767 -8.1504 -8.1504 -3.7581 -3.7581 -3.2512 -3.2512 -2.3871 -2.3871 -1.6421 -1.6421 -1.4422 -1.4422 -1.0450 -1.0450 -1.0141 -1.0141 -0.8745 -0.8745 4.1379 4.1379 4.9429 4.9429 5.0847 5.0847 5.3957 5.3957 6.4879 6.4879 6.8891 6.8891 7.0032 7.0032 7.0884 7.0884 7.1959 7.1959 7.8017 7.8017 8.3387 8.3387 8.7840 8.7840 8.8391 8.8391 9.3478 9.3478 9.4821 9.4821 9.5772 9.5772 10.0364 10.0364 10.2436 10.2436 10.2874 10.2874 10.4397 10.4397 10.7457 10.7457 11.1305 11.1305 11.1443 11.1443 11.6069 11.6069 14.8536 14.8536 15.0412 15.0412 16.2955 16.2955 16.3839 16.3839 16.4936 16.4936 16.6159 16.6159 16.8747 16.8747 17.0963 17.0963 18.0320 18.0320 18.4529 18.4529 19.0689 19.0689 19.2041 19.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6973 PWs) bands (ev): -9.8414 -9.8414 -9.8383 -9.8383 -9.8363 -9.8363 -9.8342 -9.8342 -9.4468 -9.4468 -9.4355 -9.4355 -9.4136 -9.4136 -9.3490 -9.3490 -9.3282 -9.3282 -9.3059 -9.3059 -9.2575 -9.2575 -9.2387 -9.2387 -8.8699 -8.8699 -8.8661 -8.8661 -8.7823 -8.7823 -8.7763 -8.7763 -8.7711 -8.7711 -8.7699 -8.7699 -8.4569 -8.4569 -8.4118 -8.4118 -8.3952 -8.3952 -8.3664 -8.3664 -8.3266 -8.3266 -8.3196 -8.3196 -8.2470 -8.2470 -8.2270 -8.2270 -8.2127 -8.2127 -8.1724 -8.1724 -8.1644 -8.1644 -8.1448 -8.1448 -4.1928 -4.1928 -2.8227 -2.8227 -2.2886 -2.2886 -1.6624 -1.6624 -1.3783 -1.3783 -1.0570 -1.0570 -1.0383 -1.0383 -0.6124 -0.6124 3.7220 3.7220 4.6085 4.6085 4.7658 4.7658 5.1226 5.1226 5.3297 5.3297 6.8572 6.8572 6.9121 6.9121 7.2202 7.2202 8.0051 8.0051 8.3401 8.3401 8.6326 8.6326 9.0164 9.0164 9.1959 9.1959 9.3240 9.3240 9.3488 9.3488 10.2343 10.2343 10.3214 10.3214 10.3690 10.3690 10.5535 10.5535 10.8366 10.8366 11.0827 11.0827 11.1392 11.1392 11.3268 11.3268 11.5870 11.5870 14.0632 14.0632 14.6860 14.6860 15.2128 15.2128 15.3415 15.3415 15.3879 15.3879 16.5648 16.5648 17.4509 17.4509 17.5187 17.5187 17.8310 17.8310 18.2965 18.2965 18.3464 18.3464 18.9373 18.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 6985 PWs) bands (ev): -9.8403 -9.8403 -9.8399 -9.8399 -9.8356 -9.8356 -9.8336 -9.8336 -9.4523 -9.4523 -9.4254 -9.4254 -9.3950 -9.3950 -9.3590 -9.3590 -9.3246 -9.3246 -9.2982 -9.2982 -9.2696 -9.2696 -9.2378 -9.2378 -8.8718 -8.8718 -8.8656 -8.8656 -8.7806 -8.7806 -8.7783 -8.7783 -8.7710 -8.7710 -8.7687 -8.7687 -8.4559 -8.4559 -8.4148 -8.4148 -8.3798 -8.3798 -8.3571 -8.3571 -8.3430 -8.3430 -8.3301 -8.3301 -8.2513 -8.2513 -8.2191 -8.2191 -8.2176 -8.2176 -8.1862 -8.1862 -8.1687 -8.1687 -8.1418 -8.1418 -4.0227 -4.0227 -3.1952 -3.1952 -2.0925 -2.0925 -1.4053 -1.4053 -1.4043 -1.4043 -1.0443 -1.0443 -1.0374 -1.0374 -1.0125 -1.0125 3.9050 3.9050 4.6952 4.6952 4.9417 4.9417 4.9605 4.9605 6.0936 6.0936 6.7691 6.7691 6.8059 6.8059 7.1956 7.1956 7.8045 7.8045 8.2422 8.2422 8.2794 8.2794 8.8974 8.8974 9.1092 9.1092 9.2291 9.2291 9.7597 9.7597 9.8555 9.8555 9.9240 9.9240 10.2954 10.2954 10.3805 10.3805 10.9425 10.9425 10.9770 10.9770 11.2415 11.2415 11.5908 11.5908 11.5969 11.5969 14.1549 14.1549 14.5788 14.5788 15.6490 15.6490 15.7851 15.7851 15.8258 15.8258 16.4686 16.4686 17.0449 17.0449 17.1247 17.1247 17.8186 17.8186 18.1704 18.1704 18.8982 18.8982 19.0052 19.0052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 7000 PWs) bands (ev): -9.8402 -9.8402 -9.8388 -9.8388 -9.8354 -9.8354 -9.8347 -9.8347 -9.4399 -9.4399 -9.4250 -9.4250 -9.4052 -9.4052 -9.3526 -9.3526 -9.3281 -9.3281 -9.3044 -9.3044 -9.2615 -9.2615 -9.2412 -9.2412 -8.8712 -8.8712 -8.8662 -8.8662 -8.7823 -8.7823 -8.7761 -8.7761 -8.7703 -8.7703 -8.7692 -8.7692 -8.4518 -8.4518 -8.4129 -8.4129 -8.3929 -8.3929 -8.3714 -8.3714 -8.3298 -8.3298 -8.3155 -8.3155 -8.2486 -8.2486 -8.2310 -8.2310 -8.2194 -8.2194 -8.1831 -8.1831 -8.1689 -8.1689 -8.1487 -8.1487 -4.0436 -4.0436 -2.9330 -2.9330 -2.2168 -2.2168 -1.7143 -1.7143 -1.5787 -1.5787 -1.3402 -1.3402 -0.7153 -0.7153 -0.6945 -0.6945 3.9964 3.9964 4.7391 4.7391 5.0586 5.0586 5.0876 5.0876 5.6222 5.6222 6.9036 6.9036 7.0949 7.0949 7.2091 7.2091 7.9225 7.9225 8.0045 8.0045 8.4644 8.4644 8.8307 8.8307 8.8913 8.8913 9.2936 9.2936 9.4409 9.4409 9.8966 9.8966 9.9704 9.9704 10.2193 10.2193 10.5797 10.5797 10.6795 10.6795 10.8886 10.8886 11.1347 11.1347 11.3502 11.3502 11.5807 11.5807 14.4912 14.4912 14.9395 14.9395 15.4723 15.4723 15.8123 15.8123 15.8686 15.8686 16.7212 16.7212 17.4363 17.4363 17.6286 17.6286 17.8235 17.8235 18.4366 18.4366 18.5942 18.5942 18.7370 18.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 6999 PWs) bands (ev): -9.8386 -9.8386 -9.8380 -9.8380 -9.8360 -9.8360 -9.8351 -9.8351 -9.4171 -9.4171 -9.4149 -9.4149 -9.3985 -9.3985 -9.3598 -9.3598 -9.3229 -9.3229 -9.3123 -9.3123 -9.2557 -9.2557 -9.2522 -9.2522 -8.8706 -8.8706 -8.8684 -8.8684 -8.7807 -8.7807 -8.7773 -8.7773 -8.7688 -8.7688 -8.7685 -8.7685 -8.4351 -8.4351 -8.4142 -8.4142 -8.4019 -8.4019 -8.3896 -8.3896 -8.3156 -8.3156 -8.3009 -8.3009 -8.2571 -8.2571 -8.2535 -8.2535 -8.2222 -8.2222 -8.1997 -8.1997 -8.1674 -8.1674 -8.1588 -8.1588 -3.7836 -3.7836 -3.0102 -3.0102 -2.0030 -2.0030 -1.8769 -1.8769 -1.8406 -1.8406 -1.8404 -1.8404 -0.5599 -0.5599 -0.5562 -0.5562 4.5891 4.5891 5.0499 5.0499 5.2971 5.2971 5.3039 5.3039 5.5872 5.5872 6.6809 6.6809 7.2862 7.2862 7.8032 7.8032 8.0393 8.0393 8.1248 8.1248 8.1594 8.1594 8.2168 8.2168 8.3328 8.3328 8.9709 8.9709 9.0770 9.0770 9.3323 9.3323 9.8498 9.8498 9.9304 9.9304 10.4553 10.4553 10.5174 10.5174 10.9008 10.9008 10.9142 10.9142 11.5400 11.5400 11.5650 11.5650 15.1147 15.1147 15.3350 15.3350 15.9808 15.9808 16.4640 16.4640 16.4983 16.4983 16.9080 16.9080 17.6891 17.6891 18.0623 18.0623 18.1296 18.1296 18.1786 18.1786 18.6379 18.6379 18.6553 18.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6966 PWs) bands (ev): -9.8396 -9.8396 -9.8382 -9.8382 -9.8360 -9.8360 -9.8334 -9.8334 -9.4168 -9.4168 -9.4040 -9.4040 -9.3821 -9.3821 -9.3712 -9.3712 -9.3316 -9.3316 -9.2991 -9.2991 -9.2713 -9.2713 -9.2462 -9.2462 -8.8730 -8.8730 -8.8669 -8.8669 -8.7818 -8.7818 -8.7747 -8.7747 -8.7693 -8.7693 -8.7684 -8.7684 -8.4403 -8.4403 -8.4107 -8.4107 -8.3949 -8.3949 -8.3886 -8.3886 -8.3221 -8.3221 -8.2998 -8.2998 -8.2675 -8.2675 -8.2505 -8.2505 -8.2155 -8.2155 -8.2090 -8.2090 -8.1744 -8.1744 -8.1604 -8.1604 -3.4254 -3.4254 -3.3049 -3.3049 -2.5141 -2.5141 -1.9170 -1.9170 -1.7407 -1.7407 -1.2691 -1.2691 -0.7134 -0.7134 -0.6879 -0.6879 4.5789 4.5789 5.1021 5.1021 5.3208 5.3208 5.8833 5.8833 6.2067 6.2067 6.2460 6.2460 7.2978 7.2978 7.4563 7.4563 7.6261 7.6261 7.9775 7.9775 8.0454 8.0454 8.2817 8.2817 8.5494 8.5494 9.0399 9.0399 9.0571 9.0571 9.1324 9.1324 10.0889 10.0889 10.1845 10.1845 10.2820 10.2820 10.4170 10.4170 10.5146 10.5146 10.7741 10.7741 11.3029 11.3029 11.5919 11.5919 15.4497 15.4497 15.4998 15.4998 16.3666 16.3666 16.8327 16.8327 16.8892 16.8892 16.9795 16.9795 17.2351 17.2351 17.7523 17.7523 17.9498 17.9498 18.5587 18.5587 19.1450 19.1450 19.2600 19.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 7014 PWs) bands (ev): -9.8409 -9.8409 -9.8379 -9.8379 -9.8369 -9.8369 -9.8324 -9.8324 -9.4373 -9.4373 -9.4150 -9.4150 -9.3830 -9.3830 -9.3648 -9.3648 -9.3307 -9.3307 -9.2876 -9.2876 -9.2815 -9.2815 -9.2402 -9.2402 -8.8735 -8.8735 -8.8655 -8.8655 -8.7827 -8.7827 -8.7740 -8.7740 -8.7712 -8.7712 -8.7685 -8.7685 -8.4521 -8.4521 -8.4141 -8.4141 -8.3781 -8.3781 -8.3691 -8.3691 -8.3394 -8.3394 -8.3243 -8.3243 -8.2546 -8.2546 -8.2304 -8.2304 -8.2151 -8.2151 -8.1982 -8.1982 -8.1766 -8.1766 -8.1504 -8.1504 -3.7581 -3.7581 -3.2512 -3.2512 -2.3871 -2.3871 -1.6421 -1.6421 -1.4422 -1.4422 -1.0450 -1.0450 -1.0141 -1.0141 -0.8745 -0.8745 4.1379 4.1379 4.9429 4.9429 5.0847 5.0847 5.3957 5.3957 6.4879 6.4879 6.8891 6.8891 7.0032 7.0032 7.0884 7.0884 7.1959 7.1959 7.8017 7.8017 8.3387 8.3387 8.7840 8.7840 8.8391 8.8391 9.3478 9.3478 9.4821 9.4821 9.5772 9.5772 10.0364 10.0364 10.2436 10.2436 10.2874 10.2874 10.4397 10.4397 10.7457 10.7457 11.1305 11.1305 11.1443 11.1443 11.6069 11.6069 14.8536 14.8536 15.0412 15.0412 16.2955 16.2955 16.3839 16.3839 16.4936 16.4936 16.6159 16.6159 16.8747 16.8747 17.0963 17.0963 18.0320 18.0320 18.4529 18.4529 19.0689 19.0689 19.2041 19.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 7000 PWs) bands (ev): -9.8402 -9.8402 -9.8388 -9.8388 -9.8354 -9.8354 -9.8347 -9.8347 -9.4399 -9.4399 -9.4250 -9.4250 -9.4052 -9.4052 -9.3526 -9.3526 -9.3281 -9.3281 -9.3044 -9.3044 -9.2615 -9.2615 -9.2412 -9.2412 -8.8712 -8.8712 -8.8662 -8.8662 -8.7823 -8.7823 -8.7761 -8.7761 -8.7703 -8.7703 -8.7692 -8.7692 -8.4518 -8.4518 -8.4129 -8.4129 -8.3929 -8.3929 -8.3713 -8.3713 -8.3298 -8.3298 -8.3155 -8.3155 -8.2486 -8.2486 -8.2310 -8.2310 -8.2194 -8.2194 -8.1831 -8.1831 -8.1689 -8.1689 -8.1487 -8.1487 -4.0436 -4.0436 -2.9330 -2.9330 -2.2168 -2.2168 -1.7143 -1.7143 -1.5787 -1.5787 -1.3402 -1.3402 -0.7153 -0.7153 -0.6945 -0.6945 3.9964 3.9964 4.7390 4.7390 5.0586 5.0586 5.0876 5.0876 5.6222 5.6222 6.9036 6.9036 7.0949 7.0949 7.2091 7.2091 7.9225 7.9225 8.0045 8.0045 8.4644 8.4644 8.8307 8.8307 8.8913 8.8913 9.2936 9.2936 9.4409 9.4409 9.8966 9.8966 9.9704 9.9704 10.2193 10.2193 10.5797 10.5797 10.6795 10.6795 10.8886 10.8886 11.1347 11.1347 11.3502 11.3502 11.5807 11.5807 14.4912 14.4912 14.9395 14.9395 15.4723 15.4723 15.8123 15.8123 15.8686 15.8686 16.7212 16.7212 17.4363 17.4363 17.6286 17.6286 17.8235 17.8235 18.4366 18.4366 18.5942 18.5942 18.7370 18.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6973 PWs) bands (ev): -9.8414 -9.8414 -9.8383 -9.8383 -9.8363 -9.8363 -9.8342 -9.8342 -9.4468 -9.4468 -9.4355 -9.4355 -9.4136 -9.4136 -9.3490 -9.3490 -9.3282 -9.3282 -9.3059 -9.3059 -9.2576 -9.2576 -9.2387 -9.2387 -8.8699 -8.8699 -8.8661 -8.8661 -8.7823 -8.7823 -8.7763 -8.7763 -8.7711 -8.7711 -8.7699 -8.7699 -8.4568 -8.4568 -8.4118 -8.4118 -8.3952 -8.3952 -8.3664 -8.3664 -8.3266 -8.3266 -8.3196 -8.3196 -8.2470 -8.2470 -8.2270 -8.2270 -8.2127 -8.2127 -8.1724 -8.1724 -8.1644 -8.1644 -8.1448 -8.1448 -4.1928 -4.1928 -2.8227 -2.8227 -2.2886 -2.2886 -1.6624 -1.6624 -1.3783 -1.3783 -1.0570 -1.0570 -1.0383 -1.0383 -0.6124 -0.6124 3.7220 3.7220 4.6085 4.6085 4.7658 4.7658 5.1226 5.1226 5.3297 5.3297 6.8572 6.8572 6.9121 6.9121 7.2202 7.2202 8.0051 8.0051 8.3401 8.3401 8.6326 8.6326 9.0164 9.0164 9.1959 9.1959 9.3240 9.3240 9.3488 9.3488 10.2343 10.2343 10.3214 10.3214 10.3690 10.3690 10.5535 10.5535 10.8366 10.8366 11.0827 11.0827 11.1392 11.1392 11.3268 11.3268 11.5870 11.5870 14.0632 14.0632 14.6860 14.6860 15.2128 15.2128 15.3415 15.3415 15.3879 15.3879 16.5648 16.5648 17.4509 17.4509 17.5187 17.5187 17.8310 17.8310 18.2965 18.2965 18.3464 18.3464 18.9373 18.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 6986 PWs) bands (ev): -9.8400 -9.8400 -9.8384 -9.8384 -9.8362 -9.8362 -9.8330 -9.8330 -9.4227 -9.4227 -9.4095 -9.4095 -9.3868 -9.3868 -9.3640 -9.3640 -9.3339 -9.3339 -9.2935 -9.2935 -9.2755 -9.2755 -9.2433 -9.2433 -8.8735 -8.8735 -8.8661 -8.8661 -8.7827 -8.7827 -8.7737 -8.7737 -8.7700 -8.7700 -8.7687 -8.7687 -8.4465 -8.4465 -8.4122 -8.4122 -8.3899 -8.3899 -8.3778 -8.3778 -8.3349 -8.3349 -8.3042 -8.3042 -8.2620 -8.2620 -8.2399 -8.2399 -8.2198 -8.2198 -8.2001 -8.2001 -8.1768 -8.1768 -8.1576 -8.1576 -3.6499 -3.6499 -3.1110 -3.1110 -2.4984 -2.4984 -2.1264 -2.1264 -1.2688 -1.2688 -1.1864 -1.1864 -0.9148 -0.9148 -0.7546 -0.7546 4.3908 4.3908 4.8387 4.8387 5.5448 5.5448 5.6950 5.6950 5.9909 5.9909 6.6865 6.6865 7.2376 7.2376 7.3810 7.3810 7.5088 7.5088 7.6452 7.6452 8.0082 8.0082 8.4130 8.4130 8.9893 8.9893 9.0822 9.0822 9.3626 9.3626 9.5019 9.5019 9.9588 9.9588 10.1337 10.1337 10.3618 10.3618 10.4492 10.4492 10.5070 10.5070 10.8268 10.8268 11.3210 11.3210 11.4384 11.4384 15.2549 15.2549 15.4344 15.4344 16.3186 16.3186 16.5588 16.5588 16.6515 16.6515 16.8077 16.8077 17.2593 17.2593 17.5455 17.5455 18.1458 18.1458 18.5257 18.5257 19.0611 19.0611 19.1414 19.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 7014 PWs) bands (ev): -9.8409 -9.8409 -9.8379 -9.8379 -9.8369 -9.8369 -9.8324 -9.8324 -9.4373 -9.4373 -9.4150 -9.4150 -9.3830 -9.3830 -9.3648 -9.3648 -9.3307 -9.3307 -9.2876 -9.2876 -9.2815 -9.2815 -9.2402 -9.2402 -8.8735 -8.8735 -8.8655 -8.8655 -8.7827 -8.7827 -8.7740 -8.7740 -8.7712 -8.7712 -8.7685 -8.7685 -8.4521 -8.4521 -8.4141 -8.4141 -8.3781 -8.3781 -8.3691 -8.3691 -8.3394 -8.3394 -8.3243 -8.3243 -8.2546 -8.2546 -8.2304 -8.2304 -8.2151 -8.2151 -8.1982 -8.1982 -8.1766 -8.1766 -8.1504 -8.1504 -3.7581 -3.7581 -3.2512 -3.2512 -2.3871 -2.3871 -1.6421 -1.6421 -1.4422 -1.4422 -1.0450 -1.0450 -1.0141 -1.0141 -0.8745 -0.8745 4.1379 4.1379 4.9429 4.9429 5.0847 5.0847 5.3957 5.3957 6.4879 6.4879 6.8891 6.8891 7.0032 7.0032 7.0884 7.0884 7.1959 7.1959 7.8017 7.8017 8.3387 8.3387 8.7840 8.7840 8.8391 8.8391 9.3478 9.3478 9.4821 9.4821 9.5772 9.5772 10.0364 10.0364 10.2436 10.2436 10.2874 10.2874 10.4397 10.4397 10.7457 10.7457 11.1305 11.1305 11.1443 11.1443 11.6069 11.6069 14.8536 14.8536 15.0412 15.0412 16.2955 16.2955 16.3839 16.3839 16.4936 16.4936 16.6159 16.6159 16.8747 16.8747 17.0963 17.0963 18.0320 18.0320 18.4529 18.4529 19.0689 19.0689 19.2041 19.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 6986 PWs) bands (ev): -9.8400 -9.8400 -9.8384 -9.8384 -9.8362 -9.8362 -9.8330 -9.8330 -9.4226 -9.4226 -9.4095 -9.4095 -9.3868 -9.3868 -9.3641 -9.3641 -9.3339 -9.3339 -9.2935 -9.2935 -9.2755 -9.2755 -9.2433 -9.2433 -8.8735 -8.8735 -8.8661 -8.8661 -8.7827 -8.7827 -8.7737 -8.7737 -8.7700 -8.7700 -8.7687 -8.7687 -8.4465 -8.4465 -8.4122 -8.4122 -8.3899 -8.3899 -8.3778 -8.3778 -8.3349 -8.3349 -8.3042 -8.3042 -8.2620 -8.2620 -8.2399 -8.2399 -8.2198 -8.2198 -8.2001 -8.2001 -8.1768 -8.1768 -8.1576 -8.1576 -3.6499 -3.6499 -3.1110 -3.1110 -2.4984 -2.4984 -2.1264 -2.1264 -1.2688 -1.2688 -1.1864 -1.1864 -0.9148 -0.9148 -0.7546 -0.7546 4.3908 4.3908 4.8387 4.8387 5.5448 5.5448 5.6950 5.6950 5.9908 5.9908 6.6865 6.6865 7.2376 7.2376 7.3810 7.3810 7.5088 7.5088 7.6452 7.6452 8.0082 8.0082 8.4130 8.4130 8.9893 8.9893 9.0822 9.0822 9.3626 9.3626 9.5019 9.5019 9.9588 9.9588 10.1337 10.1337 10.3618 10.3618 10.4492 10.4492 10.5070 10.5070 10.8268 10.8268 11.3210 11.3210 11.4384 11.4384 15.2549 15.2549 15.4344 15.4344 16.3186 16.3186 16.5588 16.5588 16.6515 16.6515 16.8077 16.8077 17.2593 17.2593 17.5455 17.5455 18.1458 18.1458 18.5257 18.5257 19.0611 19.0611 19.1414 19.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 6966 PWs) bands (ev): -9.8396 -9.8396 -9.8382 -9.8382 -9.8360 -9.8360 -9.8334 -9.8334 -9.4168 -9.4168 -9.4040 -9.4040 -9.3821 -9.3821 -9.3712 -9.3712 -9.3316 -9.3316 -9.2991 -9.2991 -9.2713 -9.2713 -9.2462 -9.2462 -8.8730 -8.8730 -8.8669 -8.8669 -8.7818 -8.7818 -8.7747 -8.7747 -8.7693 -8.7693 -8.7684 -8.7684 -8.4403 -8.4403 -8.4107 -8.4107 -8.3949 -8.3949 -8.3886 -8.3886 -8.3221 -8.3221 -8.2998 -8.2998 -8.2675 -8.2675 -8.2505 -8.2505 -8.2155 -8.2155 -8.2090 -8.2090 -8.1744 -8.1744 -8.1604 -8.1604 -3.4254 -3.4254 -3.3049 -3.3049 -2.5141 -2.5141 -1.9170 -1.9170 -1.7407 -1.7407 -1.2691 -1.2691 -0.7134 -0.7134 -0.6879 -0.6879 4.5789 