Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 195 150 41 8035 5402 771 Max 196 151 42 8038 5416 773 Sum 7035 5403 1485 289315 194709 27805 bravais-lattice index = 14 lattice parameter (alat) = 19.2636 a.u. unit-cell volume = 4332.8812 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 19.263629 celldm(2)= 1.000000 celldm(3)= 0.636461 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.305046 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.305046 0.952338 0.000000 ) a(3) = ( 0.000000 0.000000 0.636461 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.320313 -0.000000 ) b(2) = ( 0.000000 1.050048 -0.000000 ) b(3) = ( 0.000000 0.000000 1.571189 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sn 14.00 118.71000 Sn( 1.00) P 5.00 30.97380 P( 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 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.3474768 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4761688 ) ( 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 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.3474768 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4761688 ) ( 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3927972), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7855945), wk = 0.0277778 k( 4) = ( 0.0000000 0.3500160 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3500160 0.3927972), wk = 0.1111111 k( 6) = ( 0.0000000 0.3500160 -0.7855945), wk = 0.0555556 k( 7) = ( 0.3333333 0.1067711 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.1067711 0.3927972), wk = 0.1111111 k( 9) = ( 0.3333333 0.1067711 -0.7855945), wk = 0.0555556 k( 10) = ( 0.3333333 0.4567870 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4567870 0.3927972), wk = 0.1111111 k( 12) = ( 0.3333333 0.4567870 -0.7855945), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2432449 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2432449 0.3927972), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2432449 -0.7855945), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 289315 G-vectors FFT dimensions: ( 100, 100, 64) Smooth grid: 194709 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.08 Mb ( 1364, 196) NL pseudopotentials 7.78 Mb ( 682, 748) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.06 Mb ( 8037) G-vector shells 0.03 Mb ( 4032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.32 Mb ( 1364, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 4.47 Mb ( 748, 2, 196) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 163.99737, renormalised to 164.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 1.6 total cpu time spent up to now is 91.9 secs total energy = -977.64893806 Ry Harris-Foulkes estimate = -978.37198142 Ry estimated scf accuracy < 1.04329986 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 4.8 total cpu time spent up to now is 140.5 secs total energy = -977.82418556 Ry Harris-Foulkes estimate = -978.19528961 Ry estimated scf accuracy < 0.68549008 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 180.7 secs total energy = -977.99354066 Ry Harris-Foulkes estimate = -978.01920966 Ry estimated scf accuracy < 0.05340283 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 5.3 total cpu time spent up to now is 223.6 secs total energy = -978.00489233 Ry Harris-Foulkes estimate = -978.00860393 Ry estimated scf accuracy < 0.00723832 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 6.0 total cpu time spent up to now is 273.8 secs total energy = -978.00677071 Ry Harris-Foulkes estimate = -978.00751062 Ry