Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 6:45 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 57 35 9 2732 1292 191 Max 58 36 10 2739 1320 198 Sum 4171 2549 719 197033 94237 14111 bravais-lattice index = 14 lattice parameter (alat) = 11.4687 a.u. unit-cell volume = 1972.9976 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.468747 celldm(2)= 1.220465 celldm(3)= 1.229038 celldm(4)= 0.489608 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 1.220465 0.000000 ) a(3) = ( 0.000000 0.601747 1.071651 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.819360 -0.460082 ) b(3) = ( 0.000000 0.000000 0.933139 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) C 4.00 12.01070 C( 1.00) F 7.00 18.99840 F( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2332849), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4665697), wk = 0.0156250 k( 4) = ( 0.0000000 0.2048400 -0.1150204), wk = 0.0312500 k( 5) = ( 0.0000000 0.2048400 0.1182644), wk = 0.0312500 k( 6) = ( 0.0000000 0.2048400 -0.5815902), wk = 0.0312500 k( 7) = ( 0.0000000 0.2048400 -0.3483053), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4096800 0.2300409), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4096800 0.4633257), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4096800 -0.2365289), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2332849), wk = 0.0625000 k( 13) = ( 0.2500000 -0.0000000 -0.4665697), wk = 0.0312500 k( 14) = ( 0.2500000 0.2048400 -0.1150204), wk = 0.0625000 k( 15) = ( 0.2500000 0.2048400 0.1182644), wk = 0.0625000 k( 16) = ( 0.2500000 0.2048400 -0.5815902), wk = 0.0625000 k( 17) = ( 0.2500000 0.2048400 -0.3483053), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4096800 0.2300409), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4096800 0.4633257), wk = 0.0625000 k( 20) = ( 0.2500000 -0.4096800 -0.2365289), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2332849), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.4665697), wk = 0.0156250 k( 24) = ( -0.5000000 0.2048400 -0.1150204), wk = 0.0312500 k( 25) = ( -0.5000000 0.2048400 0.1182644), wk = 0.0312500 k( 26) = ( -0.5000000 0.2048400 -0.5815902), wk = 0.0312500 k( 27) = ( -0.5000000 0.2048400 -0.3483053), wk = 0.0312500 k( 28) = ( -0.5000000 -0.4096800 0.2300409), wk = 0.0156250 k( 29) = ( -0.5000000 -0.4096800 0.4633257), wk = 0.0312500 k( 30) = ( -0.5000000 -0.4096800 -0.2365289), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 23) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 24) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 25) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 27) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 197033 G-vectors FFT dimensions: ( 72, 81, 81) Smooth grid: 94237 G-vectors FFT dimensions: ( 54, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 338, 164) NL pseudopotentials 0.89 Mb ( 169, 344) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2737) G-vector shells 0.02 Mb ( 2690) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 338, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.72 Mb ( 344, 2, 164) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.98801, renormalised to 136.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 35.5 secs total energy = -1014.17328282 Ry Harris-Foulkes estimate = -1016.65175167 Ry estimated scf accuracy < 3.17986357 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 4.9 total cpu time spent up to now is 72.7 secs total energy = -1013.65475489 Ry Harris-Foulkes estimate = -1017.22535506 Ry estimated scf accuracy < 10.12737744 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 5.0 negative rho (up, down): 2.242E-05 0.000E+00 total cpu time spent up to now is 118.9 secs total energy = -918.75829233 Ry Harris-Foulkes estimate = -1114.83324982 Ry estimated scf accuracy < 157003.19948129 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 7.7 total cpu time spent up to now is 155.8 secs total energy = -1015.56500254 Ry Harris-Foulkes estimate = -1015.32098401 Ry estimated scf accuracy < 2.42350790 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 2.2 total cpu time spent up to now is 179.2 secs total energy = -1015.50331916 Ry Harris-Foulkes estimate = -1015.86532337 Ry estimated scf accuracy < 29.64773856 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 202.0 secs total energy = -1015.75309628 Ry Harris-Foulkes estimate = -1015.77086891 Ry estimated scf accuracy < 0.54949879 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 227.8 secs total energy = -1015.67401087 Ry Harris-Foulkes estimate = -1015.85888619 Ry estimated scf accuracy < 9.90628845 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 251.5 secs total energy = -1015.76339215 Ry Harris-Foulkes estimate = -1015.77793869 Ry estimated scf accuracy < 0.33361988 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.7 total cpu time spent up to now is 275.2 secs total energy = -1015.72443044 Ry Harris-Foulkes estimate = -1015.81476193 Ry estimated scf accuracy < 5.22108405 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.45E-04, avg # of iterations = 3.1 total cpu time spent up to now is 299.3 secs total energy = -1015.77015508 Ry Harris-Foulkes estimate = -1015.77244006 Ry estimated scf accuracy < 0.22640946 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 322.5 secs total energy = -1015.75746601 Ry Harris-Foulkes estimate = -1015.78557042 Ry estimated scf accuracy < 1.59764203 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 344.6 secs total energy = -1015.68138902 Ry Harris-Foulkes estimate = -1015.77226797 Ry estimated scf accuracy < 0.19171161 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 5.0 negative rho (up, down): 1.534E-05 0.000E+00 total cpu time spent up to now is 391.5 secs total energy = -954.69098013 Ry Harris-Foulkes estimate = -1038.25655844 Ry estimated scf accuracy < 89077.29075435 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 8.3 