Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:16 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 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 22 12 3 2726 1186 171 Max 23 13 4 2751 1223 196 Sum 1607 929 269 196793 87031 13235 bravais-lattice index = 14 lattice parameter (alat) = 6.2493 a.u. unit-cell volume = 1999.8796 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.249324 celldm(2)= 1.606290 celldm(3)= 5.101300 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 1.606290 0.000000 ) a(3) = ( 0.000000 0.000000 5.101300 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.622553 -0.000000 ) b(3) = ( 0.000000 0.000000 0.196028 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8031448 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.5506501 ) 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 ) ( 0.8031448 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.5506501 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8031448 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.5506501 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8031448 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.5506501 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.0653428), wk = 0.0444444 k( 3) = ( 0.0000000 0.2075176 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2075176 0.0653428), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0653428), wk = 0.0888889 k( 7) = ( 0.2000000 0.2075176 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2075176 0.0653428), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.0653428), wk = 0.0888889 k( 11) = ( 0.4000000 0.2075176 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2075176 0.0653428), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 196793 G-vectors FFT dimensions: ( 36, 60, 192) Smooth grid: 87031 G-vectors FFT dimensions: ( 27, 45, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 304, 180) NL pseudopotentials 0.86 Mb ( 152, 372) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2728) G-vector shells 0.01 Mb ( 1375) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.34 Mb ( 304, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.04 Mb ( 372, 2, 180) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 149.98809, renormalised to 150.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -1083.13068790 Ry Harris-Foulkes estimate = -1086.58816157 Ry estimated scf accuracy < 4.37496454 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 4.2 total cpu time spent up to now is 29.8 secs total energy = -1082.34292532 Ry Harris-Foulkes estimate = -1089.11150000 Ry estimated scf accuracy < 19.69275526 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 5.0 negative rho (up, down): 1.981E-03 0.000E+00 total cpu time spent up to now is 48.3 secs total energy = -1032.95092900 Ry Harris-Foulkes estimate = -1105.59531958 Ry estimated scf accuracy < 81127.86529974 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.4 total cpu time spent up to now is 66.7 secs total energy = -1084.00478035 Ry Harris-Foulkes estimate = -1087.81841733 Ry estimated scf accuracy < 24.44942521 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 5.3 total cpu time spent up to now is 78.8 secs total energy = -1085.71682644 Ry Harris-Foulkes estimate = -1085.96144630 Ry estimated scf accuracy < 2.84124175 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 2.2 total cpu time spent up to now is 87.5 secs total energy = -1085.83543706 Ry Harris-Foulkes estimate = -1085.85183162 Ry estimated scf accuracy < 0.24865818 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.8 total cpu time spent up to now is 104.0 secs total energy = -1085.86523344 Ry Harris-Foulkes estimate = -1085.93046893 Ry estimated scf accuracy < 1.29670790 Ry iteration # 8 ecut= 47.00 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 113.2 secs total energy = -1085.88349300 Ry Harris-Foulkes estimate = -1085.92659825 Ry estimated scf accuracy < 0.96802808 Ry iteration # 9 ecut= 47.00 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 122.3 secs total energy = -1085.89135107 Ry Harris-Foulkes estimate = -1085.91130040 Ry estimated scf accuracy < 0.27137384 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.0 secs total energy = -1085.89005417 Ry Harris-Foulkes estimate = -1085.91534967 Ry estimated scf accuracy < 0.44970785 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.4 secs total energy = -1085.90737426 Ry Harris-Foulkes estimate = -1085.90988025 Ry estimated scf accuracy < 0.17411409 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 145.3 secs total energy = -1085.86906411 Ry Harris-Foulkes estimate = -1085.90830800 Ry estimated scf accuracy < 0.12515022 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 4.0 total cpu time spent up to now is 159.9 secs total energy = -1085.54072404 Ry Harris-Foulkes estimate = -1086.15494138 Ry estimated scf accuracy < 27.22748212 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 3.6 total cpu time spent up to now is 173.4 secs total energy = -1085.90624444 Ry Harris-Foulkes estimate = -1085.90605654 Ry estimated scf accuracy < 0.01398513 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-06, avg # of iterations = 1.3 total cpu time spent up to now is 181.5 secs total energy = -1085.90634707 Ry Harris-Foulkes estimate = -1085.90643789 Ry estimated scf accuracy < 0.00956115 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 189.3 secs total energy = -1085.90628158 Ry Harris-Foulkes estimate = -1085.90640602 Ry estimated scf accuracy < 0.00806643 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-06, avg # of iterations = 1.0 total cpu time spent up to now is 197.2 secs total energy = -1085.90622862 Ry Harris-Foulkes estimate = -1085.90632177 Ry estimated scf accuracy < 0.00413848 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 206.2 secs total energy = -1085.90613964 Ry Harris-Foulkes estimate = -1085.90634715 Ry estimated scf accuracy < 0.00640646 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 215.0 secs total energy = -1085.90621986 Ry Harris-Foulkes estimate = -1085.90623315 Ry estimated scf accuracy < 0.00061400 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 1.6 total cpu time spent up to now is 223.2 secs total energy = -1085.90622273 Ry Harris-Foulkes estimate = -1085.90622537 Ry estimated scf accuracy < 0.00016161 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.5 total cpu time spent up to now is 231.1 secs total energy = -1085.90622198 Ry Harris-Foulkes estimate = -1085.90622446 Ry estimated scf accuracy < 0.00007565 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 2.1 total cpu time spent up to now is 240.4 secs total energy = -1085.90622346 Ry Harris-Foulkes estimate = -1085.90622392 Ry estimated scf accuracy < 0.00000889 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.9 total cpu time spent up to now is 250.7 secs total energy = -1085.90622426 Ry Harris-Foulkes estimate = -1085.90622437 Ry estimated scf accuracy < 0.00000097 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 2.8 total cpu time spent up to now is 261.1 secs total energy = -1085.90622438 Ry Harris-Foulkes estimate = -1085.90622440 Ry estimated scf accuracy < 0.00000050 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 270.1 secs total energy = -1085.90622439 Ry Harris-Foulkes estimate = -1085.90622440 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.6 total cpu time spent up to now is 281.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10853 PWs) bands (ev): -12.2137 -12.2137 -12.1184 -12.1184 -11.9694 -11.9694 -11.8218 -11.8218 -11.5956 -11.5956 -11.5660 -11.5660 -11.4173 -11.4173 -11.3817 -11.3817 -11.3672 -11.3672 -11.3574 -11.3574 -11.0403 -11.0403 -11.0293 -11.0293 -6.0844 -6.0844 -6.0198 -6.0198 -6.0160 -6.0160 -5.9978 -5.9978 -5.9003 -5.9003 -5.8872 -5.8872 -5.8043 -5.8043 -5.7471 -5.7471 -5.7224 -5.7224 -5.5547 -5.5547 -5.4096 -5.4096 -5.3285 -5.3285 -4.1554 -4.1554 -4.0792 -4.0792 -4.0382 -4.0382 -4.0099 -4.0099 -3.9699 -3.9699 -3.9599 -3.9599 -3.7302 -3.7302 -3.7224 -3.7224 -3.6487 -3.6487 -3.6478 -3.6478 -3.5876 -3.5876 -3.5459 -3.5459 -3.5095 -3.5095 -3.5046 -3.5046 -3.4818 -3.4818 -3.3361 -3.3361 -3.2054 -3.2054 -3.0140 -3.0140 -0.6059 -0.6059 -0.6018 -0.6018 0.3965 0.3965 0.5169 0.5169 1.6778 1.6778 1.7338 1.7338 1.8108 1.8108 