estimated scf accuracy < 0.00154188 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-07, avg # of iterations = 6.1 total cpu time spent up to now is 318.0 secs total energy = -978.00711208 Ry Harris-Foulkes estimate = -978.00711913 Ry estimated scf accuracy < 0.00002316 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 363.2 secs total energy = -978.00712217 Ry Harris-Foulkes estimate = -978.00712563 Ry estimated scf accuracy < 0.00000746 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 399.0 secs total energy = -978.00712381 Ry Harris-Foulkes estimate = -978.00712422 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 435.4 secs total energy = -978.00712405 Ry Harris-Foulkes estimate = -978.00712406 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 476.5 secs total energy = -978.00712407 Ry Harris-Foulkes estimate = -978.00712407 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-12, avg # of iterations = 2.0 total cpu time spent up to now is 513.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24361 PWs) bands (ev): -19.7385 -19.7385 -19.7385 -19.7385 -19.6831 -19.6831 -19.6830 -19.6830 -18.7543 -18.7543 -18.7542 -18.7542 -18.6885 -18.6885 -18.6883 -18.6883 -18.6073 -18.6073 -18.6073 -18.6073 -17.4165 -17.4165 -17.4015 -17.4015 -14.9586 -14.9586 -14.9569 -14.9569 -14.9295 -14.9295 -14.9171 -14.9171 -14.9136 -14.9136 -14.8843 -14.8843 -12.7694 -12.7694 -12.6860 -12.6860 -11.9537 -11.9537 -11.9114 -11.9114 -11.9077 -11.9077 -11.8178 -11.8178 -11.6842 -11.6842 -11.6234 -11.6234 -11.2919 -11.2919 -11.1897 -11.1897 -8.7184 -8.7184 -8.6280 -8.6280 -5.5350 -5.5350 -5.4873 -5.4873 -5.4720 -5.4720 -5.4020 -5.4020 -5.3665 -5.3665 -5.3450 -5.3450 -4.7265 -4.7265 -4.5399 -4.5399 -2.7539 -2.7539 -2.6144 -2.6144 -2.5674 -2.5674 -2.5132 -2.5132 -2.4379 -2.4379 -2.3554 -2.3554 -2.2849 -2.2849 -2.2584 -2.2584 -2.1336 -2.1336 -2.0411 -2.0411 -1.9327 -1.9327 -1.8444 -1.8444 -1.8279 -1.8279 -1.7282 -1.7282 -1.5437 -1.5437 -1.4725 -1.4725 -1.3146 -1.3146 -1.2230 -1.2230 -1.1691 -1.1691 -1.0982 -1.0982 -1.0246 -1.0246 -0.9969 -0.9969 -0.2570 -0.2570 -0.1962 -0.1962 -0.1632 -0.1632 -0.0843 -0.0843 0.0525 0.0525 0.0803 0.0803 0.2200 0.2200 0.2702 0.2702 0.4245 0.4245 0.6113 0.6113 0.6208 0.6208 0.6644 0.6644 0.6974 0.6974 0.7137 0.7137 0.7657 0.7657 0.8095 0.8095 0.8283 0.8283 0.8695 0.8695 1.0591 1.0591 1.0644 1.0644 1.1657 1.1657 1.2580 1.2580 4.2714 4.2714 4.4711 4.4711 4.5509 4.5509 5.1685 5.1685 5.3682 5.3682 5.5072 5.5072 5.5479 5.5479 5.7322 5.7322 5.7847 5.7847 5.8735 5.8735 7.5295 7.5295 7.8345 7.8345 7.9291 7.9291 8.4054 8.4054 8.4162 8.4162 8.6214 8.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3928 ( 24321 PWs) bands (ev): -19.7385 -19.7385 -19.7384 -19.7384 -19.6831 -19.6831 -19.6830 -19.6830 -18.7542 -18.7542 -18.7541 -18.7541 -18.6884 -18.6884 -18.6883 -18.6883 -18.6073 -18.6073 -18.6073 -18.6073 -17.4150 -17.4150 -17.4003 -17.4003 -14.9591 -14.9591 -14.9553 -14.9553 -14.9293 -14.9293 -14.9207 -14.9207 -14.9142 -14.9142 -14.8874 -14.8874 -12.7263 -12.7263 -12.6654 -12.6654 -11.9865 -11.9865 -11.9390 -11.9390 -11.9376 -11.9376 -11.8326 -11.8326 -11.6866 -11.6866 -11.6244 -11.6244 -11.2669 -11.2669 -11.1912 -11.1912 -8.7149 -8.7149 -8.6221 -8.6221 -5.5306 -5.5306 -5.4959 -5.4959 -5.4716 -5.4716 -5.4091 -5.4091 -5.3751 -5.3751 -5.3431 -5.3431 -4.7124 -4.7124 -4.5886 -4.5886 -2.7374 -2.7374 -2.5806 -2.5806 -2.5518 -2.5518 -2.5355 -2.5355 -2.4232 -2.4232 -2.3902 -2.3902 -2.3393 -2.3393 -2.2639 -2.2639 -2.2147 -2.2147 -2.0371 -2.0371 -1.8366 -1.8366 -1.7859 -1.7859 -1.6917 -1.6917 -1.6346 -1.6346 -1.4907 -1.4907 -1.3892 -1.3892 -1.3009 -1.3009 -1.2419 -1.2419 -1.1556 -1.1556 -1.0997 -1.0997 -1.0450 -1.0450 -1.0196 -1.0196 -0.2033 -0.2033 -0.1936 -0.1936 -0.1581 -0.1581 -0.1481 -0.1481 -0.0861 -0.0861 0.1342 0.1342 0.2268 0.2268 0.3001 0.3001 0.4355 0.4355 0.4774 0.4774 0.6515 0.6515 0.6568 0.6568 0.6886 0.6886 0.7219 0.7219 0.7491 0.7491 0.7960 0.7960 0.8214 0.8214 0.8309 0.8309 1.0249 1.0249 1.0871 1.0871 1.1929 1.1929 1.2256 1.2256 4.2622 4.2622 4.5010 4.5010 4.7126 4.7126 5.1254 5.1254 5.3372 5.3372 5.5245 5.5245 5.5680 5.5680 5.6851 5.6851 5.7519 5.7519 5.8487 5.8487 7.4941 7.4941 7.7328 7.7328 7.8562 7.8562 7.9988 7.9988 8.3135 8.3135 8.5378 8.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7856 ( 24332 PWs) bands (ev): -19.7384 -19.7384 -19.7383 -19.7383 -19.6830 -19.6830 -19.6830 -19.6830 -18.7542 -18.7542 -18.7540 -18.7540 -18.6883 -18.6883 -18.6882 -18.6882 -18.6073 -18.6073 -18.6072 -18.6072 -17.4136 -17.4136 -17.3992 -17.3992 -14.9591 -14.9591 -14.9540 -14.9540 -14.9290 -14.9290 -14.9247 -14.9247 -14.9141 -14.9141 -14.8905 -14.8905 -12.6694 -12.6694 -12.6492 -12.6492 -12.0562 -12.0562 -11.9801 -11.9801 -11.9179 -11.9179 -11.8535 -11.8535 -11.6890 -11.6890 -11.6254 -11.6254 -11.2405 -11.2405 -11.1963 -11.1963 -8.7116 -8.7116 -8.6162 -8.6162 -5.5261 -5.5261 -5.5026 -5.5026 -5.4713 -5.4713 -5.4160 -5.4160 -5.3839 -5.3839 -5.3410 -5.3410 -4.6940 -4.6940 -4.6424 -4.6424 -2.7240 -2.7240 -2.5847 -2.5847 -2.5181 -2.5181 -2.5034 -2.5034 -2.4255 -2.4255 -2.3987 -2.3987 -2.3726 -2.3726 -2.3276 -2.3276 -2.2911 -2.2911 -2.0321 -2.0321 -1.7923 -1.7923 -1.7220 -1.7220 -1.5025 -1.5025 -1.4387 -1.4387 -1.4384 -1.4384 -1.3315 -1.3315 -1.2914 -1.2914 -1.2483 -1.2483 -1.1853 -1.1853 -1.1313 -1.1313 -1.0547 -1.0547 -1.0129 -1.0129 -0.2778 -0.2778 -0.1888 -0.1888 -0.1529 -0.1529 -0.1393 -0.1393 -0.0625 -0.0625 -0.0220 -0.0220 0.0948 0.0948 0.2905 0.2905 0.5036 0.5036 0.5485 0.5485 0.6349 0.6349 0.6861 0.6861 0.6907 0.6907 0.7122 0.7122 0.7238 0.7238 0.7655 0.7655 0.7831 0.7831 0.8321 0.8321 0.9898 0.9898 1.1102 1.1102 1.1834 1.1834 1.2281 1.2281 4.2305 4.2305 4.5301 4.5301 4.9695 4.9695 4.9985 4.9985 5.3003 5.3003 5.5292 5.5292 5.6001 5.6001 5.6419 5.6419 5.7180 5.7180 5.8246 5.8246 7.3011 7.3011 7.5165 7.5165 7.7085 7.7085 8.1727 8.1728 8.4069 8.4069 8.4612 8.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3500-0.0000 ( 24345 PWs) bands (ev): -19.7385 -19.7385 -19.7385 -19.7385 -19.6831 -19.6831 -19.6831 -19.6831 -18.7542 -18.7542 -18.7542 -18.7542 -18.6885 -18.6885 -18.6884 -18.6884 -18.6073 -18.6073 -18.6073 -18.6073 -17.4127 -17.4127 -17.4052 -17.4052 -14.9545 -14.9545 -14.9471 -14.9471 -14.9418 -14.9418 -14.9255 -14.9255 -14.9025 -14.9025 -14.8892 -14.8892 -12.7486 -12.7486 -12.7069 -12.7069 -11.9340 -11.9340 -11.9161 -11.9161 -11.8946 -11.8946 -11.8468 -11.8468 -11.6721 -11.6721 -11.6422 -11.6422 -11.2618 -11.2618 -11.2115 -11.2115 -8.6967 -8.6967 -8.6515 -8.6515 -5.5213 -5.5213 -5.4974 -5.4974 -5.4492 -5.4492 -5.4149 -5.4149 -5.3648 -5.3648 -5.3533 -5.3533 -4.6918 -4.6918 -4.5999 -4.5999 -2.7231 -2.7231 -2.6424 -2.6424 -2.6290 -2.6290 -2.5978 -2.5978 -2.3236 -2.3236 -2.3137 -2.3137 -2.2369 -2.2369 -2.2231 -2.2231 -2.1588 -2.1588 -2.0943 -2.0943 -1.8999 -1.8999 -1.8777 -1.8777 -1.7474 -1.7474 -1.6646 -1.6646 -1.5925 -1.5925 -1.5278 -1.5278 -1.2773 -1.2773 -1.2496 -1.2496 -1.1477 -1.1477 -1.0933 -1.0933 -1.0226 -1.0226 -1.0006 -1.0006 -0.2038 -0.2038 -0.1998 -0.1998 -0.1696 -0.1696 -0.0913 -0.0913 0.0370 0.0370 0.0930 0.0930 0.2280 0.2280 0.2860 0.2860 0.4520 0.4520 0.5711 0.5711 0.5861 0.5861 0.6180 0.6180 0.6587 0.6587 0.6830 0.6830 0.7296 0.7296 0.7980 0.7980 0.8244 0.8244 0.8305 0.8305 1.0767 1.0767 1.0838 1.0838 1.1732 1.1732 1.2244 1.2244 4.3767 4.3767 4.4672 4.4672 4.7091 4.7091 5.0172 5.0172 5.4586 5.4586 5.5346 5.5346 5.5985 5.5985 5.7102 5.7102 5.7518 5.7518 5.8313 5.8313 7.7407 7.7407 7.9260 7.9260 8.0232 8.0232 8.2753 8.2753 8.3120 8.3120 8.3924 8.