total cpu time spent up to now is 445.4 secs total energy = -1015.58671383 Ry Harris-Foulkes estimate = -1015.48593724 Ry estimated scf accuracy < 9.83969932 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 4.3 total cpu time spent up to now is 477.7 secs total energy = -1015.30522631 Ry Harris-Foulkes estimate = -1015.92710063 Ry estimated scf accuracy < 70.84657527 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.3 total cpu time spent up to now is 506.7 secs total energy = -1015.77035990 Ry Harris-Foulkes estimate = -1015.76094865 Ry estimated scf accuracy < 0.14242515 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 527.8 secs total energy = -1015.76921796 Ry Harris-Foulkes estimate = -1015.77303163 Ry estimated scf accuracy < 0.38462505 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 549.0 secs total energy = -1015.77145773 Ry Harris-Foulkes estimate = -1015.77155925 Ry estimated scf accuracy < 0.15091258 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 568.5 secs total energy = -1015.77110707 Ry Harris-Foulkes estimate = -1015.77178335 Ry estimated scf accuracy < 0.16707646 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 587.6 secs total energy = -1015.77135085 Ry Harris-Foulkes estimate = -1015.77149285 Ry estimated scf accuracy < 0.13376658 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 606.9 secs total energy = -1015.77110104 Ry Harris-Foulkes estimate = -1015.77168931 Ry estimated scf accuracy < 0.15410118 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 626.1 secs total energy = -1015.76755080 Ry Harris-Foulkes estimate = -1015.77140453 Ry estimated scf accuracy < 0.12589060 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 647.9 secs total energy = -1015.76892198 Ry Harris-Foulkes estimate = -1015.77278699 Ry estimated scf accuracy < 0.09708651 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 669.8 secs total energy = -1015.76242017 Ry Harris-Foulkes estimate = -1015.77599174 Ry estimated scf accuracy < 0.59927737 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 692.1 secs total energy = -1015.76389517 Ry Harris-Foulkes estimate = -1015.77646455 Ry estimated scf accuracy < 0.59117324 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 713.9 secs total energy = -1015.77007002 Ry Harris-Foulkes estimate = -1015.77014795 Ry estimated scf accuracy < 0.00031072 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 4.6 total cpu time spent up to now is 747.0 secs total energy = -1015.76969388 Ry Harris-Foulkes estimate = -1015.77054050 Ry estimated scf accuracy < 0.03610483 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 3.6 total cpu time spent up to now is 775.8 secs total energy = -1015.77005815 Ry Harris-Foulkes estimate = -1015.77026084 Ry estimated scf accuracy < 0.00294113 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 3.3 total cpu time spent up to now is 803.1 secs total energy = -1015.77014023 Ry Harris-Foulkes estimate = -1015.77016749 Ry estimated scf accuracy < 0.00107141 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 825.2 secs total energy = -1015.77015074 Ry Harris-Foulkes estimate = -1015.77015856 Ry estimated scf accuracy < 0.00004151 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 2.1 total cpu time spent up to now is 849.0 secs total energy = -1015.77014100 Ry Harris-Foulkes estimate = -1015.77016875 Ry estimated scf accuracy < 0.00138254 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 872.1 secs total energy = -1015.77015347 Ry Harris-Foulkes estimate = -1015.77015479 Ry estimated scf accuracy < 0.00000792 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 3.1 total cpu time spent up to now is 898.3 secs total energy = -1015.77015366 Ry Harris-Foulkes estimate = -1015.77015532 Ry estimated scf accuracy < 0.00003157 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 920.9 secs total energy = -1015.77015430 Ry Harris-Foulkes estimate = -1015.77015454 Ry estimated scf accuracy < 0.00000983 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 942.3 secs total energy = -1015.77015442 Ry Harris-Foulkes estimate = -1015.77015448 Ry estimated scf accuracy < 0.00000143 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.6 total cpu time spent up to now is 965.0 secs total energy = -1015.77015442 Ry Harris-Foulkes estimate = -1015.77015451 Ry estimated scf accuracy < 0.00000365 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 987.0 secs total energy = -1015.77015443 Ry Harris-Foulkes estimate = -1015.77015453 Ry estimated scf accuracy < 0.00000384 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1008.4 secs total energy = -1015.77015447 Ry Harris-Foulkes estimate = -1015.77015449 Ry estimated scf accuracy < 0.00000017 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1031.2 secs total energy = -1015.77015443 Ry Harris-Foulkes estimate = -1015.77015454 Ry estimated scf accuracy < 0.00000562 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1054.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11795 PWs) bands (ev): -16.6816 -16.6816 -16.6692 -16.6692 -15.4806 -15.4806 -15.3328 -15.3328 -13.3592 -13.3592 -13.3509 -13.3509 -12.7790 -12.7790 -12.7715 -12.7715 -5.0249 -5.0249 -5.0188 -5.0188 -5.0140 -5.0140 -4.9989 -4.9989 -4.9953 -4.9953 -4.9849 -4.9849 -4.9664 -4.9664 -4.9562 -4.9562 -4.9558 -4.9558 -4.9352 -4.9352 -4.9288 -4.9288 -4.9178 -4.9178 -2.9665 -2.9665 -2.9625 -2.9625 -2.9069 -2.9069 -2.9018 -2.9018 -2.8678 -2.8678 -2.8660 -2.8660 -2.8378 -2.8378 -2.8240 -2.8240 -2.8215 -2.8215 -2.8127 -2.8127 -2.8117 -2.8117 -2.7845 -2.7845 -2.7778 -2.7778 -2.7564 -2.7564 -2.7353 -2.7353 -2.7233 -2.7233 -2.7211 -2.7211 -2.6985 -2.6985 -1.8446 -1.8446 -1.2165 -1.2165 -0.4364 -0.4364 -0.3930 -0.3930 -0.3073 -0.3073 -0.1450 -0.1450 0.0011 0.0011 0.0940 0.0940 1.5182 1.5182 1.5804 1.5804 1.6068 1.6068 1.7182 1.7182 2.0164 2.0164 2.1125 2.1125 2.9101 2.9101 2.9332 2.9332 3.3639 3.3639 3.4070 3.4070 3.5190 3.5190 3.6868 