4.5789 5.1021 5.1021 5.3209 5.3209 5.8833 5.8833 6.2067 6.2067 6.2460 6.2460 7.2978 7.2978 7.4563 7.4563 7.6261 7.6261 7.9775 7.9775 8.0454 8.0454 8.2817 8.2817 8.5494 8.5494 9.0399 9.0399 9.0571 9.0571 9.1324 9.1324 10.0889 10.0889 10.1845 10.1845 10.2820 10.2820 10.4170 10.4170 10.5146 10.5146 10.7741 10.7741 11.3029 11.3029 11.5919 11.5919 15.4497 15.4497 15.4998 15.4998 16.3666 16.3666 16.8327 16.8327 16.8892 16.8892 16.9795 16.9795 17.2351 17.2351 17.7523 17.7523 17.9498 17.9498 18.5587 18.5587 19.1450 19.1450 19.2599 19.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9100 ev ! total energy = -1140.90597924 Ry Harris-Foulkes estimate = -1140.90597924 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -280.83136991 Ry hartree contribution = 242.06098375 Ry xc contribution = -335.61224788 Ry ewald contribution = -766.52334519 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sn3N4.save init_run : 4.08s CPU 4.17s WALL ( 1 calls) electrons : 114.88s CPU 115.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 3.55s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.60s CPU 100.52s WALL ( 10 calls) sum_band : 14.13s CPU 14.28s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.05s CPU 1.08s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 399 calls) cegterg : 96.56s CPU 97.41s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.65s WALL ( 190 calls) addusdens : 0.50s CPU 0.52s WALL ( 10 calls) Called by *egterg: h_psi : 59.00s CPU 59.56s WALL ( 747 calls) s_psi : 6.60s CPU 6.56s WALL ( 747 calls) g_psi : 0.09s CPU 0.11s WALL ( 538 calls) cdiaghg : 22.58s CPU 22.94s WALL ( 728 calls) cegterg:over : 4.03s CPU 4.03s WALL ( 538 calls) cegterg:upda : 3.04s CPU 2.96s WALL ( 538 calls) cegterg:last : 1.32s CPU 1.32s WALL ( 190 calls) cdiaghg:chol : 1.40s CPU 1.45s WALL ( 728 calls) cdiaghg:inve : 1.09s CPU 1.10s WALL ( 728 calls) cdiaghg:para : 1.90s CPU 1.98s WALL ( 1456 calls) Called by h_psi: h_psi:vloc : 47.52s CPU 48.13s WALL ( 747 calls) h_psi:vnl : 11.34s CPU 11.25s WALL ( 747 calls) add_vuspsi : 5.94s CPU 5.97s WALL ( 747 calls) General routines calbec : 7.30s CPU 7.26s WALL ( 937 calls) fft : 0.12s CPU 0.15s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 53.10s CPU 53.95s WALL ( 352052 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 17.29s CPU 17.60s WALL ( 352461 calls) PWSCF : 2m 3.40s CPU 2m 6.49s WALL This run was terminated on: 20:56:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=