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3500 0.3928 ( 24336 PWs) bands (ev): -19.7384 -19.7384 -19.7384 -19.7384 -19.6831 -19.6831 -19.6830 -19.6830 -18.7542 -18.7542 -18.7541 -18.7541 -18.6884 -18.6884 -18.6883 -18.6883 -18.6073 -18.6073 -18.6073 -18.6073 -17.4114 -17.4114 -17.4040 -17.4040 -14.9549 -14.9549 -14.9462 -14.9462 -14.9422 -14.9422 -14.9250 -14.9250 -14.9057 -14.9057 -14.8923 -14.8923 -12.7114 -12.7114 -12.6809 -12.6809 -11.9801 -11.9801 -11.9637 -11.9637 -11.8983 -11.8983 -11.8531 -11.8531 -11.6728 -11.6728 -11.6420 -11.6420 -11.2450 -11.2450 -11.2075 -11.2075 -8.6936 -8.6936 -8.6473 -8.6473 -5.5227 -5.5227 -5.5051 -5.5051 -5.4537 -5.4537 -5.4226 -5.4226 -5.3693 -5.3693 -5.3530 -5.3530 -4.6855 -4.6855 -4.6250 -4.6250 -2.7174 -2.7174 -2.6453 -2.6453 -2.5831 -2.5831 -2.5613 -2.5613 -2.3505 -2.3505 -2.3365 -2.3365 -2.2642 -2.2642 -2.2449 -2.2449 -2.2161 -2.2161 -2.0980 -2.0980 -1.7981 -1.7981 -1.7559 -1.7559 -1.7072 -1.7072 -1.6101 -1.6101 -1.5639 -1.5639 -1.4601 -1.4601 -1.2706 -1.2706 -1.2200 -1.2200 -1.1341 -1.1341 -1.1143 -1.1143 -1.0293 -1.0293 -0.9960 -0.9960 -0.2265 -0.2265 -0.2132 -0.2132 -0.1366 -0.1366 -0.0959 -0.0959 -0.0873 -0.0873 0.0870 0.0870 0.1741 0.1741 0.2865 0.2865 0.4423 0.4423 0.5095 0.5095 0.5910 0.5910 0.6300 0.6300 0.6863 0.6863 0.7178 0.7178 0.7551 0.7551 0.7832 0.7832 0.8060 0.8060 0.8282 0.8282 1.0527 1.0527 1.0818 1.0818 1.1906 1.1906 1.2116 1.2116 4.3591 4.3591 4.4779 4.4779 4.8158 4.8158 5.0160 5.0160 5.4249 5.4249 5.5346 5.5346 5.5782 5.5782 5.6788 5.6788 5.7386 5.7386 5.8208 5.8208 7.6239 7.6239 7.7922 7.7922 7.9882 7.9882 8.0639 8.0639 8.2987 8.2987 8.4409 8.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3500-0.7856 ( 24322 PWs) bands (ev): -19.7384 -19.7384 -19.7383 -19.7383 -19.6830 -19.6830 -19.6830 -19.6830 -18.7541 -18.7541 -18.7540 -18.7540 -18.6883 -18.6883 -18.6882 -18.6882 -18.6073 -18.6073 -18.6073 -18.6073 -17.4100 -17.4100 -17.4028 -17.4028 -14.9553 -14.9553 -14.9457 -14.9457 -14.9424 -14.9424 -14.9245 -14.9245 -14.9086 -14.9086 -14.8953 -14.8953 -12.6651 -12.6651 -12.6550 -12.6550 -12.0432 -12.0432 -12.0091 -12.0091 -11.8907 -11.8907 -11.8625 -11.8625 -11.6736 -11.6736 -11.6419 -11.6419 -11.2279 -11.2279 -11.2060 -11.2060 -8.6907 -8.6907 -8.6431 -8.6431 -5.5242 -5.5242 -5.5127 -5.5127 -5.4574 -5.4574 -5.4306 -5.4306 -5.3739 -5.3739 -5.3529 -5.3529 -4.6766 -4.6766 -4.6522 -4.6522 -2.7107 -2.7107 -2.6492 -2.6492 -2.5100 -2.5100 -2.4953 -2.4953 -2.3811 -2.3811 -2.3745 -2.3745 -2.3012 -2.3012 -2.2920 -2.2920 -2.2710 -2.2710 -2.1027 -2.1027 -1.7602 -1.7602 -1.7127 -1.7127 -1.6087 -1.6087 -1.5655 -1.5655 -1.4007 -1.4007 -1.3472 -1.3472 -1.2480 -1.2480 -1.1984 -1.1984 -1.1508 -1.1508 -1.1272 -1.1272 -1.0341 -1.0341 -1.0033 -1.0033 -0.2446 -0.2446 -0.2248 -0.2248 -0.2110 -0.2110 -0.1419 -0.1419 -0.0944 -0.0944 -0.0798 -0.0798 0.1748 0.1748 0.2748 0.2748 0.4830 0.4830 0.5124 0.5124 0.6281 0.6281 0.6702 0.6702 0.6801 0.6801 0.7095 0.7095 0.7458 0.7458 0.7739 0.7739 0.8049 0.8049 0.8234 0.8234 1.0304 1.0304 1.0955 1.0955 1.1823 1.1823 1.2049 1.2049 4.3392 4.3392 4.4901 4.4901 4.9657 4.9657 4.9812 4.9812 5.3847 5.3847 5.5172 5.5172 5.5530 5.5530 5.6411 5.6411 5.7361 5.7361 5.8059 5.8059 7.4025 7.4025 7.5071 7.5071 7.8870 7.8870 8.1823 8.1823 8.4370 8.4370 8.6913 8.