3.6868 3.9807 3.9807 4.1613 4.1613 4.2111 4.2111 4.3501 4.3501 4.7291 4.7291 4.8098 4.8098 5.0010 5.0010 5.0632 5.0632 5.3202 5.3202 5.5394 5.5394 7.9632 7.9632 8.3496 8.3496 9.4717 9.4717 10.0899 10.0899 10.2506 10.2506 10.8912 10.8912 11.0744 11.0744 11.5495 11.5495 11.6233 11.6233 11.8859 11.8859 11.9268 11.9268 12.1091 12.1091 12.3086 12.3086 12.6028 12.6028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2333 ( 11769 PWs) bands (ev): -16.6792 -16.6792 -16.6701 -16.6701 -15.4809 -15.4809 -15.3328 -15.3328 -13.3592 -13.3592 -13.3522 -13.3522 -12.7807 -12.7807 -12.7749 -12.7749 -5.0253 -5.0253 -5.0179 -5.0179 -5.0115 -5.0115 -4.9947 -4.9947 -4.9928 -4.9928 -4.9817 -4.9817 -4.9666 -4.9666 -4.9593 -4.9593 -4.9464 -4.9464 -4.9367 -4.9367 -4.9274 -4.9274 -4.9141 -4.9141 -2.9560 -2.9560 -2.9343 -2.9343 -2.8945 -2.8945 -2.8864 -2.8864 -2.8702 -2.8702 -2.8608 -2.8608 -2.8449 -2.8449 -2.8359 -2.8359 -2.8262 -2.8262 -2.8103 -2.8103 -2.7955 -2.7955 -2.7842 -2.7842 -2.7735 -2.7735 -2.7548 -2.7548 -2.7386 -2.7386 -2.7253 -2.7253 -2.6974 -2.6974 -2.6884 -2.6884 -1.7707 -1.7707 -1.2691 -1.2691 -0.3912 -0.3912 -0.3548 -0.3548 -0.2851 -0.2851 -0.1679 -0.1679 -0.0242 -0.0242 0.0468 0.0468 1.0505 1.0505 1.1312 1.1312 1.4420 1.4420 1.6356 1.6356 2.2900 2.2900 2.5003 2.5003 2.8959 2.8959 2.9472 2.9472 3.2585 3.2585 3.5718 3.5718 3.6868 3.6868 3.8519 3.8519 3.9973 3.9973 4.1191 4.1191 4.2214 4.2214 4.2827 4.2827 4.5603 4.5603 4.7762 4.7762 4.9795 4.9795 5.1189 5.1189 5.5808 5.5808 5.6849 5.6849 8.3039 8.3039 8.7215 8.7215 9.4437 9.4437 9.8600 9.8600 10.0590 10.0590 10.7196 10.7196 10.9832 10.9832 11.1884 11.1884 11.4783 11.4783 11.7688 11.7688 12.0955 12.0955 12.3479 12.3479 12.4285 12.4285 12.5644 12.5644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4666 ( 11764 PWs) bands (ev): -16.6756 -16.6756 -16.6722 -16.6722 -15.4812 -15.4812 -15.3328 -15.3328 -13.3589 -13.3589 -13.3536 -13.3536 -12.7813 -12.7813 -12.7796 -12.7796 -5.0254 -5.0254 -5.0167 -5.0167 -5.0091 -5.0091 -4.9913 -4.9913 -4.9877 -4.9877 -4.9753 -4.9753 -4.9727 -4.9727 -4.9595 -4.9595 -4.9486 -4.9486 -4.9287 -4.9287 -4.9286 -4.9286 -4.9086 -4.9086 -2.9287 -2.9287 -2.9216 -2.9216 -2.8946 -2.8946 -2.8766 -2.8766 -2.8613 -2.8613 -2.8605 -2.8605 -2.8475 -2.8475 -2.8402 -2.8402 -2.8304 -2.8304 -2.8001 -2.8001 -2.7954 -2.7954 -2.7704 -2.7704 -2.7695 -2.7695 -2.7594 -2.7594 -2.7322 -2.7322 -2.7114 -2.7114 -2.7036 -2.7036 -2.6746 -2.6746 -1.6289 -1.6289 -1.3933 -1.3933 -0.3249 -0.3249 -0.2962 -0.2962 -0.2519 -0.2519 -0.2118 -0.2118 -0.0482 -0.0482 -0.0125 -0.0125 0.7297 0.7297 1.0142 1.0142 1.0329 1.0329 1.6736 1.6736 2.3659 2.3659 2.8738 2.8738 2.9704 2.9704 3.0763 3.0763 3.1658 3.1658 3.2073 3.2073 3.6856 3.6856 3.9922 3.9922 4.0459 4.0459 4.1680 4.1680 4.2515 4.2515 4.3290 4.3290 4.4999 4.4999 4.8132 4.8132 5.0122 5.0122 5.2366 5.2366 5.7304 5.7304 5.7754 5.7754 8.8747 8.8747 8.9467 8.9467 9.2804 9.2804 9.6930 9.6930 10.1716 10.1716 10.3279 10.3279 10.8627 10.8627 11.0159 11.0159 11.4366 11.4366 11.6342 11.6342 12.1273 12.1273 12.3251 12.3251 12.3842 12.3842 12.6177 12.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048-0.1150 ( 11768 PWs) bands (ev): -16.6790 -16.6790 -16.6702 -16.6702 -15.4809 -15.4809 -15.3328 -15.3328 -13.3601 -13.3601 -13.3539 -13.3539 -12.7817 -12.7817 -12.7710 -12.7710 -5.0245 -5.0245 -5.0176 -5.0176 -5.0119 -5.0119 -4.9974 -4.9974 -4.9911 -4.9911 -4.9820 -4.9820 -4.9685 -4.9685 -4.9574 -4.9574 -4.9473 -4.9473 -4.9395 -4.9395 -4.9272 -4.9272 -4.9108 -4.9108 -2.9573 -2.9573 -2.9312 -2.9312 -2.9043 -2.9043 -2.8839 -2.8839 -2.8726 -2.8726 -2.8624 -2.8624 -2.8415 -2.8415 -2.8340 -2.8340 -2.8314 -2.8314 -2.8106 -2.8106 -2.7984 -2.7984 -2.7815 -2.7815 -2.7668 -2.7668 -2.7590 -2.7590 -2.7431 -2.7431 -2.7145 -2.7145 -2.6986 -2.6986 -2.6873 -2.6873 -1.7648 -1.7648 -1.2728 -1.2728 -0.4298 -0.4298 -0.3531 -0.3531 -0.2607 -0.2607 -0.1682 -0.1682 -0.0374 -0.0374 0.0474 0.0474 1.0122 1.0122 1.1917 1.1917 1.4835 1.4835 1.6265 1.6265 2.2648 2.2648 2.5537 2.5537 2.9010 2.9010 2.9400 2.9400 3.2728 3.2728 3.5696 3.5696 3.6862 3.6862 3.8250 3.8250 3.9926 3.9926 4.0788 4.0788 4.2040 4.2040 4.3531 4.3531 4.5305 4.5305 4.7432 4.7432 4.9961 4.9961 5.1028 5.1028 5.5662 5.5662 5.6802 5.6802 8.2976 8.2976 8.7113 8.7113 9.4310 9.4310 9.8468 9.8468 10.1013 10.1013 10.7169 10.7169 11.0567 11.0567 11.1773 11.1773 11.3990 11.3990 11.8398 11.8398 12.0616 12.0616 12.3496 12.3496 12.4505 12.4505 12.5818 12.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 0.1183 ( 11780 PWs) bands (ev): -16.6796 -16.6796 -16.6695 -16.6695 -15.4810 -15.4810 -15.3328 -15.3328 -13.3601 -13.3601 -13.3530 -13.3530 -12.7799 -12.7799 -12.7742 -12.7742 -5.0248 -5.0248 -5.0167 -5.0167 -5.0128 -5.0128 -4.9964 -4.9964 -4.9908 -4.9908 -4.9835 -4.9835 -4.9680 -4.9680 -4.9583 -4.9583 -4.9500 -4.9500 -4.9358 -4.9358 -4.9238 -4.9238 -4.9134 -4.9134 -2.9603 -2.9603 -2.9300 -2.9300 -2.8973 -2.8973 -2.8909 -2.8909 -2.8714 -2.8714 -2.8642 -2.8642 -2.8458 -2.8458 -2.8287 -2.8287 -2.8248 -2.8248 -2.8128 -2.8128 -2.7962 -2.7962 -2.7863 -2.7863 -2.7742 -2.7742 -2.7517 -2.7517 -2.7361 -2.7361 -2.7204 -2.7204 -2.7014 -2.7014 -2.6852 -2.6852 -1.7774 -1.7774 -1.2549 -1.2549 -0.3753 -0.3753 -0.3594 -0.3594 -0.3016 -0.3016 -0.1610 -0.1610 -0.0348 -0.0348 0.0530 0.0530 1.1058 1.1058 1.1547 1.1547 1.4075 1.4075 1.5925 1.5925 2.1927 2.1927 2.5816 2.5816 2.9076 2.9076 2.9407 2.9407 3.2518 3.2518 3.5443 3.5443 3.6859 3.6859 3.8882 3.8882 3.9910 3.9910 4.0240 4.0240 4.2631 4.2631 4.3392 4.3392 4.5950 4.5950 4.7660 4.7660 5.0192 5.0192 5.1185 5.1185 5.5303 5.5303 5.6554 5.6554 8.3083 8.3083 8.7361 8.7361 9.4243 9.4243 9.8804 9.8804 10.0670 10.0670 10.7576 10.7576 10.9911 10.9911 11.1719 11.1719 11.4432 11.4432 11.8039 11.8039 12.0506 12.0506 12.3639 12.3639 12.4650 12.4650 12.5766 12.5767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048-0.5816 ( 11776 PWs) bands (ev): -16.6766 -16.6766 -16.6710 -16.6710 -15.4814 -15.4814 -15.3328 -15.3328 -13.3597 -13.3597 -13.3546 -13.3546 -12.7808 -12.7808 -12.7784 -12.7784 -5.0250 -5.0250 -5.0152 -5.0152 -5.0105 -5.0105 -4.9924 -4.9924 -4.9855 -4.9855 -4.9790 -4.9790 -4.9675 -4.9675 -4.9649 -4.9649 -4.9462 -4.9462 -4.9383 -4.9383 -4.9181 -4.9181 -4.9095 -4.9095 -2.9320 -2.9320 -2.9173 -2.9173 -2.8925 -2.8925 -2.8760 -2.8760 -2.8708 -2.8708 -2.8526 -2.8526 -2.8480 -2.8480 -2.8382 -2.8382 -2.8308 -2.8308 -2.8145 -2.8145 -2.7870 -2.7870 -2.7823 -2.7823 -2.7661 -2.7661 -2.7466 -2.7466 -2.7355 -2.7355 -2.7189 -2.7189 -2.6871 -2.6871 -2.6839 -2.6839 -1.6488 -1.6488 -1.3667 -1.3667 -0.3649 -0.3649 -0.3032 -0.3032 -0.2082 -0.2082 -0.1980 -0.1980 -0.0742 -0.0742 0.0020 0.0020 0.7286 0.7286 0.9418 0.9418 1.2379 1.2379 1.5886 1.5886 2.2830 2.2830 2.7597 2.7597 2.9066 2.9066 2.9536 2.9536 3.1389 3.1389 3.6801 3.6801 3.8116 3.8116 3.8743 3.8743 3.9786 3.9786 4.0787 4.0787 4.2365 4.2365 4.3383 4.3383 4.6259 4.6259 4.7905 4.7905 5.0140 5.0140 5.2498 5.2498 5.6573 5.6573 5.7084 5.7084 8.8269 8.8269 9.2485 9.2485 9.4429 9.4429 9.6998 9.6998 9.8181 9.8181 10.2740 10.2740 10.6067 10.6067 11.0859 11.0859 11.4970 11.4970 11.8603 11.8603 12.1964 12.1964 12.3446 12.3446 12.4743 12.4743 12.5755 12.5755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048-0.3483 ( 11780 PWs) bands (ev): -16.6752 -16.6752 -16.6725 -16.6725 -15.4813 -15.4813 -15.3328 -15.3328 -13.3595 -13.3595 -13.3558 -13.3558 -12.7837 -12.7837 -12.7743 -12.7743 -5.0248 -5.0248 -5.0161 -5.0161 -5.0092 -5.0092 -4.9925 -4.9925 -4.9895 -4.9895 -4.9778 -4.9778 -4.9647 -4.9647 -4.9579 -4.9579 -4.9519 -4.9519 -4.9406 -4.9406 -4.9213 -4.9213 -4.9066 -4.9066 -2.9328 -2.9328 -2.9152 -2.9152 -2.8878 -2.8878 -2.8785 -2.8785 -2.8700 -2.8700 -2.8561 -2.8561 -2.8485 -2.8485 -2.8413 -2.8413 -2.8288 -2.8288 -2.8082 -2.8082 -2.7908 -2.7908 -2.7838 -2.7838 -2.7689 -2.7689 -2.7521 -2.7521 -2.7299 -2.7299 -2.7179 -2.7179 -2.6870 -2.6870 -2.6834 -2.6834 -1.6145 -1.6145 -1.4075 -1.4075 -0.4148 -0.4148 -0.2886 -0.2886 -0.2189 -0.2189 -0.1721 -0.1721 -0.0606 -0.0606 -0.0150 -0.0150 0.7317 0.7317 0.9147 0.9147 1.2682 1.2682 1.6283 1.6283 2.3425 2.3425 2.7835 2.7835 2.9098 2.9098 2.9407 2.9407 3.1149 3.1149 3.6800 3.6800 3.7959 3.7959 3.9002 3.9002 3.9865 3.9865 4.0929 4.0929 4.2079 4.2079 4.3397 4.3397 4.5437 4.5437 4.8242 4.8242 4.9238 4.9238 5.2602 5.2602 5.6687 5.6687 5.7449 5.7449 8.8019 8.8019 9.2320 9.2320 9.4384 9.4384 9.7024 9.7024 9.8312 9.8312 10.2858 10.2858 10.5590 10.5590 11.0961 11.0961 11.5749 11.5749 11.8203 11.8203 12.2020 12.2020 12.3570 12.3570 12.4412 12.4412 12.6461 12.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4097 0.2300 ( 11772 PWs) bands (ev): -16.6745 -16.6745 -16.6731 -16.6731 -15.4813 -15.4813 -15.3328 -15.3328 -13.3596 -13.3596 -13.3583 -13.3583 -12.7841 -12.7841 -12.7709 -12.7709 -5.0238 -5.0238 -5.0156 -5.0156 -5.0113 -5.0113 -4.9908 -4.9908 -4.9904 -4.9904 -4.9771 -4.9771 -4.9720 -4.9720 -4.9551 -4.9551 -4.9520 -4.9520 -4.9356 -4.9356 -4.9271 -4.9271 -4.9029 -4.9029 -2.9266 -2.9266 -2.9206 -2.9206 -2.9039 -2.9039 -2.8808 -2.8808 -2.8659 -2.8659 -2.8578 -2.8578 -2.8474 -2.8474 -2.8336 -2.8336 -2.8292 -2.8292 -2.8114 -2.8114 -2.8011 -2.8011 -2.7750 -2.7750 -2.7651 -2.7651 -2.7574 -2.7574 -2.7184 -2.7184 -2.7089 -2.7089 -2.7017 -2.7017 -2.6770 -2.6770 -1.6037 -1.6037 -1.4149 -1.4149 -0.4128 -0.4128 -0.2880 -0.2880 -0.2179 -0.2179 -0.1984 -0.1984 -0.0706 -0.0706 -0.0087 -0.0087 0.6959 0.6959 1.0456 1.0456 1.1488 1.1488 1.6461 1.6461 2.3926 2.3926 2.8767 2.8767 2.9681 2.9681 3.0833 3.0833 3.1859 3.1859 3.2649 3.2649 3.6848 3.6848 3.8682 3.8682 4.1106 4.1106 4.1998 4.1998 4.2538 4.2538 4.3510 4.3510 4.3695 4.3695 4.7895 4.7895 4.9542 4.9542 5.2936 5.2936 5.7065 5.7065 5.7387 5.7387 8.8663 8.8663 8.9199 8.9199 9.2632 9.2632 9.6957 9.6957 10.1690 10.1690 10.4257 10.4257 10.8390 10.8390 11.0909 11.0909 11.4244 11.4244 11.5799 11.5799 12.1535 12.1535 12.3673 12.3673 12.4240 12.4240 12.6459 12.6459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4097 0.4633 ( 11784 PWs) bands (ev): -16.6763 -16.6763 -16.6712 -16.6712 -15.4814 -15.4814 -15.3328 -15.3328 -13.3604 -13.3604 -13.3565 -13.3565 -12.7828 -12.7828 -12.7735 -12.7735 -5.0244 -5.0244 -5.0145 -5.0145 -5.0104 -5.0104 -4.9946 -4.9946 -4.9873 -4.9873 -4.9803 -4.9803 -4.9658 -4.9658 -4.9589 -4.9589 -4.9524 -4.9524 -4.9390 -4.9390 -4.9200 -4.9200 -4.9053 -4.9053 -2.9355 -2.9355 -2.9125 -2.9125 -2.8933 -2.8933 -2.8766 -2.8766 -2.8675 -2.8675 -2.8610 -2.8610 -2.8521 -2.8521 -2.8421 -2.8421 -2.8260 -2.8260 -2.8146 -2.8146 -2.7919 -2.7919 -2.7818 -2.7818 -2.7614 -2.7614 -2.7470 -2.7470 -2.7379 -2.7379 -2.7099 -2.7099 -2.6876 -2.6876 -2.6831 -2.6831 -1.6365 -1.6365 -1.3769 -1.3769 -0.4009 -0.4009 -0.3010 -0.3010 -0.2049 -0.2049 -0.1881 -0.1881 -0.0851 -0.0851 0.0021 0.0021 0.8165 0.8165 0.8578 0.8578 1.2783 1.2783 1.5975 1.5975 2.3023 2.3023 2.7585 2.7585 2.8999 2.8999 2.9598 2.9598 3.1505 3.1505 3.6792 3.6792 3.8302 3.8302 3.8513 3.8513 3.9601 3.9601 4.0724 4.0724 4.2344 4.2344 4.3751 4.3751 4.6055 4.6055 4.7883 4.7883 4.9435 4.9435 5.2706 5.2706 5.6592 5.6592 5.6897 5.6897 8.8187 8.8187 9.1978 9.1978 9.4365 9.4365 9.7065 9.7065 9.8376 9.8376 10.3320 10.3320 10.6061 10.6061 11.0932 11.0932 11.5396 11.5396 11.8528 11.8528 12.1903 12.1903 12.3549 12.3549 12.4309 12.4309 12.6209 12.6209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4097-0.2365 ( 11752 PWs) bands (ev): -16.6772 -16.6772 -16.6702 -16.6702 -15.4815 -15.4815 -15.3328 -15.3328 -13.3607 -13.3607 -13.3553 -13.3553 -12.7802 -12.7802 -12.7774 -12.7774 -5.0249 -5.0249 -5.0128 -5.0128 -5.0118 -5.0118 -4.9943 -4.9943 -4.9860 -4.9860 -4.9804 -4.9804 -4.9710 -4.9710 -4.9583 -4.9583 -4.9538 -4.9538 -4.9326 -4.9326 -4.9174 -4.9174 -4.9085 -4.9085 -2.9272 -2.9272 -2.9216 -2.9216 -2.9064 -2.9064 -2.8765 -2.8765 -2.8670 -2.8670 -2.8574 -2.8574 -2.8512 -2.8512 -2.8324 -2.8324 -2.8262 -2.8262 -2.8068 -2.8068 -2.8029 -2.8029 -2.7785 -2.7785 -2.7630 -2.7630 -2.7452 -2.7452 -2.7248 -2.7248 -2.7129 -2.7129 -2.7049 -2.7049 -2.6752 -2.6752 -1.6674 -1.6674 -1.3370 -1.3370 -0.3301 -0.3301 -0.3147 -0.3147 -0.2342 -0.2342 -0.1898 -0.1898 -0.0857 -0.0857 0.0049 0.0049 0.8244 0.8244 0.9314 0.9314 1.0727 1.0727 1.6211 1.6211 2.2709 2.2709 2.8834 2.8834 2.9785 2.9785 3.1172 3.1172 3.1497 3.1497 3.2467 3.2467 3.6849 3.6849 3.8541 3.8541 4.0186 4.0186 4.2872 4.2872 4.2973 4.2973 4.3491 4.3491 4.4678 4.4678 4.8902 4.8902 4.9872 4.9872 5.3247 5.3247 5.6513 5.6513 5.6745 5.6745 8.9218 8.9218 8.9963 8.9963 9.2167 9.2167 9.6952 9.6952 10.2280 10.2280 10.3654 10.3654 10.8195 10.8195 11.0350 11.0350 11.4745 11.4745 11.6045 11.6045 12.0990 12.0990 12.3267 12.3267 12.4072 12.4072 12.5698 12.5698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 11776 PWs) bands (ev): -16.6796 -16.6796 -16.6708 -16.6708 -15.4594 -15.4594 -15.3549 -15.3549 -13.3576 -13.3576 -13.3517 -13.3517 -12.7774 -12.7774 -12.7721 -12.7721 -5.0247 -5.0247 -5.0186 -5.0186 -5.0114 -5.0114 -5.0036 -5.0036 -4.9927 -4.9927 -4.9865 -4.9865 -4.9690 -4.9690 -4.9616 -4.9616 -4.9531 -4.9531 -4.9456 -4.9456 -4.9147 -4.9147 -4.9111 -4.9111 -2.9581 -2.9581 -2.9475 -2.9475 -2.9126 -2.9126 -2.8973 -2.8973 -2.8886 -2.8886 -2.8712 -2.8712 -2.8428 -2.8428 -2.8298 -2.8298 -2.8166 -2.8166 -2.8058 -2.8058 -2.7948 -2.7948 -2.7821 -2.7821 -2.7691 -2.7691 -2.7576 -2.7576 -2.7491 -2.7491 -2.7175 -2.7175 -2.7144 -2.7144 -2.7036 -2.7036 -1.7970 -1.7970 -1.3648 -1.3648 -0.3969 -0.3969 -0.3664 -0.3664 -0.2408 -0.2408 -0.2277 -0.2277 -0.0543 -0.0543 0.0488 0.0488 1.5579 1.5579 1.6257 1.6257 1.7303 1.7303 1.8427 1.8427 1.8989 1.8989 1.9816 1.9816 2.9450 2.9450 2.9516 2.9516 3.2222 3.2222 3.2556 3.2556 3.5055 3.5055 3.5222 3.5222 4.0174 4.0174 4.0918 4.0918 4.2118 4.2118 4.2489 4.2489 4.9920 4.9920 5.1032 5.1032 5.1435 5.1435 5.2424 5.2424 5.3932 5.3932 5.5146 5.5146 8.0706 8.0706 8.5880 8.5880 9.6124 9.6124 9.6892 9.6892 10.0440 10.0440 10.4422 10.4422 10.6370 10.6370 11.4249 11.4249 11.6558 11.6558 12.0202 12.0202 12.2302 12.2302 12.3749 12.3749 12.4061 12.4061 12.6042 12.6042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2333 ( 11781 PWs) bands (ev): -16.6777 -16.6777 -16.6713 -16.6713 -15.4597 -15.4597 -15.3550 -15.3550 -13.3577 -13.3577 -13.3528 -13.3528 -12.7794 -12.7794 -12.7753 -12.7753 -5.0241 -5.0241 -5.0176 -5.0176 -5.0096 -5.0096 -4.9998 -4.9998 -4.9909 -4.9909 -4.9831 -4.9831 -4.9684 -4.9684 -4.9614 -4.9614 -4.9512 -4.9512 -4.9366 -4.9366 -4.9183 -4.9183 -4.9096 -4.9096 -2.9455 -2.9455 -2.9247 -2.9247 -2.9041 -2.9041 -2.8923 -2.8923 -2.8729 -2.8729 -2.8634 -2.8634 -2.8450 -2.8450 -2.8336 -2.8336 -2.8192 -2.8192 -2.8082 -2.8082 -2.7913 -2.7913 -2.7835 -2.7835 -2.7617 -2.7617 -2.7542 -2.7542 -2.7381 -2.7381 -2.7251 -2.7251 -2.7053 -2.7053 -2.6907 -2.6907 -1.7255 -1.7255 -1.3692 -1.3692 -0.4266 -0.4266 -0.3379 -0.3379 -0.2992 -0.2992 -0.2008 -0.2008 -0.0649 -0.0649 0.0188 0.0188 1.1896 1.1896 1.2239 1.2239 1.5155 1.5155 1.6999 1.6999 2.0303 2.0303 2.2228 2.2228 2.9804 2.9804 3.0159 3.0159 3.2364 3.2364 3.4125 3.4125 3.6119 3.6119 3.6437 3.6437 4.0854 4.0854 4.1348 4.1348 4.2727 4.2727 4.3652 4.3652 4.8046 4.8046 4.9831 4.9831 5.1741 5.1741 5.2344 5.2344 5.6265 5.6265 5.6843 5.6843 8.3338 8.3338 8.8866 8.8866 9.3962 9.3962 9.6657 9.6657 9.7849 9.7849 10.4894 10.4894 10.6616 10.6616 11.3047 11.3047 11.4776 11.4776 11.8998 11.8998 12.0506 12.0506 12.3218 12.3218 12.5516 12.5516 12.6461 12.6461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.4666 ( 11806 PWs) bands (ev): -16.6749 -16.6749 -16.6725 -16.6725 -15.4600 -15.4600 -15.3550 -15.3550 -13.3577 -13.3577 -13.3540 -13.3540 -12.7806 -12.7806 -12.7794 -12.7794 -5.0236 -5.0236 -5.0164 -5.0164 -5.0076 -5.0076 -4.9969 -4.9969 -4.9861 -4.9861 -4.9768 -4.9768 -4.9718 -4.9718 -4.9649 -4.9649 -4.9452 -4.9452 -4.9344 -4.9344 -4.9182 -4.9182 -4.9070 -4.9070 -2.9228 -2.9228 -2.9120 -2.9120 -2.9031 -2.9031 -2.8883 -2.8883 -2.8676 -2.8676 -2.8565 -2.8565 -2.8450 -2.8450 -2.8258 -2.8258 -2.8206 -2.8206 -2.8059 -2.8059 -2.7799 -2.7799 -2.7752 -2.7752 -2.7638 -2.7638 -2.7469 -2.7469 -2.7435 -2.7435 -2.7140 -2.7140 -2.7054 -2.7054 -2.6828 -2.6828 -1.5972 -1.5972 -1.4247 -1.4247 -0.4372 -0.4372 -0.3842 -0.3842 -0.2863 -0.2863 -0.2027 -0.2027 -0.0450 -0.0450 -0.0380 -0.0380 0.9184 0.9184 1.1089 1.1089 1.1551 1.1551 1.7319 1.7319 1.9360 1.9360 2.4106 2.4106 3.0692 3.0692 3.0866 3.0866 3.1846 3.1846 3.4295 3.4295 3.6339 3.6339 3.7054 3.7054 4.1159 4.1159 4.1430 4.1430 4.4693 4.4693 4.5601 4.5601 4.7025 4.7025 4.9589 4.9589 5.1082 5.1082 5.3533 5.3533 5.7548 5.7548 5.7960 5.7960 8.6076 8.6076 8.9975 8.9975 9.4385 9.4385 9.5077 9.5077 9.9222 9.9222 10.3165 10.3165 10.6675 10.6675 11.0810 11.0810 11.3468 11.3468 11.8261 11.8261 12.0581 12.0581 12.2601 12.2601 12.4801 12.4801 12.6056 12.6056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048-0.1150 ( 11763 PWs) bands (ev): -16.6775 -16.6775 -16.6713 -16.6713 -15.4597 -15.4597 -15.3550 -15.3550 -13.3588 -13.3588 -13.3544 -13.3544 -12.7797 -12.7797 -12.7721 -12.7721 -5.0242 -5.0242 -5.0171 -5.0171 -5.0099 -5.0099 -5.0007 -5.0007 -4.9907 -4.9907 -4.9834 -4.9834 -4.9700 -4.9700 -4.9621 -4.9621 -4.9469 -4.9469 -4.9413 -4.9413 -4.9170 -4.9170 -4.9082 -4.9082 -2.9469 -2.9469 -2.9232 -2.9232 -2.9091 -2.9091 -2.8958 -2.8958 -2.8765 -2.8765 -2.8598 -2.8598 -2.8474 -2.8474 -2.8325 -2.8325 -2.8207 -2.8207 -2.8080 -2.8080 -2.7882 -2.7882 -2.7797 -2.7797 -2.7625 -2.7625 -2.7524 -2.7524 -2.7417 -2.7417 -2.7217 -2.7217 -2.7047 -2.7047 -2.6889 -2.6889 -1.7207 -1.7207 -1.3705 -1.3705 -0.4296 -0.4296 -0.3783 -0.3783 -0.2897 -0.2897 -0.1841 -0.1841 -0.0864 -0.0864 0.0276 0.0276 1.1601 1.1601 1.2776 1.2776 1.5563 1.5563 1.6973 1.6973 2.0242 2.0242 2.2472 2.2472 2.9638 2.9638 3.0284 3.0284 3.2280 3.2280 3.4292 3.4292 3.5968 3.5968 3.6218 3.6218 4.1268 4.1268 4.1878 4.1878 4.2566 4.2566 4.3017 4.3017 4.8036 4.8036 4.9100 4.9100 5.1761 5.1761 5.2485 5.2485 5.6103 5.6103 5.6846 5.6846 8.3280 8.3280 8.8675 8.8675 9.3968 9.3968 9.6723 9.6723 9.7902 9.7902 