Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 37 10 3644 2080 300 Max 55 38 11 3653 2098 309 Sum 3945 2725 749 262637 150503 21887 bravais-lattice index = 14 lattice parameter (alat) = 13.3371 a.u. unit-cell volume = 3354.1602 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.337119 celldm(2)= 1.000000 celldm(3)= 1.413832 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.413832 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707298 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) K 9.00 39.09830 K( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7069159 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7069159 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7069159 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7069159 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7069159 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7069159 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7069159 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7069159 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2357659), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2357659), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2357659), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2357659), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2357659), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2357659), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 262637 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 150503 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 558, 178) NL pseudopotentials 2.61 Mb ( 279, 612) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3649) G-vector shells 0.01 Mb ( 1852) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.06 Mb ( 558, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.32 Mb ( 612, 2, 178) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 147.92240, renormalised to 148.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 70.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 6.8 total cpu time spent up to now is 54.7 secs total energy = -977.83000103 Ry Harris-Foulkes estimate = -978.26948339 Ry estimated scf accuracy < 0.64200021 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.4 total cpu time spent up to now is 74.6 secs total energy = -977.94976600 Ry Harris-Foulkes estimate = -978.18074647 Ry estimated scf accuracy < 0.41946791 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 3.4 total cpu time spent up to now is 92.2 secs total energy = -978.05663596 Ry Harris-Foulkes estimate = -978.07119479 Ry estimated scf accuracy < 0.03119269 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 8.3 total cpu time spent up to now is 117.0 secs total energy = -978.06386199 Ry Harris-Foulkes estimate = -978.06388911 Ry estimated scf accuracy < 0.00097251 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 7.3 total cpu time