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1068-0.0000 ( 24345 PWs) bands (ev): -19.7385 -19.7385 -19.7385 -19.7385 -19.6831 -19.6831 -19.6831 -19.6831 -18.7542 -18.7542 -18.7542 -18.7542 -18.6885 -18.6885 -18.6884 -18.6884 -18.6073 -18.6073 -18.6073 -18.6073 -17.4127 -17.4127 -17.4052 -17.4052 -14.9545 -14.9545 -14.9471 -14.9471 -14.9418 -14.9418 -14.9255 -14.9255 -14.9025 -14.9025 -14.8892 -14.8892 -12.7486 -12.7486 -12.7069 -12.7069 -11.9340 -11.9340 -11.9161 -11.9161 -11.8946 -11.8946 -11.8468 -11.8468 -11.6721 -11.6721 -11.6422 -11.6422 -11.2618 -11.2618 -11.2115 -11.2115 -8.6967 -8.6967 -8.6515 -8.6515 -5.5213 -5.5213 -5.4974 -5.4974 -5.4492 -5.4492 -5.4149 -5.4149 -5.3648 -5.3648 -5.3533 -5.3533 -4.6918 -4.6918 -4.5999 -4.5999 -2.7231 -2.7231 -2.6424 -2.6424 -2.6290 -2.6290 -2.5978 -2.5978 -2.3236 -2.3236 -2.3137 -2.3137 -2.2369 -2.2369 -2.2231 -2.2231 -2.1588 -2.1588 -2.0943 -2.0943 -1.8999 -1.8999 -1.8777 -1.8777 -1.7474 -1.7474 -1.6646 -1.6646 -1.5925 -1.5925 -1.5278 -1.5278 -1.2773 -1.2773 -1.2496 -1.2496 -1.1477 -1.1477 -1.0933 -1.0933 -1.0226 -1.0226 -1.0006 -1.0006 -0.2038 -0.2038 -0.1998 -0.1998 -0.1696 -0.1696 -0.0913 -0.0913 0.0370 0.0370 0.0930 0.0930 0.2280 0.2280 0.2860 0.2860 0.4520 0.4520 0.5711 0.5711 0.5861 0.5861 0.6180 0.6180 0.6587 0.6587 0.6830 0.6830 0.7296 0.7296 0.7980 0.7980 0.8244 0.8244 0.8305 0.8305 1.0767 1.0767 1.0838 1.0838 1.1732 1.1732 1.2244 1.2244 4.3767 4.3767 4.4672 4.4672 4.7091 4.7091 5.0172 5.0172 5.4586 5.4586 5.5346 5.5346 5.5985 5.5985 5.7102 5.7102 5.7518 5.7518 5.8313 5.8313 7.7407 7.7407 7.9260 7.9260 8.0232 8.0232 8.2753 8.2753 8.3120 8.3120 8.3925 8.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1068 0.3928 ( 24336 PWs) bands (ev): -19.7384 -19.7384 -19.7384 -19.7384 -19.6831 -19.6831 -19.6830 -19.6830 -18.7542 -18.7542 -18.7541 -18.7541 -18.6884 -18.6884 -18.6883 -18.6883 -18.6073 -18.6073 -18.6073 -18.6073 -17.4114 -17.4114 -17.4040 -17.4040 -14.9549 -14.9549 -14.9462 -14.9462 -14.9422 -14.9422 -14.9250 -14.9250 -14.9057 -14.9057 -14.8923 -14.8923 -12.7114 -12.7114 -12.6809 -12.6809 -11.9801 -11.9801 -11.9637 -11.9637 -11.8983 -11.8983 -11.8531 -11.8531 -11.6728 -11.6728 -11.6420 -11.6420 -11.2450 -11.2450 -11.2075 -11.2075 -8.6936 -8.6936 -8.6473 -8.6473 -5.5227 -5.5227 -5.5051 -5.5051 -5.4537 -5.4537 -5.4226 -5.4226 -5.3693 -5.3693 -5.3530 -5.3530 -4.6855 -4.6855 -4.6250 -4.6250 -2.7174 -2.7174 -2.6453 -2.6453 -2.5831 -2.5831 -2.5613 -2.5613 -2.3505 -2.3505 -2.3365 -2.3365 -2.2642 -2.2642 -2.2449 -2.2449 -2.2161 -2.2161 -2.0980 -2.0980 -1.7981 -1.7981 -1.7559 -1.7559 -1.7072 -1.7072 -1.6101 -1.6101 -1.5639 -1.5639 -1.4601 -1.4601 -1.2706 -1.2706 -1.2200 -1.2200 -1.1341 -1.1341 -1.1143 -1.1143 -1.0293 -1.0293 -0.9960 -0.9960 -0.2265 -0.2265 -0.2132 -0.2132 -0.1366 -0.1366 -0.0959 -0.0959 -0.0873 -0.0873 0.0870 0.0870 0.1741 0.1741 0.2865 0.2865 0.4423 0.4423 0.5095 0.5095 0.5910 0.5910 0.6300 0.6300 0.6863 0.6863 0.7178 0.7178 0.7551 0.7551 0.7832 0.7832 0.8060 0.8060 0.8282 0.8282 1.0527 1.0527 1.0818 1.0818 1.1906 1.1906 1.2116 1.2116 4.3591 4.3591 4.4779 4.4779 4.8158 4.8158 5.0160 5.0160 5.4249 5.4249 5.5346 5.5346 5.5782 5.5782 5.6788 5.6788 5.7386 5.7386 5.8208 5.8208 7.6239 7.6239 7.7922 7.7922 7.9882 7.9882 8.0639 8.0639 8.2987 8.2987 8.4409 8.4409 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 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-0.2446 -0.2248 -0.2248 -0.2110 -0.2110 -0.1419 -0.1419 -0.0944 -0.0944 -0.0798 -0.0798 0.1748 0.1748 0.2748 0.2748 0.4830 0.4830 0.5124 0.5124 0.6281 0.6281 0.6702 0.6702 0.6801 0.6801 0.7095 0.7095 0.7458 0.7458 0.7739 0.7739 0.8049 0.8049 0.8234 0.8234 1.0304 1.0304 1.0955 1.0955 1.1823 1.1823 1.2049 1.2049 4.3392 4.3392 4.4901 4.4901 4.9657 4.9657 4.9812 4.9812 5.3847 5.3847 5.5172 5.5172 5.5530 5.5530 5.6411 5.6411 5.7361 5.7361 5.8059 5.8059 7.4025 7.4025 7.5071 7.5071 7.8870 7.8870 8.1823 8.1823 8.4370 8.4370 8.6913 8.