10.5148 10.5148 10.6847 10.6847 11.3001 11.3001 11.5306 11.5306 11.8798 11.8798 12.0530 12.0530 12.3384 12.3384 12.5499 12.5499 12.6800 12.6800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 0.1183 ( 11760 PWs) bands (ev): -16.6779 -16.6779 -16.6708 -16.6708 -15.4598 -15.4598 -15.3550 -15.3550 -13.3586 -13.3586 -13.3536 -13.3536 -12.7786 -12.7786 -12.7745 -12.7745 -5.0240 -5.0240 -5.0160 -5.0160 -5.0099 -5.0099 -5.0015 -5.0015 -4.9899 -4.9899 -4.9849 -4.9849 -4.9694 -4.9694 -4.9599 -4.9599 -4.9521 -4.9521 -4.9399 -4.9399 -4.9142 -4.9142 -4.9089 -4.9089 -2.9489 -2.9489 -2.9238 -2.9238 -2.9060 -2.9060 -2.8946 -2.8946 -2.8728 -2.8728 -2.8628 -2.8628 -2.8472 -2.8472 -2.8314 -2.8314 -2.8203 -2.8203 -2.8116 -2.8116 -2.7900 -2.7900 -2.7801 -2.7801 -2.7676 -2.7676 -2.7494 -2.7494 -2.7368 -2.7368 -2.7231 -2.7231 -2.7037 -2.7037 -2.6893 -2.6893 -1.7309 -1.7309 -1.3620 -1.3620 -0.4148 -0.4148 -0.3387 -0.3387 -0.2597 -0.2597 -0.2349 -0.2349 -0.0690 -0.0690 0.0112 0.0112 1.2278 1.2278 1.2560 1.2560 1.4829 1.4829 1.6592 1.6592 1.9782 1.9782 2.2617 2.2617 2.9666 2.9666 3.0273 3.0273 3.2086 3.2086 3.4299 3.4299 3.6272 3.6272 3.6495 3.6495 4.0397 4.0397 4.0957 4.0957 4.3298 4.3298 4.3729 4.3729 4.8828 4.8828 4.9821 4.9821 5.1556 5.1556 5.2457 5.2457 5.5803 5.5803 5.6578 5.6578 8.3306 8.3306 8.8884 8.8884 9.4315 9.4315 9.6601 9.6601 9.7765 9.7765 10.4815 10.4815 10.6934 10.6934 11.3366 11.3366 11.5033 11.5033 11.8755 11.8755 12.0642 12.0642 12.3018 12.3018 12.5640 12.5640 12.6835 12.6835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048-0.5816 ( 11793 PWs) bands (ev): -16.6756 -16.6756 -16.6716 -16.6716 -15.4600 -15.4600 -15.3550 -15.3550 -13.3585 -13.3585 -13.3549 -13.3549 -12.7800 -12.7800 -12.7783 -12.7783 -5.0233 -5.0233 -5.0150 -5.0150 -5.0076 -5.0076 -4.9982 -4.9982 -4.9854 -4.9854 -4.9796 -4.9796 -4.9691 -4.9691 -4.9636 -4.9636 -4.9502 -4.9502 -4.9359 -4.9359 -4.9161 -4.9161 -4.9047 -4.9047 -2.9234 -2.9234 -2.9133 -2.9133 -2.9021 -2.9021 -2.8838 -2.8838 -2.8673 -2.8673 -2.8566 -2.8566 -2.8430 -2.8430 -2.8348 -2.8348 -2.8203 -2.8203 -2.8049 -2.8049 -2.7885 -2.7885 -2.7709 -2.7709 -2.7664 -2.7664 -2.7459 -2.7459 -2.7333 -2.7333 -2.7238 -2.7238 -2.6942 -2.6942 -2.6885 -2.6885 -1.6141 -1.6141 -1.4062 -1.4062 -0.4394 -0.4394 -0.3677 -0.3677 -0.3090 -0.3090 -0.1712 -0.1712 -0.0687 -0.0687 -0.0318 -0.0318 0.9192 0.9192 1.1253 1.1253 1.2652 1.2652 1.5530 1.5530 2.0807 2.0807 2.2450 2.2450 3.0336 3.0336 3.0756 3.0756 3.1610 3.1610 3.4836 3.4836 3.7125 3.7125 3.7813 3.7813 4.0118 4.0118 4.1858 4.1858 4.4717 4.4717 4.5606 4.5606 4.7267 4.7267 4.9673 4.9673 5.1131 5.1131 5.3929 5.3929 5.6796 5.6796 5.7203 5.7203 8.7481 8.7481 9.1046 9.1046 9.2390 9.2390 9.5915 9.5915 9.8004 9.8004 10.3280 10.3280 10.7892 10.7892 11.0600 11.0600 11.4173 11.4173 11.6468 11.6468 12.0576 12.0576 12.3510 12.3510 12.4864 12.4864 12.5944 12.5944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048-0.3483 ( 11798 PWs) bands (ev): -16.6746 -16.6746 -16.6727 -16.6727 -15.4600 -15.4600 -15.3550 -15.3550 -13.3585 -13.3585 -13.3559 -13.3559 -12.7818 -12.7818 -12.7752 -12.7752 -5.0235 -5.0235 -5.0161 -5.0161 -5.0071 -5.0071 -4.9977 -4.9977 -4.9869 -4.9869 -4.9799 -4.9799 -4.9706 -4.9706 -4.9565 -4.9565 -4.9490 -4.9490 -4.9414 -4.9414 -4.9155 -4.9155 -4.9054 -4.9054 -2.9245 -2.9245 -2.9134 -2.9134 -2.8960 -2.8960 -2.8898 -2.8898 -2.8720 -2.8720 -2.8532 -2.8532 -2.8460 -2.8460 -2.8286 -2.8286 -2.8210 -2.8210 -2.7990 -2.7990 -2.7875 -2.7875 -2.7766 -2.7766 -2.7682 -2.7682 -2.7461 -2.7461 -2.7348 -2.7348 -2.7220 -2.7220 -2.6938 -2.6938 -2.6888 -2.6888 -1.5869 -1.5869 -1.4326 -1.4326 -0.4411 -0.4411 -0.3937 -0.3937 -0.3579 -0.3579 -0.1392 -0.1392 -0.0862 -0.0862 -0.0061 -0.0061 0.9342 0.9342 1.0904 1.0904 1.3020 1.3020 1.6010 1.6010 2.0891 2.0891 2.2622 2.2622 3.0242 3.0242 3.1023 3.1023 3.1610 3.1610 3.4836 3.4836 3.6748 3.6748 3.7574 3.7574 4.0934 4.0934 4.2435 4.2435 4.4586 4.4586 4.5245 4.5245 4.6206 4.6206 4.9374 4.9374 5.0701 5.0701 5.4071 5.4071 5.6953 5.6953 5.7532 5.7532 8.7469 8.7469 9.0976 9.0976 9.2411 9.2411 9.5417 9.5417 9.8275 9.8275 10.3130 10.3130 10.7871 10.7871 11.0909 11.0909 11.4194 11.4194 11.6487 11.6487 12.0582 12.0582 12.3474 12.3474 12.4989 12.4989 12.6024 12.6024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4097 0.2300 ( 11788 PWs) bands (ev): -16.6741 -16.6741 -16.6731 -16.6731 -15.4600 -15.4600 -15.3550 -15.3550 -13.3590 -13.3590 -13.3581 -13.3581 -12.7817 -12.7817 -12.7723 -12.7723 -5.0234 -5.0234 -5.0155 -5.0155 -5.0086 -5.0086 -4.9973 -4.9973 -4.9888 -4.9888 -4.9800 -4.9800 -4.9694 -4.9694 -4.9609 -4.9609 -4.9467 -4.9467 -4.9393 -4.9393 -4.9173 -4.9173 -4.9032 -4.9032 -2.9208 -2.9208 -2.9162 -2.9162 -2.9097 -2.9097 -2.8902 -2.8902 -2.8720 -2.8720 -2.8570 -2.8570 -2.8476 -2.8476 -2.8229 -2.8229 -2.8219 -2.8219 -2.7986 -2.7986 -2.7878 -2.7878 -2.7716 -2.7716 -2.7653 -2.7653 -2.7486 -2.7486 -2.7286 -2.7286 -2.7128 -2.7128 -2.7057 -2.7057 -2.6846 -2.6846 -1.5767 -1.5767 -1.4381 -1.4381 -0.4399 -0.4399 -0.4016 -0.4016 -0.3670 -0.3670 -0.1402 -0.1402 -0.1104 -0.1104 0.0067 0.0067 0.9098 0.9098 1.1428 1.1428 1.2415 1.2415 1.7083 1.7083 1.9959 1.9959 2.3802 2.3802 3.0646 3.0646 3.0816 3.0816 3.2091 3.2091 3.4572 3.4572 3.6264 3.6264 3.6640 3.6640 4.1969 4.1969 4.2580 4.2580 4.3790 4.3790 4.5344 4.5344 4.5713 4.5713 4.9433 4.9433 5.0295 5.0295 5.4120 5.4120 5.7409 5.7409 5.7549 5.7549 8.5924 8.5924 8.9675 8.9675 9.4537 9.4537 9.4997 9.4997 9.9544 9.9544 10.3574 10.3574 10.7062 10.7062 11.1395 11.1395 11.3789 11.3789 11.8198 11.8198 12.1180 12.1180 12.2490 12.2490 12.4425 12.4425 12.6228 12.