spent up to now is 139.7 secs total energy = -978.06406588 Ry Harris-Foulkes estimate = -978.06405689 Ry estimated scf accuracy < 0.00001383 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 158.7 secs total energy = -978.06407194 Ry Harris-Foulkes estimate = -978.06407153 Ry estimated scf accuracy < 0.00000142 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 175.3 secs total energy = -978.06407244 Ry Harris-Foulkes estimate = -978.06407233 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 192.5 secs total energy = -978.06407250 Ry Harris-Foulkes estimate = -978.06407250 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 208.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18793 PWs) bands (ev): -25.6876 -25.6876 -25.6869 -25.6869 -25.6862 -25.6862 -25.6856 -25.6856 -18.7889 -18.7889 -18.7888 -18.7888 -18.7499 -18.7499 -18.7497 -18.7497 -17.7992 -17.7992 -17.7991 -17.7991 -17.7502 -17.7502 -17.7499 -17.7499 -17.6551 -17.6551 -17.6551 -17.6551 -12.0279 -12.0279 -11.9374 -11.9374 -11.2647 -11.2647 -11.2510 -11.2510 -11.2351 -11.2351 -11.2195 -11.2195 -10.7134 -10.7134 -10.6902 -10.6902 -10.5804 -10.5804 -10.5775 -10.5775 -10.5319 -10.5319 -10.3406 -10.3406 -9.3586 -9.3586 -9.3419 -9.3419 -9.3274 -9.3274 -9.3267 -9.3267 -9.0963 -9.0963 -9.0926 -9.0926 -9.0813 -9.0813 -9.0761 -9.0761 -9.0682 -9.0682 -9.0636 -9.0636 -9.0548 -9.0548 -9.0533 -9.0533 -4.1817 -4.1817 -3.7849 -3.7849 -1.2761 -1.2761 -1.2054 -1.2054 -1.1400 -1.1400 -1.0746 -1.0746 -0.9584 -0.9584 -0.5556 -0.5556 -0.2220 -0.2220 -0.0608 -0.0608 0.1397 0.1397 0.1680 0.1680 0.6710 0.6710 0.7915 0.7915 0.8111 0.8111 0.8227 0.8227 1.0971 1.0971 1.2045 1.2045 1.2694 1.2694 1.3092 1.3092 1.3675 1.3675 1.3818 1.3818 1.4361 1.4361 1.4426 1.4426 1.4480 1.4480 1.4559 1.4559 1.4571 1.4571 1.5250 1.5250 1.6507 1.6507 1.6779 1.6779 1.7694 1.7694 1.7866 1.7866 2.0487 2.0487 2.0737 2.0737 2.2345 2.2345 2.2801 2.2801 4.9917 4.9917 6.1508 6.1508 7.7240 7.7240 8.4257 8.4257 8.9343 8.9343 8.9790 8.9790 9.1166 9.1166 9.2543 9.2543 9.3679 9.3679 9.3861 9.3861 9.7842 9.7842 9.8616 9.8616 10.0386 10.0386 10.1044 10.1044 10.2141 10.2167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2358 ( 18870 PWs) bands (ev): -25.6874 -25.6874 -25.6871 -25.6871 -25.6861 -25.6861 -25.6858 -25.6858 -18.7888 -18.7888 -18.7888 -18.7888 -18.7498 -18.7498 -18.7498 -18.7498 -17.7992 -17.7992 -17.7991 -17.7991 -17.7501 -17.7501 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -12.0067 -12.0067 -11.9615 -11.9615 -11.2574 -11.2574 -11.2432 -11.2432 -11.2426 -11.2426 -11.2275 -11.2275 -10.7104 -10.7104 -10.6981 -10.6981 -10.5797 -10.5797 -10.5782 -10.5782 -10.4810 -10.4810 -10.3863 -10.3863 -9.3507 -9.3507 -9.3374 -9.3374 -9.3351 -9.3351 -9.3299 -9.3299 -9.0898 -9.0898 -9.0838 -9.0838 -9.0787 -9.0787 -9.0750 -9.0750 -9.0688 -9.0688 -9.0672 -9.0672 -9.0630 -9.0630 -9.0589 -9.0589 -4.0891 -4.0891 -3.8913 -3.8913 -1.2443 -1.2443 -1.1763 -1.1763 -1.1748 -1.1748 -1.1095 -1.1095 -0.8958 -0.8958 -0.7102 -0.7102 -0.1823 -0.1823 -0.1015 -0.1015 0.2435 0.2435 0.2714 0.2714 0.5279 0.5279 0.5560 0.5560 0.9260 0.9260 1.0606 1.0606 1.1480 1.1480 1.2536 1.2536 1.3339 1.3339 1.3446 1.3446 1.3935 1.3935 1.3976 1.3976 1.4250 1.4250 1.4380 1.4380 1.4475 1.4475 1.4536 1.4536 1.5148 1.5148 1.5404 1.5404 1.6345 1.6345 1.6871 1.6871 1.6883 1.6883 1.7436 1.7436 2.0382 2.0382 2.0569 2.0569 2.0985 2.0985 2.1177 2.1177 5.2962 5.2962 5.8728 5.8728 8.0459 8.0459 8.6306 8.6306 8.8065 8.8065 9.1431 9.1431 9.1849 9.1849 9.1968 9.1968 9.3337 9.3337 9.5565 9.5565 9.6427 9.6427 9.6441 9.6441 9.8218 9.8218 9.9059 9.9059 9.9657 9.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 18877 PWs) bands (ev): -25.6874 -25.6874 -25.6867 -25.6867 -25.6864 -25.6864 -25.6858 -25.6858 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7497 -18.7497 -17.7992 -17.7992 -17.7992 -17.7992 -17.7501 -17.7501 -17.7499 -17.7499 -17.6551 -17.6551 -17.6551 -17.6551 -11.9989 -11.9989 -11.9296 -11.9296 -11.2993 -11.2993 -11.2674 -11.2674 -11.2275 -11.2275 -11.2041 -11.2041 -10.7176 -10.7176 -10.7013 -10.7013 -10.6150 -10.6150 -10.6109 -10.6109 -10.4891 -10.4891 -10.3611 -10.3611 -9.3488 -9.3488 -9.3365 -9.3365 -9.3286 -9.3286 -9.3247 -9.3247 -9.0890 -9.0890 -9.0808 -9.0808 -9.0781 -9.0781 -9.0729 -9.0729 -9.0667 -9.0667 -9.0603 -9.0603 -9.0570 -9.0570 -9.0509 -9.0509 -4.0806 -4.0806 -3.7909 -3.7909 -1.2918 -1.2918 -1.2189 -1.2189 -1.0837 -1.0837 -0.9708 -0.9708 -0.9077 -0.9077 -0.6271 -0.6271 -0.0881 -0.0881 0.0443 0.0443 0.1569 0.1569 0.2257 0.2257 0.4651 0.4651 0.6771 0.6771 0.7768 0.7768 0.9909 0.9909 1.0564 1.0564 1.1435 1.1435 1.1478 1.1478 1.1915 1.1915 1.2589 1.2589 1.2688 1.2688 1.2874 1.2874 1.4466 1.4466 1.4610 1.4610 1.5374 1.5374 1.5634 1.5634 1.5945 1.5945 1.6073 1.6073 1.6768 1.6768 1.7159 1.7159 1.7514 1.7514 1.9488 1.9488 1.9560 1.9560 2.1284 2.1284 2.2004 2.2004 5.3057 5.3057 6.1235 6.1235 8.0927 8.0927 8.6224 8.6224 9.0975 9.0975 9.2161 9.2161 9.2774 9.2774 9.4895 9.4896 9.6315 9.6315 9.6399 9.6399 9.6680 9.6680 9.9313 9.9313 9.9836 9.9836 10.2514 10.2514 10.3514 10.3514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2358 ( 18833 PWs) bands (ev): -25.6872 -25.6872 -25.6869 -25.6869 -25.6863 -25.6863 -25.6860 -25.6860 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7498 -18.7498 -17.7992 -17.7992 -17.7992 -17.7992 -17.7501 -17.7501 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -11.9818 -11.9818 -11.9471 -11.9471 -11.2950 -11.2950 -11.2788 -11.2788 -11.2218 -11.2218 -11.2101 -11.2101 -10.7053 -10.7053 -10.6986 -10.6986 -10.6141 -10.6141 -10.6120 -10.6120 -10.4622 -10.4622 -10.3970 -10.3970 -9.3435 -9.3435 -9.3339 -9.3339 -9.3323 -9.3323 -9.3277 -9.3277 -9.0857 -9.0857 -9.0779 -9.0779 -9.0735 -9.0735 -9.0716 -9.0716 -9.0667 -9.0667 -9.0630 -9.0630 -9.0600 -9.0600 -9.0561 -9.0561 -4.0107 -4.0107 -3.8659 -3.8659 -1.3316 -1.3316 -1.2955 -1.2955 -1.0577 -1.0577 -1.0009 -1.0009 -0.7834 -0.7834 -0.6373 -0.6373 -0.0591 -0.0591 0.0038 0.0038 0.2647 0.2647 0.3184 0.3184 0.4607 0.4607 0.5470 0.5470 0.9017 0.9017 0.9490 0.9490 0.9668 0.9668 1.0846 1.0846 1.1147 1.1147 1.1912 1.1912 1.2104 1.2104 1.2572 1.2572 1.2676 1.2676 1.3675 1.3675 1.4644 1.4644 1.4674 1.4674 1.5868 1.5868 1.6414 1.6414 1.6978 1.6978 1.7806 1.7806 1.7949 1.7949 1.8483 1.8483 1.9391 1.9391 1.9560 1.9560 2.0639 2.0639 2.1027 2.1027 5.5159 5.5159 5.9293 5.9293 8.3735 8.3735 8.5597 8.5597 8.8221 8.8221 9.1078 9.1078 9.3639 9.3639 9.4434 9.4434 9.6778 9.6778 9.7496 9.7497 9.7907 9.7907 9.8250 9.8250 9.8976 9.8976 10.1287 10.1288 10.1878 10.1878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 18818 PWs) bands (ev): -25.6869 -25.6869 -25.6869 -25.6869 -25.6862 -25.6862 -25.6862 -25.6862 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7498 -18.7498 -17.7992 -17.7992 -17.7992 -17.7992 -17.7500 -17.7500 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -11.9447 -11.9447 -11.9447 -11.9447 -11.3224 -11.3224 -11.3224 -11.3224 -11.1872 -11.1872 -11.1872 -11.1872 -10.7170 -10.7170 -10.7170 -10.7170 -10.6499 -10.6499 -10.6499 -10.6499 -10.4156 -10.4156 -10.4156 -10.4156 -9.3333 -9.3333 -9.3333 -9.3333 -9.3282 -9.3282 -9.3282 -9.3282 -9.0757 -9.0757 -9.0757 -9.0757 -9.0732 -9.0732 -9.0732 -9.0732 -9.0610 -9.0610 -9.0610 -9.0610 -9.0522 -9.0522 -9.0522 -9.0522 -3.8873 -3.8873 -3.8873 -3.8873 -1.3242 -1.3242 -1.3242 -1.3242 -0.8664 -0.8664 -0.8664 -0.8664 -0.7696 -0.7696 -0.7696 -0.7696 0.1642 0.1642 0.1642 0.1642 0.2384 0.2384 0.2384 0.2384 0.4184 0.4184 0.4184 0.4184 0.7504 0.7504 0.7504 0.7504 0.8654 0.8654 0.8654 0.8654 1.1428 1.1428 1.1428 1.1428 1.3108 1.3108 1.3108 1.3108 1.3944 1.3944 1.3944 1.3944 1.4616 1.4616 1.4616 1.4616 1.5395 1.5395 1.5395 1.5395 1.6484 1.6484 1.6484 1.6484 1.8363 1.8363 1.8363 1.8363 1.8809 1.8809 1.8809 1.8809 2.0049 2.0049 2.0049 2.0049 5.8496 5.8496 5.8496 5.8496 8.9735 8.9735 8.9735 8.9735 9.0254 9.0254 9.0254 9.0255 9.3328 9.3328 9.3328 9.3328 9.7649 9.7649 9.7649 9.7649 10.1752 10.1752 10.1753 10.1753 10.2644 10.2644 10.2645 10.2645 10.3247 10.3248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2358 ( 18836 PWs) bands (ev): -25.6867 -25.6867 -25.6867 -25.6867 -25.6864 -25.6864 -25.6864 -25.6864 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7498 -18.7498 -17.7992 -17.7992 -17.7992 -17.7992 -17.7500 -17.7500 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -11.9430 -11.9430 -11.9429 -11.9429 -11.3299 -11.3299 -11.3299 -11.3299 -11.1874 -11.1874 -11.1869 -11.1869 -10.7017 -10.7017 -10.7013 -10.7013 -10.6505 -10.6505 -10.6499 -10.6499 -10.4257 -10.4257 -10.4255 -10.4255 -9.3337 -9.3337 -9.3307 -9.3307 -9.3299 -9.3299 -9.3280 -9.3280 -9.0780 -9.0780 -9.0763 -9.0763 -9.0722 -9.0722 -9.0701 -9.0701 -9.0610 -9.0610 -9.0578 -9.0578 -9.0562 -9.0562 -9.0520 -9.0520 -3.8845 -3.8845 -3.8845 -3.8845 -1.4190 -1.4190 -1.4125 -1.4125 -0.8633 -0.8633 -0.8553 -0.8553 -0.6480 -0.6480 -0.6462 -0.6462 0.1476 0.1476 0.1487 0.1487 0.3297 0.3297 0.3359 0.3359 0.4493 0.4493 0.4603 0.4603 0.7366 0.7366 0.7391 0.7391 0.8692 0.8692 0.8717 0.8717 1.0327 1.0327 1.0328 1.0328 1.0527 1.0527 1.0541 1.0541 1.1982 1.1982 1.2009 1.2009 1.5161 1.5161 1.5172 1.5172 1.7122 1.7122 1.7160 1.7160 1.7674 1.7674 1.7752 1.7752 1.8408 1.8408 1.8555 1.8555 1.9493 1.9493 1.9675 1.9675 2.0053 2.0053 2.0067 2.0067 5.8626 5.8626 5.8633 5.8633 8.5304 8.5304 8.5653 8.5653 9.1148 9.1148 9.1170 9.1170 9.4806 9.4806 9.4889 9.4889 9.7585 9.7585 9.8221 9.8221 10.2384 10.2384 10.2475 10.2475 10.2534 10.2535 10.2577 10.2577 10.3737 10.3755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 18873 PWs) bands (ev): -25.6873 -25.6873 -25.6866 -25.6866 -25.6865 -25.6865 -25.6859 -25.6859 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7497 -18.7497 -17.7993 -17.7993 -17.7992 -17.7992 -17.7501 -17.7501 -17.7499 -17.7499 -17.6551 -17.6551 -17.6551 -17.6551 -11.9731 -11.9731 -11.9205 -11.9205 -11.2801 -11.2801 -11.2513 -11.2513 -11.2498 -11.2498 -11.2335 -11.2335 -10.7227 -10.7227 -10.7114 -10.7114 -10.6607 -10.6607 -10.6586 -10.6586 -10.4468 -10.4468 -10.3638 -10.3638 -9.3403 -9.3403 -9.3326 -9.3326 -9.3277 -9.3277 -9.3229 -9.3229 -9.0805 -9.0805 -9.0770 -9.0770 -9.0733 -9.0733 -9.0722 -9.0722 -9.0630 -9.0630 -9.0581 -9.0581 -9.0540 -9.0540 -9.0473 -9.0473 -3.9909 -3.9909 -3.7791 -3.7791 -1.1833 -1.1833 -1.1387 -1.1387 -1.0910 -1.0910 -1.0077 -1.0077 -0.8695 -0.8695 -0.6711 -0.6711 0.0361 0.0361 0.0613 0.0613 0.1600 0.1600 0.2527 0.2527 0.3862 0.3862 0.7869 0.7869 0.8445 0.8445 0.9023 0.9023 0.9264 0.9264 0.9670 0.9670 1.1357 1.1357 1.1522 1.1522 1.1884 1.1884 1.2443 1.2443 1.2677 1.2677 1.3193 1.3193 1.4329 1.4329 1.4640 1.4640 1.4772 1.4772 1.6233 1.6233 1.6359 1.6359 1.6407 1.6407 1.7204 1.7204 1.7920 1.7920 1.8185 1.8185 1.9274 1.9274 1.9455 1.9455 2.2453 2.2453 5.5565 5.5565 6.1364 6.1364 8.4350 8.4350 8.7796 8.7796 9.2699 9.2699 9.4345 9.4345 9.5094 9.5094 9.6151 9.6151 9.7725 9.7725 9.8222 9.8222 9.9663 9.9663 10.0739 10.0739 10.1203 10.1203 10.3240 10.3240 10.3471 10.3471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2358 ( 18824 PWs) bands (ev): -25.6871 -25.6871 -25.6867 -25.6867 -25.6864 -25.6864 -25.6861 -25.6861 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7498 -18.7498 -17.7992 -17.7992 -17.7992 -17.7992 -17.7500 -17.7500 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -11.9594 -11.9594 -11.9330 -11.9330 -11.2753 -11.2753 -11.2580 -11.2580 -11.2488 -11.2488 -11.2418 -11.2418 -10.7426 -10.7426 -10.7378 -10.7378 -10.6194 -10.6194 -10.6152 -10.6152 -10.4436 -10.4436 -10.3982 -10.3982 -9.3372 -9.3372 -9.3312 -9.3312 -9.3294 -9.3294 -9.3251 -9.3251 -9.0799 -9.0799 -9.0760 -9.0760 -9.0719 -9.0719 -9.0674 -9.0674 -9.0634 -9.0634 -9.0585 -9.0585 -9.0558 -9.0558 -9.0519 -9.0519 -3.9382 -3.9382 -3.8321 -3.8321 -1.2247 -1.2247 -1.2149 -1.2149 -1.1144 -1.1144 -1.0481 -1.0481 -0.7194 -0.7194 -0.6255 -0.6255 0.0558 0.0558 0.0856 0.0856 0.2268 0.2268 0.3466 0.3466 0.4187 0.4187 0.5245 0.5245 0.8121 0.8121 0.8851 0.8851 0.8949 0.8949 0.9773 0.9773 1.0528 1.0528 1.1269 1.1269 1.1981 1.1981 1.2169 1.2169 1.2752 1.2752 1.3940 1.3940 1.4047 1.4047 1.4663 1.4663 1.4994 1.4994 1.6149 1.6149 1.6595 1.6595 1.7384 1.7384 1.7718 1.7718 1.7806 1.7806 1.8475 1.8475 1.9786 1.9786 1.9877 1.9877 2.1063 2.1063 5.7088 5.7088 6.0031 6.0031 8.6764 8.6764 8.7013 8.7013 8.8637 8.8637 9.3499 9.3499 9.5904 9.5904 9.6711 9.6711 9.8231 9.8231 9.9074 9.9074 9.9563 9.9563 10.0196 10.0197 10.0974 10.0974 10.2403 10.2403 10.4262 10.4262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 18786 PWs) bands (ev): -25.6869 -25.6869 -25.6869 -25.6869 -25.6862 -25.6862 -25.6862 -25.6862 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7498 -18.7498 -17.7993 -17.7993 -17.7993 -17.7993 -17.7500 -17.7500 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -11.9281 -11.9281 -11.9281 -11.9281 -11.2924 -11.2924 -11.2924 -11.2924 -11.2194 -11.2194 -11.2194 -11.2194 -10.7245 -10.7245 -10.7245 -10.7245 -10.7063 -10.7063 -10.7063 -10.7063 -10.3907 -10.3907 -10.3907 -10.3907 -9.3286 -9.3286 -9.3286 -9.3286 -9.3258 -9.3258 -9.3258 -9.3258 -9.0741 -9.0741 -9.0741 -9.0741 -9.0692 -9.0692 -9.0692 -9.0692 -9.0579 -9.0579 -9.0579 -9.0579 -9.0460 -9.0460 -9.0460 -9.0460 -3.8327 -3.8327 -3.8327 -3.8327 -1.1935 -1.1935 -1.1935 -1.1935 -0.9148 -0.9148 -0.9148 -0.9148 -0.7688 -0.7688 -0.7688 -0.7688 0.0715 0.0715 0.0715 0.0715 0.2847 0.2847 0.2847 0.2847 0.6242 0.6242 0.6242 0.6242 0.6992 0.6992 0.6992 0.6992 0.7945 0.7945 0.7945 0.7945 1.0700 1.0700 1.0700 1.0700 1.1591 1.1591 1.1591 1.1591 1.3391 1.3391 1.3391 1.3391 1.5001 1.5001 1.5001 1.5001 1.5329 1.5329 1.5329 1.5329 1.6198 1.6198 1.6198 1.6198 1.6596 1.6596 1.6596 1.6596 1.7258 1.7258 1.7258 1.7258 2.1589 2.1589 2.1589 2.1589 5.9741 5.9741 5.9741 5.9741 9.0777 9.0777 9.0777 9.0777 9.2500 9.2500 9.2500 9.2500 9.6424 9.6424 9.6424 9.6424 10.0965 10.0965 10.0965 10.0966 10.1311 10.1311 10.1311 10.1311 10.3504 10.3504 10.3504 10.3505 10.5559 10.5560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2358 ( 18850 PWs) bands (ev): -25.6867 -25.6867 -25.6867 -25.6867 -25.6864 -25.6864 -25.6864 -25.6864 -18.7889 -18.7889 -18.7889 -18.7889 -18.7498 -18.7498 -18.7498 -18.7498 -17.7993 -17.7993 -17.7993 -17.7993 -17.7500 -17.7500 -17.7500 -17.7500 -17.6551 -17.6551 -17.6551 -17.6551 -11.9264 -11.9264 -11.9263 -11.9263 -11.2967 -11.2967 -11.2967 -11.2967 -11.2201 -11.2201 -11.2198 -11.2198 -10.7833 -10.7833 -10.7831 -10.7831 -10.6217 -10.6217 -10.6216 -10.6216 -10.4134 -10.4134 -10.4133 -10.4133 -9.3296 -9.3296 -9.3280 -9.3280 -9.3263 -9.3263 -9.3247 -9.3247 -9.0747 -9.0747 -9.0720 -9.0720 -9.0712 -9.0712 -9.0687 -9.0687 -9.0567 -9.0567 -9.0550 -9.0550 -9.0493 -9.0493 -9.0473 -9.0473 -3.8300 -3.8300 -3.8300 -3.8300 -1.2658 -1.2658 -1.2590 -1.2590 -0.9276 -0.9276 -0.9228 -0.9228 -0.6877 -0.6877 -0.6857 -0.6857 0.1698 0.1698 0.1701 0.1701 0.2912 0.2912 0.2951 0.2951 0.4881 0.4881 0.4927 0.4927 0.7585 0.7585 0.7652 0.7652 0.8204 0.8204 0.8242 0.8242 0.8833 0.8833 0.8871 0.8871 1.1867 1.1867 1.1898 1.1898 1.3001 1.3001 1.3030 1.3030 1.4237 1.4237 1.4239 1.4239 1.6247 1.6247 1.6280 1.6280 1.6473 1.6473 1.6579 1.6579 1.7181 1.7181 1.7185 1.7185 1.8310 1.8310 1.8410 1.8410 2.0739 2.0739 2.0770 2.0770 5.9893 5.9893 5.9898 5.9898 8.7769 8.7769 8.8042 8.8042 9.3939 9.3939 9.4004 9.4004 9.7746 9.7746 9.7852 9.7852 9.9159 9.9159 9.9835 9.9835 10.2878 10.2878 10.2984 10.2984 10.3480 10.3480 10.3573 10.3573 10.6018 10.6024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 18768 PWs) bands (ev): -25.6869 -25.6869 -25.6869 -25.6869 -25.6862 -25.6862 -25.6862 -25.6862 -18.7890 -18.7890 -18.7890 -18.7890 -18.7498 -18.7498 -18.7498 -18.7498 -17.7993 -17.7993 -17.7993 -17.7993 -17.7499 -17.7499 -17.7499 -17.7499 -17.6551 -17.6551 -17.6551 -17.6551 -11.9102 -11.9102 -11.9102 -11.9102 -11.2648 -11.2648 -11.2648 -11.2648 -11.2448 -11.2448 -11.2448 -11.2448 -10.7622 -10.7622 -10.7622 -10.7622 -10.7318 -10.7318 -10.7318 -10.7318 -10.3721 -10.3721 -10.3721 -10.3721 -9.3251 -9.3251 -9.3251 -9.3251 -9.3223 -9.3223 -9.3223 -9.3223 -9.0742 -9.0742 -9.0742 -9.0742 -9.0648 -9.0648 -9.0648 -9.0648 -9.0523 -9.0523 -9.0523 -9.0523 -9.0407 -9.0407 -9.0407 -9.0407 -3.7759 -3.7759 -3.7759 -3.7759 -1.0877 -1.0877 -1.0877 -1.0877 -0.9118 -0.9118 -0.9118 -0.9118 -0.7615 -0.7615 -0.7615 -0.7615 -0.0202 -0.0202 -0.0202 -0.0202 0.4373 0.4373 0.4373 0.4373 0.6031 0.6031 0.6031 0.6031 0.7204 0.7204 0.7204 0.7204 0.8437 0.8437 0.8437 0.8437 0.9175 0.9175 0.9175 0.9175 0.9818 0.9818 0.9818 0.9818 1.3037 1.3037 1.3037 1.3037 1.4219 1.4219 1.4219 1.4219 1.4639 1.4639 1.4639 1.4639 1.5541 1.5541 1.5541 1.5541 1.6445 1.6445 1.6445 1.6445 1.6962 1.6962 1.6962 1.6962 2.2324 2.2324 2.2324 2.2324 6.0964 6.0964 6.0964 6.0964 9.1202 9.1202 9.1202 9.1202 9.6303 9.6303 9.6303 9.6303 9.8840 9.8840 9.8840 9.8840 9.9837 9.9837 9.9837 9.9837 10.5545 10.5545 10.5546 10.5546 10.6178 10.6178 10.6178 10.6178 10.8437 10.8437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2358 ( 18860 PWs) bands (ev): -25.6867 -25.6867 -25.6867 -25.6867 -25.6864 -25.6864 -25.6864 -25.6864 -18.7890 -18.7890 -18.7890 -18.7890 -18.7497 -18.7497 -18.7497 -18.7497 -17.7993 -17.7993 -17.7993 -17.7993 -17.7499 -17.7499 -17.7499 -17.7499 -17.6551 -17.6551 -17.6551 -17.6551 -11.9085 -11.9085 -11.9085 -11.9085 -11.2631 -11.2631 -11.2631 -11.2631 -11.2465 -11.2465 -11.2465 -11.2465 -10.8503 -10.8503 -10.8503 -10.8503 -10.6139 -10.6139 -10.6139 -10.6139 -10.4030 -10.4030 -10.4030 -10.4030 -9.3253 -9.3253 -9.3253 -9.3253 -9.3221 -9.3221 -9.3221 -9.3221 -9.0719 -9.0719 -9.0719 -9.0719 -9.0672 -9.0672 -9.0672 -9.0672 -9.0512 -9.0512 -9.0512 -9.0512 -9.0426 -9.0426 -9.0426 -9.0426 -3.7733 -3.7733 -3.7733 -3.7733 -1.0615 -1.0615 -1.0615 -1.0615 -0.9429 -0.9429 -0.9429 -0.9429 -0.8122 -0.8122 -0.8122 -0.8122 0.1012 0.1012 0.1012 0.1012 0.4167 0.4167 0.4167 0.4167 0.5042 0.5042 0.5042 0.5042 0.6943 0.6943 0.6943 0.6943 0.8855 0.8855 0.8855 0.8855 0.9063 0.9063 0.9063 0.9063 0.9469 0.9469 0.9469 0.9469 1.3829 1.3829 1.3829 1.3829 1.4284 1.4284 1.4284 1.4284 1.5304 1.5304 1.5304 1.5304 1.5949 1.5949 1.5949 1.5949 1.6212 1.6212 1.6212 1.6212 1.7437 1.7437 1.7437 1.7437 2.0923 2.0923 2.0923 2.0923 6.1144 6.1144 6.1144 6.1144 9.0155 9.0155 9.0155 9.0155 9.8147 9.8147 9.8147 9.8147 10.0545 10.0545 10.0545 10.0545 10.1079 10.1079 10.1079 10.1079 10.3797 10.3797 10.3797 10.3797 10.4838 10.4838 10.4838 10.4838 10.7306 10.7307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0111 ev ! total energy = -978.06407251 Ry Harris-Foulkes estimate = -978.06407251 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -381.49330621 Ry hartree contribution = 251.60051171 Ry xc contribution = -272.00125301 Ry ewald contribution = -576.17002501 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2SnCl6.save init_run : 5.45s CPU 5.76s WALL ( 1 calls) electrons : 184.90s CPU 189.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.76s CPU 4.95s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 160.85s CPU 163.67s WALL ( 10 calls) sum_band : 21.43s CPU 22.53s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.10s WALL ( 10 calls) newd : 2.60s CPU 3.58s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.39s WALL ( 252 calls) cegterg : 154.20s CPU 156.92s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.79s CPU 2.75s WALL ( 120 calls) addusdens : 1.04s CPU 1.92s WALL ( 10 calls) Called by *egterg: h_psi : 92.52s CPU 93.74s WALL ( 676 calls) s_psi : 13.29s CPU 13.31s WALL ( 676 calls) g_psi : 0.09s CPU 0.12s WALL ( 544 calls) cdiaghg : 36.23s CPU 36.46s WALL ( 652 calls) cegterg:over : 6.84s CPU 6.74s WALL ( 544 calls) cegterg:upda : 4.95s CPU 4.96s WALL ( 544 calls) cegterg:last : 1.89s CPU 1.90s WALL ( 120 calls) cdiaghg:chol : 1.72s CPU 1.76s WALL ( 652 calls) cdiaghg:inve : 1.32s CPU 1.38s WALL ( 652 calls) cdiaghg:para : 2.97s CPU 2.98s WALL ( 1304 calls) Called by h_psi: h_psi:vloc : 70.40s CPU 71.40s WALL ( 676 calls) h_psi:vnl : 21.92s CPU 22.12s WALL ( 676 calls) add_vuspsi : 11.35s CPU 11.59s WALL ( 676 calls) General routines calbec : 14.21s CPU 14.21s WALL ( 796 calls) fft : 0.34s CPU 0.35s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 80.45s CPU 81.57s WALL ( 275560 calls) interpolate : 0.10s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 48.22s CPU 48.94s WALL ( 275944 calls) PWSCF : 3m20.81s CPU 3m37.77s WALL This run was terminated on: 9:32:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=