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4568-0.0000 ( 24343 PWs) bands (ev): -19.7385 -19.7385 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-0.2610 -0.2610 -0.1445 -0.1445 -0.1108 -0.1108 -0.0721 -0.0721 0.0273 0.0273 0.0728 0.0728 0.2074 0.2074 0.2862 0.2862 0.4524 0.4524 0.4941 0.4941 0.5405 0.5405 0.6216 0.6216 0.6527 0.6527 0.6706 0.6706 0.6964 0.6964 0.7755 0.7755 0.8257 0.8257 0.8570 0.8570 1.0330 1.0330 1.1115 1.1115 1.1770 1.1770 1.2037 1.2037 4.4450 4.4450 4.4839 4.4839 4.8495 4.8495 4.8915 4.8915 5.5191 5.5191 5.5441 5.5441 5.5955 5.5955 5.6959 5.6959 5.7768 5.7768 5.8351 5.8351 7.8386 7.8386 7.9664 7.9664 8.0402 8.0402 8.2388 8.2388 8.3535 8.3536 8.3866 8.3866 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 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-0.2732 -0.2732 -0.2376 -0.2376 -0.1109 -0.1109 -0.0953 -0.0953 -0.0660 -0.0660 0.0862 0.0862 0.1763 0.1763 0.2482 0.2482 0.3801 0.3801 0.5049 0.5049 0.5831 0.5831 0.6234 0.6234 0.6873 0.6873 0.7075 0.7075 0.7428 0.7428 0.7635 0.7635 0.8250 0.8250 0.8643 0.8643 1.0232 1.0232 1.0956 1.0956 1.1747 1.1747 1.2096 1.2096 4.4303 4.4303 4.4883 4.4883 4.7876 4.7876 5.0461 5.0461 5.4818 5.4818 5.5411 5.5411 5.5867 5.5867 5.6514 5.6514 5.7646 5.7646 5.8173 5.8173 7.6408 7.6408 7.8109 7.8109 8.0051 8.0051 8.1717 8.1717 8.2852 8.2852 8.4697 8.4697 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 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-19.7384 -19.7383 -19.7383 -19.6830 -19.6830 -19.6830 -19.6830 -18.7541 -18.7541 -18.7540 -18.7540 -18.6883 -18.6883 -18.6883 -18.6883 -18.6073 -18.6073 -18.6073 -18.6073 -17.4098 -17.4098 -17.4029 -17.4029 -14.9567 -14.9567 -14.9458 -14.9458 -14.9418 -14.9418 -14.9241 -14.9241 -14.9079 -14.9079 -14.8957 -14.8957 -12.6626 -12.6626 -12.6590 -12.6590 -12.0401 -12.0401 -12.0099 -12.0099 -11.8912 -11.8912 -11.8623 -11.8623 -11.6866 -11.6866 -11.6249 -11.6249 -11.2472 -11.2472 -11.1886 -11.1886 -8.6983 -8.6983 -8.6406 -8.6406 -5.5303 -5.5303 -5.5153 -5.5153 -5.4607 -5.4607 -5.4272 -5.4272 -5.3719 -5.3719 -5.3569 -5.3569 -4.7118 -4.7118 -4.6025 -4.6025 -2.7187 -2.7187 -2.6524 -2.6524 -2.5094 -2.5094 -2.4975 -2.4975 -2.3730 -2.3730 -2.3593 -2.3593 -2.2752 -2.2752 -2.2710 -2.2710 -2.2486 -2.2486 -2.1260 -2.1260 -1.8531 -1.8531 -1.7569 -1.7569 -1.5961 -1.5961 -1.4571 -1.4571 -1.3853 -1.3853 -1.3679 -1.3679 -1.2216 -1.2216 -1.1832 -1.1832 -1.1399 -1.1399 -1.0991 -1.0991 -1.0796 -1.0796 -0.9691 -0.9691 -0.3032 -0.3032 -0.2655 -0.2655 -0.2116 -0.2116 -0.1261 -0.1261 -0.1114 -0.1114 -0.0748 -0.0748 0.1973 0.1973 0.2542 0.2542 0.2713 0.2713 0.6110 0.6110 0.6508 0.6508 0.6771 0.6771 0.6896 0.6896 0.6929 0.6929 0.7382 0.7382 0.7789 0.7789 0.8187 0.8187 0.8727 0.8727 1.0221 1.0221 1.0930 1.0930 1.1481 1.1481 1.2156 1.2156 4.4162 4.4162 4.4946 4.4946 4.7933 4.7933 5.1548 5.1548 5.4424 5.4424 5.5121 5.5121 5.5538 5.5538 5.6088 5.6088 5.7514 5.7514 5.7990 5.7990 7.4508 7.4508 7.5093 7.5093 7.9550 7.9550 8.1427 8.1427 8.4481 8.4481 8.5096 8.