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4097 0.4633 ( 11783 PWs) bands (ev): -16.6753 -16.6753 -16.6717 -16.6717 -15.4600 -15.4600 -15.3550 -15.3550 -13.3595 -13.3595 -13.3567 -13.3567 -12.7810 -12.7810 -12.7744 -12.7744 -5.0233 -5.0233 -5.0137 -5.0137 -5.0077 -5.0077 -5.0000 -5.0000 -4.9872 -4.9872 -4.9808 -4.9808 -4.9692 -4.9692 -4.9572 -4.9572 -4.9502 -4.9502 -4.9429 -4.9429 -4.9136 -4.9136 -4.9035 -4.9035 -2.9256 -2.9256 -2.9133 -2.9133 -2.8984 -2.8984 -2.8885 -2.8885 -2.8717 -2.8717 -2.8588 -2.8588 -2.8475 -2.8475 -2.8318 -2.8318 -2.8211 -2.8211 -2.8009 -2.8009 -2.7886 -2.7886 -2.7713 -2.7713 -2.7619 -2.7619 -2.7500 -2.7500 -2.7343 -2.7343 -2.7174 -2.7174 -2.6929 -2.6929 -2.6883 -2.6883 -1.6042 -1.6042 -1.4123 -1.4123 -0.4426 -0.4426 -0.3810 -0.3810 -0.3389 -0.3389 -0.1377 -0.1377 -0.1123 -0.1123 -0.0089 -0.0089 0.9979 0.9979 1.0472 1.0472 1.3131 1.3131 1.5644 1.5644 2.1038 2.1038 2.2299 2.2299 3.0020 3.0020 3.0995 3.0995 3.1714 3.1714 3.4892 3.4892 3.6952 3.6952 3.7762 3.7762 4.0384 4.0384 4.2176 4.2176 4.4757 4.4757 4.5379 4.5379 4.6828 4.6828 4.9605 4.9605 5.0728 5.0728 5.3902 5.3902 5.6856 5.6856 5.7050 5.7050 8.7435 8.7435 9.0694 9.0694 9.2547 9.2547 9.5742 9.5742 9.8063 9.8063 10.3732 10.3732 10.8271 10.8271 11.0696 11.0696 11.4476 11.4476 11.6484 11.6484 12.0718 12.0718 12.3828 12.3828 12.4926 12.4926 12.5913 12.5914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4097-0.2365 ( 11768 PWs) bands (ev): -16.6760 -16.6760 -16.6710 -16.6710 -15.4601 -15.4601 -15.3550 -15.3550 -13.3595 -13.3595 -13.3557 -13.3557 -12.7793 -12.7793 -12.7774 -12.7774 -5.0234 -5.0234 -5.0122 -5.0122 -5.0076 -5.0076 -5.0005 -5.0005 -4.9868 -4.9868 -4.9832 -4.9832 -4.9683 -4.9683 -4.9596 -4.9596 -4.9511 -4.9511 -4.9401 -4.9401 -4.9097 -4.9097 -4.9060 -4.9060 -2.9217 -2.9217 -2.9170 -2.9170 -2.9077 -2.9077 -2.8892 -2.8892 -2.8654 -2.8654 -2.8559 -2.8559 -2.8477 -2.8477 -2.8275 -2.8275 -2.8187 -2.8187 -2.8115 -2.8115 -2.7853 -2.7853 -2.7728 -2.7728 -2.7646 -2.7646 -2.7397 -2.7397 -2.7319 -2.7319 -2.7171 -2.7171 -2.7049 -2.7049 -2.6829 -2.6829 -1.6279 -1.6279 -1.3880 -1.3880 -0.4328 -0.4328 -0.3488 -0.3488 -0.2882 -0.2882 -0.1855 -0.1855 -0.0823 -0.0823 -0.0403 -0.0403 0.9852 0.9852 1.0543 1.0543 1.1849 1.1849 1.6811 1.6811 1.8960 1.8960 2.4131 2.4131 3.0573 3.0573 3.0779 3.0779 3.1699 3.1699 3.4492 3.4492 3.6510 3.6510 3.7209 3.7209 4.0620 4.0620 4.1413 4.1413 4.4901 4.4901 4.5789 4.5789 4.7190 4.7190 5.0089 5.0089 5.1263 5.1263 5.4180 5.4180 5.6749 5.6749 5.6941 5.6941 8.6061 8.6061 9.0412 9.0412 9.4401 9.4401 9.4854 9.4854 9.9504 9.9504 10.3387 10.3387 10.7377 10.7377 11.1191 11.1191 11.3675 11.3675 11.8389 11.8389 12.0743 12.0743 12.2649 12.2649 12.4287 12.4287 12.6337 12.6337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 11758 PWs) bands (ev): -16.6750 -16.6750 -16.6750 -16.6750 -15.4076 -15.4076 -15.4076 -15.4076 -13.3543 -13.3543 -13.3543 -13.3543 -12.7742 -12.7742 -12.7742 -12.7742 -5.0207 -5.0207 -5.0207 -5.0207 -5.0086 -5.0086 -5.0086 -5.0086 -4.9898 -4.9898 -4.9898 -4.9898 -4.9680 -4.9680 -4.9680 -4.9680 -4.9507 -4.9507 -4.9507 -4.9507 -4.9062 -4.9062 -4.9062 -4.9062 -2.9274 -2.9274 -2.9274 -2.9274 -2.9181 -2.9181 -2.9181 -2.9181 -2.8973 -2.8973 -2.8973 -2.8973 -2.8351 -2.8351 -2.8351 -2.8351 -2.7986 -2.7986 -2.7986 -2.7986 -2.7865 -2.7865 -2.7865 -2.7865 -2.7619 -2.7619 -2.7619 -2.7619 -2.7436 -2.7436 -2.7436 -2.7436 -2.7018 -2.7018 -2.7018 -2.7018 -1.6289 -1.6289 -1.6289 -1.6289 -0.3546 -0.3546 -0.3546 -0.3546 -0.2027 -0.2027 -0.2027 -0.2027 -0.0826 -0.0826 -0.0826 -0.0826 1.6685 1.6685 1.6685 1.6685 1.7618 1.7618 1.7618 1.7618 1.9455 1.9455 1.9455 1.9455 3.0355 3.0355 3.0355 3.0355 3.0519 3.0519 3.0519 3.0519 3.4156 3.4156 3.4156 3.4156 4.0390 4.0390 4.0390 4.0390 4.1998 4.1998 4.1998 4.1998 5.2413 5.2413 5.2413 5.2413 5.3800 5.3800 5.3800 5.3800 5.4896 5.4896 5.4896 5.4896 8.6516 8.6516 8.6516 8.6516 9.5490 9.5490 9.5490 9.5490 9.7988 9.7988 9.7988 9.7988 10.5241 10.5241 10.5241 10.5241 11.8652 11.8652 11.8652 11.8652 12.5435 12.5435 12.5435 12.5435 12.6683 12.6683 12.6683 12.6683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2333 ( 11780 PWs) bands (ev): -16.6742 -16.6742 -16.6742 -16.6742 -15.4078 -15.4078 -15.4078 -15.4078 -13.3549 -13.3549 -13.3549 -13.3549 -12.7769 -12.7769 -12.7769 -12.7769 -5.0198 -5.0198 -5.0191 -5.0191 -5.0070 -5.0070 -5.0057 -5.0057 -4.9895 -4.9895 -4.9849 -4.9849 -4.9716 -4.9716 -4.9632 -4.9632 -4.9518 -4.9518 -4.9369 -4.9369 -4.9113 -4.9113 -4.9061 -4.9061 -2.9214 -2.9214 -2.9207 -2.9207 -2.9055 -2.9055 -2.9022 -2.9022 -2.8845 -2.8845 -2.8750 -2.8750 -2.8381 -2.8381 -2.8338 -2.8338 -2.8038 -2.8038 -2.8016 -2.8016 -2.7912 -2.7912 -2.7806 -2.7806 -2.7688 -2.7688 -2.7533 -2.7533 -2.7290 -2.7290 -2.7271 -2.7271 -2.7051 -2.7051 -2.6987 -2.6987 -1.5782 -1.5782 -1.5761 -1.5761 -0.4346 -0.4346 -0.4327 -0.4327 -0.2017 -0.2017 -0.1939 -0.1939 -0.0814 -0.0814 -0.0745 -0.0745 1.3970 1.3970 1.3974 1.3974 1.5467 1.5467 1.5499 1.5499 1.9587 1.9587 1.9649 1.9649 3.1170 3.1170 3.1203 3.1203 3.1501 3.1501 3.1505 3.1505 3.5401 3.5401 3.5419 3.5419 4.0998 4.0998 4.1096 4.1096 4.3809 4.3809 4.3892 4.3892 5.1128 5.1128 5.1181 5.1181 5.3435 5.3435 5.3462 5.3462 5.6801 5.6801 5.6864 5.6864 8.7813 8.7813 8.8133 8.8133 9.2552 9.2552 9.2802 9.2802 9.9178 9.9178 9.9211 9.9211 10.7224 10.7224 10.7387 10.7387 11.7277 11.7277 11.7463 11.7463 12.2786 12.2786 12.3093 12.3093 12.6963 12.6963 12.7561 12.7561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4666 ( 11800 PWs) bands (ev): -16.6735 -16.6735 -16.6735 -16.6735 -15.4079 -15.4079 -15.4079 -15.4079 -13.3555 -13.3555 -13.3555 -13.3555 -12.7795 -12.7795 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9.9371 9.9371 10.7379 10.7379 10.7571 10.7571 11.7584 11.7584 11.7824 11.7824 12.3394 12.3394 12.3411 12.3411 12.6566 12.6566 12.7343 12.7343 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 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1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.4097 0.2300 ( 11800 PWs) bands (ev): -16.6734 -16.6734 -16.6734 -16.6734 -15.4079 -15.4079 -15.4079 -15.4079 -13.3582 -13.3582 -13.3582 -13.3582 -12.7765 -12.7765 -12.7765 -12.7765 -5.0188 -5.0188 -5.0188 -5.0188 -5.0041 -5.0041 -5.0041 -5.0041 -4.9858 -4.9858 -4.9858 -4.9858 -4.9662 -4.9662 -4.9662 -4.9662 -4.9414 -4.9414 -4.9414 -4.9414 -4.9072 -4.9072 -4.9072 -4.9072 -2.9193 -2.9193 -2.9193 -2.9193 -2.8982 -2.8982 -2.8982 -2.8982 -2.8687 -2.8687 -2.8687 -2.8687 -2.8336 -2.8336 -2.8336 -2.8336 -2.7944 -2.7944 -2.7944 -2.7944 -2.7803 -2.7803 -2.7803 -2.7803 -2.7503 -2.7503 -2.7503 -2.7503 -2.7247 -2.7247 -2.7247 -2.7247 -2.7011 -2.7011 -2.7011 -2.7011 -1.5055 -1.5055 -1.5055 -1.5055 -0.5394 -0.5394 -0.5394 -0.5394 -0.2569 -0.2569 -0.2569 -0.2569 -0.0384 -0.0384 -0.0384 -0.0384 1.2323 1.2323 1.2323 1.2323 1.4399 1.4399 1.4399 1.4399 1.9247 1.9247 1.9247 1.9247 3.1291 3.1291 3.1291 3.1291 3.2558 3.2558 3.2558 3.2558 3.5982 3.5982 3.5982 3.5982 4.2099 4.2099 4.2099 4.2099 4.6312 4.6312 4.6312 4.6312 4.9510 4.9510 4.9510 4.9510 5.3168 5.3168 5.3168 5.3168 5.7800 5.7800 5.7800 5.7800 8.6847 8.6847 8.6847 8.6847 9.4024 9.4024 9.4024 9.4024 10.0396 10.0396 10.0396 10.0396 10.9738 10.9738 10.9738 10.9738 11.6345 11.6345 11.6345 11.6345 12.0164 12.0164 12.0164 12.0164 12.6215 12.6215 12.6215 12.6215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4097 0.4633 ( 11802 PWs) bands (ev): -16.6733 -16.6733 -16.6733 -16.6733 -15.4080 -15.4080 -15.4080 -15.4080 -13.3577 -13.3577 -13.3577 -13.3577 -12.7772 -12.7772 -12.7772 -12.7772 -5.0187 -5.0187 -5.0156 -5.0156 -5.0059 -5.0059 -5.0036 -5.0036 -4.9860 -4.9860 -4.9852 -4.9852 -4.9710 -4.9710 -4.9584 -4.9584 -4.9457 -4.9457 -4.9450 -4.9450 -4.9088 -4.9088 -4.9022 -4.9022 -2.9161 -2.9161 -2.9098 -2.9098 -2.9029 -2.9029 -2.8922 -2.8922 -2.8767 -2.8767 -2.8680 -2.8680 -2.8387 -2.8387 -2.8203 -2.8203 -2.8069 -2.8069 -2.8022 -2.8022 -2.7878 -2.7878 -2.7721 -2.7721 -2.7517 -2.7517 -2.7464 -2.7464 -2.7324 -2.7324 -2.7242 -2.7242 -2.6994 -2.6994 -2.6945 -2.6945 -1.5197 -1.5197 -1.5029 -1.5029 -0.5181 -0.5181 -0.5132 -0.5132 -0.2418 -0.2418 -0.2281 -0.2281 -0.0698 -0.0698 -0.0528 -0.0528 1.2575 1.2575 1.2584 1.2584 1.4161 1.4161 1.4249 1.4249 1.8621 1.8621 1.8675 1.8675 3.1289 3.1289 3.1410 3.1410 3.2104 3.2104 3.2203 3.2203 3.6689 3.6689 3.6783 3.6783 4.1547 4.1547 4.1619 4.1619 4.6469 4.6469 4.6648 4.6648 5.0076 5.0076 5.0202 5.0202 5.3214 5.3214 5.3324 5.3324 5.7208 5.7208 5.7293 5.7293 8.7906 8.7906 8.8351 8.8351 9.2710 9.2710 9.3086 9.3086 9.9574 9.9574 10.0655 10.0655 10.9061 10.9061 11.0361 11.0361 11.6350 11.6350 11.7100 11.7100 12.1663 12.1663 12.2788 12.2788 12.4611 12.4611 12.4817 12.4817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4097-0.2365 ( 11796 PWs) bands (ev): -16.6733 -16.6733 -16.6733 -16.6733 -15.4080 -15.4080 -15.4080 -15.4080 -13.3572 -13.3572 -13.3572 -13.3572 -12.7779 -12.7779 -12.7779 -12.7779 -5.0161 -5.0161 -5.0161 -5.0161 -5.0049 -5.0049 -5.0049 -5.0049 -4.9870 -4.9870 -4.9870 -4.9870 -4.9651 -4.9651 -4.9651 -4.9651 -4.9451 -4.9451 -4.9451 -4.9451 -4.9044 -4.9044 -4.9044 -4.9044 -2.9163 -2.9163 -2.9163 -2.9163 -2.8971 -2.8971 -2.8971 -2.8971 -2.8669 -2.8669 -2.8669 -2.8669 -2.8333 -2.8333 -2.8333 -2.8333 -2.8062 -2.8062 -2.8062 -2.8062 -2.7791 -2.7791 -2.7791 -2.7791 -2.7502 -2.7502 -2.7502 -2.7502 -2.7230 -2.7230 -2.7230 -2.7230 -2.6990 -2.6990 -2.6990 -2.6990 -1.5157 -1.5157 -1.5157 -1.5157 -0.4908 -0.4908 -0.4908 -0.4908 -0.1887 -0.1887 -0.1887 -0.1887 -0.1043 -0.1043 -0.1043 -0.1043 1.2446 1.2446 1.2446 1.2446 1.3416 1.3416 1.3416 1.3416 1.9293 1.9293 1.9293 1.9293 3.1205 3.1205 3.1205 3.1205 3.2265 3.2265 3.2265 3.2265 3.6724 3.6724 3.6724 3.6724 4.0939 4.0939 4.0939 4.0939 4.6616 4.6616 4.6616 4.6616 5.1238 5.1238 5.1238 5.1238 5.3157 5.3157 5.3157 5.3157 5.7162 5.7162 5.7162 5.7162 8.6910 8.6910 8.6910 8.6910 9.4272 9.4272 9.4272 9.4272 10.0188 10.0188 10.0188 10.0188 10.9910 10.9910 10.9910 10.9910 11.6222 11.6222 11.6222 11.6222 12.0708 12.0708 12.0708 12.0708 12.5877 12.5877 12.5877 12.5877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2536 ev ! total energy = -1015.77015448 Ry Harris-Foulkes estimate = -1015.77015449 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.96375017 Ry hartree contribution = 253.05008736 Ry xc contribution = -266.59018692 Ry ewald contribution = -686.26630476 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 40 iterations Writing output data file Tl3CO3F.save init_run : 8.51s CPU 8.73s WALL ( 1 calls) electrons : 1033.73s CPU 1042.47s WALL ( 1 calls) Called by init_run: wfcinit : 7.87s CPU 8.02s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 891.93s CPU 899.31s WALL ( 40 calls) sum_band : 136.05s CPU 137.35s WALL ( 40 calls) v_of_rho : 0.46s CPU 0.47s WALL ( 41 calls) v_h : 0.04s CPU 0.04s WALL ( 41 calls) v_xc : 0.42s CPU 0.43s WALL ( 41 calls) newd : 4.68s CPU 4.70s WALL ( 41 calls) mix_rho : 0.43s CPU 0.41s WALL ( 40 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.13s WALL ( 2430 calls) cegterg : 874.82s CPU 881.41s WALL ( 1200 calls) Called by sum_band: sum_band:bec : 11.27s CPU 11.27s WALL ( 1200 calls) addusdens : 2.72s CPU 2.73s WALL ( 40 calls) Called by *egterg: h_psi : 522.58s CPU 528.63s WALL ( 4603 calls) s_psi : 46.68s CPU 46.63s WALL ( 4603 calls) g_psi : 0.63s CPU 0.61s WALL ( 3373 calls) cdiaghg : 215.76s CPU 216.54s WALL ( 4573 calls) cegterg:over : 38.33s CPU 38.34s WALL ( 3373 calls) cegterg:upda : 22.57s CPU 22.44s WALL ( 3373 calls) cegterg:last : 11.68s CPU 11.59s WALL ( 1230 calls) cdiaghg:chol : 9.63s CPU 9.74s WALL ( 4573 calls) cdiaghg:inve : 7.89s CPU 7.97s WALL ( 4573 calls) cdiaghg:para : 16.33s CPU 16.62s WALL ( 9146 calls) Called by h_psi: h_psi:vloc : 442.12s CPU 448.10s WALL ( 4603 calls) h_psi:vnl : 79.26s CPU 79.27s WALL ( 4603 calls) add_vuspsi : 38.93s CPU 38.98s WALL ( 4603 calls) General routines calbec : 56.62s CPU 56.71s WALL ( 5803 calls) fft : 1.28s CPU 1.23s WALL ( 1255 calls) ffts : 0.12s CPU 0.14s WALL ( 324 calls) fftw : 520.40s CPU 527.40s WALL ( 2315320 calls) interpolate : 0.45s CPU 0.46s WALL ( 324 calls) Parallel routines fft_scatter : 381.13s CPU 386.70s WALL ( 2316899 calls) PWSCF : 17m38.63s CPU 17m52.88s WALL This run was terminated on: 6:24:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=