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2432-0.0000 ( 24360 PWs) bands (ev): -19.7385 -19.7385 -19.7385 -19.7385 -19.6831 -19.6831 -19.6830 -19.6830 -18.7543 -18.7543 -18.7542 -18.7542 -18.6885 -18.6885 -18.6884 -18.6884 -18.6073 -18.6073 -18.6073 -18.6073 -17.4162 -17.4162 -17.4016 -17.4016 -14.9607 -14.9607 -14.9579 -14.9579 -14.9285 -14.9285 -14.9164 -14.9164 -14.9132 -14.9132 -14.8845 -14.8845 -12.7578 -12.7578 -12.6916 -12.6916 -11.9556 -11.9556 -11.9111 -11.9111 -11.9096 -11.9096 -11.8178 -11.8178 -11.6774 -11.6774 -11.6405 -11.6405 -11.2452 -11.2452 -11.2276 -11.2276 -8.7213 -8.7213 -8.6270 -8.6270 -5.5245 -5.5245 -5.4979 -5.4979 -5.4582 -5.4582 -5.3976 -5.3976 -5.3647 -5.3647 -5.3500 -5.3500 -4.7045 -4.7045 -4.6035 -4.6035 -2.7851 -2.7851 -2.6714 -2.6714 -2.6009 -2.6009 -2.4559 -2.4559 -2.4351 -2.4351 -2.3028 -2.3028 -2.2761 -2.2761 -2.2085 -2.2085 -2.1317 -2.1317 -2.0545 -2.0545 -1.9288 -1.9288 -1.9086 -1.9086 -1.7109 -1.7109 -1.6278 -1.6278 -1.5863 -1.5863 -1.5214 -1.5214 -1.2846 -1.2846 -1.2391 -1.2391 -1.1505 -1.1505 -1.0936 -1.0936 -1.0296 -1.0296 -0.9556 -0.9556 -0.2585 -0.2585 -0.1475 -0.1475 -0.1317 -0.1317 -0.0579 -0.0579 0.0205 0.0205 0.1000 0.1000 0.1937 0.1937 0.2559 0.2559 0.4542 0.4542 0.4986 0.4986 0.5669 0.5669 0.6398 0.6398 0.6745 0.6745 0.7046 0.7046 0.7262 0.7262 0.7485 0.7485 0.7654 0.7654 0.8492 0.8492 1.0449 1.0449 1.1359 1.1359 1.1425 1.1425 1.2148 1.2148 4.3969 4.3969 4.5239 4.5239 4.7267 4.7267 4.9758 4.9758 5.4578 5.4578 5.5380 5.5380 5.5627 5.5627 5.7390 5.7390 5.7943 5.7943 5.8941 5.8941 7.7441 7.7441 7.8451 7.8451 7.9350 7.9350 8.3440 8.3440 8.5000 8.5000 8.5736 8.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2432 0.3928 ( 24346 PWs) bands (ev): -19.7385 -19.7385 -19.7384 -19.7384 -19.6831 -19.6831 -19.6830 -19.6830 -18.7542 -18.7542 -18.7541 -18.7541 -18.6884 -18.6884 -18.6883 -18.6883 -18.6073 -18.6073 -18.6073 -18.6073 -17.4148 -17.4148 -17.4005 -17.4005 -14.9608 -14.9608 -14.9563 -14.9563 -14.9284 -14.9284 -14.9197 -14.9197 -14.9139 -14.9139 -14.8876 -14.8876 -12.7192 -12.7192 -12.6706 -12.6706 -11.9864 -11.9864 -11.9406 -11.9406 -11.9364 -11.9364 -11.8324 -11.8324 -11.6747 -11.6747 -11.6413 -11.6413 -11.2407 -11.2407 -11.2111 -11.2111 -8.7215 -8.7215 -8.6217 -8.6217 -5.5297 -5.5297 -5.5034 -5.5034 -5.4668 -5.4668 -5.4059 -5.4059 -5.3732 -5.3732 -5.3485 -5.3485 -4.7146 -4.7146 -4.5957 -4.5957 -2.7638 -2.7638 -2.6152 -2.6152 -2.5845 -2.5845 -2.4983 -2.4983 -2.4227 -2.4227 -2.3238 -2.3238 -2.2898 -2.2898 -2.2431 -2.2431 -2.1977 -2.1977 -2.0496 -2.0496 -1.8204 -1.8204 -1.7520 -1.7520 -1.7033 -1.7033 -1.6721 -1.6721 -1.5557 -1.5557 -1.4189 -1.4189 -1.2506 -1.2506 -1.1728 -1.1728 -1.1217 -1.1217 -1.0826 -1.0826 -1.0441 -1.0441 -0.9954 -0.9954 -0.2746 -0.2746 -0.2244 -0.2244 -0.1823 -0.1823 -0.1090 -0.1090 -0.0792 -0.0792 0.1293 0.1293 0.2402 0.2402 0.2837 0.2837 0.4074 0.4074 0.4385 0.4385 0.5386 0.5386 0.6464 0.6464 0.6994 0.6994 0.7341 0.7341 0.7458 0.7458 0.7668 0.7668 0.8060 0.8060 0.8300 0.8300 1.0601 1.0601 1.1004 1.1004 1.1507 1.1507 1.2104 1.2104 4.3723 4.3723 4.5508 4.5508 4.7556 4.7556 5.0462 5.0462 5.4220 5.4220 5.5505 5.5505 5.5974 5.5974 5.6891 5.6891 5.7455 5.7455 5.8589 5.8589 7.5208 7.5208 7.7720 7.7720 7.9745 7.9745 8.0340 8.0340 8.4471 8.4471 8.5926 8.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2432-0.7856 ( 24270 PWs) bands (ev): -19.7384 -19.7384 -19.7383 -19.7383 -19.6830 -19.6830 -19.6830 -19.6830 -18.7542 -18.7542 -18.7540 -18.7540 -18.6883 -18.6883 -18.6882 -18.6882 -18.6073 -18.6073 -18.6072 -18.6072 -17.4133 -17.4133 -17.3993 -17.3993 -14.9606 -14.9606 -14.9550 -14.9550 -14.9282 -14.9282 -14.9236 -14.9236 -14.9139 -14.9139 -14.8907 -14.8907 -12.6642 -12.6642 -12.6578 -12.6578 -12.0522 -12.0522 -11.9789 -11.9789 -11.9194 -11.9194 -11.8532 -11.8532 -11.6719 -11.6719 -11.6422 -11.6422 -11.2345 -11.2345 -11.1982 -11.1982 -8.7217 -8.7217 -8.6165 -8.6165 -5.5358 -5.5358 -5.5096 -5.5096 -5.4738 -5.4738 -5.4141 -5.4141 -5.3820 -5.3820 -5.3464 -5.3464 -4.7221 -4.7221 -4.5891 -4.5891 -2.7413 -2.7413 -2.5626 -2.5626 -2.5414 -2.5414 -2.5203 -2.5203 -2.3784 -2.3784 -2.3669 -2.3669 -2.3351 -2.3351 -2.2854 -2.2854 -2.2677 -2.2677 -2.0442 -2.0442 -1.8534 -1.8534 -1.7982 -1.7982 -1.5437 -1.5437 -1.4780 -1.4780 -1.4120 -1.4120 -1.3252 -1.3252 -1.2599 -1.2599 -1.1704 -1.1704 -1.1071 -1.1071 -1.0718 -1.0718 -1.0446 -1.0446 -1.0142 -1.0142 -0.3255 -0.3255 -0.2658 -0.2658 -0.2520 -0.2520 -0.1112 -0.1112 -0.0969 -0.0969 -0.0326 -0.0326 0.1255 0.1255 0.2650 0.2650 0.2981 0.2981 0.6190 0.6190 0.6376 0.6376 0.6606 0.6606 0.6954 0.6954 0.7094 0.7094 0.7538 0.7538 0.7874 0.7874 0.8078 0.8078 0.8460 0.8460 1.0668 1.0668 1.0770 1.0770 1.1337 1.1337 1.2266 1.2266 4.3440 4.3440 4.5765 4.5765 4.7787 4.7787 5.1502 5.1502 5.3836 5.3836 5.5252 5.5252 5.6183 5.6183 5.6411 5.6411 5.6991 5.6991 5.8236 5.8236 7.3553 7.3553 7.5219 7.5219 7.7775 7.7775 8.2874 8.2874 8.3726 8.3726 8.6018 8.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.5975 ev ! total energy = -978.00712407 Ry Harris-Foulkes estimate = -978.00712407 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -410.03718111 Ry hartree contribution = 269.47099878 Ry xc contribution = -300.27675781 Ry ewald contribution = -537.16418393 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnPCl9.save init_run : 19.32s CPU 12.92s WALL ( 1 calls) electrons : 703.91s CPU 496.42s WALL ( 1 calls) Called by init_run: wfcinit : 16.19s CPU 10.94s WALL ( 1 calls) potinit : 0.26s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 525.87s CPU 402.36s WALL ( 12 calls) sum_band : 163.48s CPU 85.14s WALL ( 12 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 12 calls) v_h : 0.04s CPU 0.01s WALL ( 12 calls) v_xc : 0.34s CPU 0.18s WALL ( 12 calls) newd : 14.69s CPU 8.89s WALL ( 12 calls) mix_rho : 0.36s CPU 0.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 4.09s CPU 2.13s WALL ( 375 calls) cegterg : 472.55s CPU 374.93s WALL ( 180 calls) Called by sum_band: sum_band:bec : 16.64s CPU 8.45s WALL ( 180 calls) addusdens : 9.12s CPU 6.16s WALL ( 12 calls) Called by *egterg: h_psi : 323.08s CPU 225.04s WALL ( 828 calls) s_psi : 40.90s CPU 40.78s WALL ( 828 calls) g_psi : 0.66s CPU 0.67s WALL ( 633 calls) cdiaghg : 55.35s CPU 56.09s WALL ( 798 calls) cegterg:over : 20.67s CPU 20.68s WALL ( 633 calls) cegterg:upda : 18.25s CPU 18.36s WALL ( 633 calls) cegterg:last : 6.74s CPU 6.71s WALL ( 180 calls) cdiaghg:chol : 3.66s CPU 3.73s WALL ( 798 calls) cdiaghg:inve : 2.77s CPU 2.79s WALL ( 798 calls) cdiaghg:para : 5.28s CPU 5.31s WALL ( 1596 calls) Called by h_psi: h_psi:vloc : 247.59s CPU 149.95s WALL ( 828 calls) h_psi:vnl : 73.19s CPU 73.30s WALL ( 828 calls) add_vuspsi : 37.43s CPU 37.51s WALL ( 828 calls) General routines calbec : 75.02s CPU 55.80s WALL ( 1008 calls) fft : 1.20s CPU 0.62s WALL ( 366 calls) ffts : 0.26s CPU 0.13s WALL ( 96 calls) fftw : 323.99s CPU 185.58s WALL ( 443180 calls) interpolate : 0.42s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 88.45s CPU 62.54s WALL ( 443642 calls) PWSCF : 12m15.84s CPU 8m48.61s WALL This run was terminated on: 19:33:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=