2.5407 2.5407 2.5707 2.5707 3.0594 3.0594 3.0761 3.0761 3.1669 3.1669 3.2350 3.2350 3.4534 3.4534 3.4793 3.4793 3.5901 3.5901 3.8463 3.8463 3.8871 3.8871 4.0186 4.0186 4.0868 4.0868 4.1062 4.1062 4.4329 4.4329 4.4752 4.4752 4.5028 4.5028 4.5207 4.5207 4.6957 4.6957 4.7106 4.7106 4.7984 4.7984 4.8568 4.8568 4.8764 4.8764 4.9002 4.9002 4.9239 4.9239 4.9407 4.9407 4.9754 4.9754 4.9830 4.9830 5.0409 5.0409 6.1209 6.1209 6.9112 6.9112 7.4777 7.4777 8.3164 8.3164 9.0390 9.0390 9.3926 9.3926 11.5504 11.5504 11.9072 11.9072 12.0868 12.0868 12.4524 12.4524 12.9098 12.9098 12.9753 12.9753 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 0.9969 0.9969 0.8147 0.8147 0.5096 0.5096 0.1531 0.1531 0.0307 0.0307 0.0091 0.0091 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0653 ( 10834 PWs) bands (ev): -12.1969 -12.1969 -12.1529 -12.1529 -11.9227 -11.9227 -11.8527 -11.8527 -11.5902 -11.5902 -11.5762 -11.5762 -11.4014 -11.4014 -11.3813 -11.3813 -11.3712 -11.3712 -11.3621 -11.3621 -11.0378 -11.0378 -11.0324 -11.0324 -6.0728 -6.0728 -6.0448 -6.0448 -6.0040 -6.0040 -5.9990 -5.9990 -5.8963 -5.8963 -5.8899 -5.8899 -5.7982 -5.7982 -5.7780 -5.7780 -5.6687 -5.6687 -5.5959 -5.5959 -5.3812 -5.3812 -5.3433 -5.3433 -4.1417 -4.1417 -4.1067 -4.1067 -4.0260 -4.0260 -4.0145 -4.0145 -3.9646 -3.9646 -3.9598 -3.9598 -3.7273 -3.7273 -3.7236 -3.7236 -3.6432 -3.6432 -3.6397 -3.6397 -3.5832 -3.5832 -3.5481 -3.5481 -3.5279 -3.5279 -3.5158 -3.5158 -3.4501 -3.4501 -3.3924 -3.3924 -3.1343 -3.1343 -3.0479 -3.0479 -0.6050 -0.6050 -0.6029 -0.6029 0.4244 0.4244 0.4843 0.4843 1.6922 1.6922 1.7200 1.7200 1.9142 1.9142 2.1868 2.1868 2.9066 2.9066 3.0488 3.0488 3.0881 3.0881 3.1707 3.1707 3.2244 3.2244 3.3859 3.3859 3.5690 3.5690 3.6207 3.6207 3.7288 3.7288 3.8014 3.8014 3.9794 3.9794 4.0482 4.0482 4.2329 4.2329 4.4098 4.4098 4.4704 4.4704 4.4788 4.4788 4.6398 4.6398 4.6925 4.6925 4.7178 4.7178 4.7995 4.7995 4.8560 4.8560 4.8816 4.8816 4.8883 4.8883 4.9197 4.9197 4.9381 4.9381 4.9653 4.9653 4.9839 4.9839 4.9986 4.9986 6.2783 6.2783 6.6378 6.6378 7.7513 7.7513 8.1275 8.1275 9.1566 9.1566 9.3242 9.3242 11.6433 11.6433 11.8587 11.8587 12.0534 12.0534 12.2598 12.2598 13.0796 13.0796 13.1777 13.1777 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 0.9966 0.9966 0.8236 0.8236 0.4157 0.4157 0.3027 0.3027 0.0414 0.0414 0.0111 0.0111 0.0015 0.0015 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2075-0.0000 ( 10892 PWs) bands (ev): -12.1111 -12.1111 -12.0225 -12.0225 -11.9779 -11.9779 -11.8709 -11.8709 -11.5657 -11.5657 -11.5495 -11.5495 -11.4496 -11.4496 -11.4282 -11.4282 -11.4170 -11.4170 -11.3817 -11.3817 -11.0730 -11.0730 -11.0564 -11.0564 -6.0470 -6.0470 -6.0239 -6.0239 -5.9901 -5.9901 -5.9761 -5.9761 -5.9296 -5.9296 -5.9115 -5.9115 -5.7814 -5.7814 -5.7543 -5.7543 -5.6599 -5.6599 -5.5193 -5.5193 -5.5016 -5.5016 -5.4041 -5.4041 -4.1178 -4.1178 -4.0686 -4.0686 -4.0424 -4.0424 -4.0170 -4.0170 -4.0029 -4.0029 -3.9708 -3.9708 -3.7237 -3.7237 -3.7179 -3.7179 -3.6346 -3.6346 -3.6108 -3.6108 -3.5929 -3.5929 -3.5463 -3.5463 -3.5180 -3.5180 -3.5053 -3.5053 -3.4579 -3.4579 -3.3617 -3.3617 -3.3036 -3.3036 -3.1657 -3.1657 -0.1550 -0.1550 -0.0724 -0.0724 0.3866 0.3866 0.6416 0.6416 0.9487 0.9487 1.0779 1.0779 2.2152 2.2152 2.4231 2.4231 3.0050 3.0050 3.1905 3.1905 3.2453 3.2453 3.3779 3.3779 3.4174 3.4174 3.4708 3.4708 3.6603 3.6603 3.7106 3.7106 3.7487 3.7487 3.8132 3.8132 3.8943 3.8943 3.9159 3.9159 3.9521 3.9521 4.0345 4.0345 4.0842 4.0842 4.3327 4.3327 4.4311 4.4311 4.4829 4.4829 4.6672 4.6672 4.6983 4.6983 4.8286 4.8286 4.8389 4.8389 4.8554 4.8554 4.8719 4.8719 4.8905 4.8905 4.9229 4.9229 4.9983 4.9983 5.0272 5.0272 7.1511 7.1511 7.6279 7.6279 7.7727 7.7727 8.3959 8.3959 8.6461 8.6461 8.9392 8.9392 11.4151 11.4151 11.6654 11.6654 11.9581 11.9581 12.3029 12.3029 12.3097 12.3097 12.8058 12.8058 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 0.9721 0.9721 0.9425 0.9425 0.8302 0.8302 0.5913 0.5913 0.2692 0.2692 0.0330 0.0330 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2075 0.0653 ( 10893 PWs) bands (ev): -12.0977 -12.0977 -12.0606 -12.0606 -11.9351 -11.9351 -11.8889 -11.8889 -11.5632 -11.5632 -11.5553 -11.5553 -11.4443 -11.4443 -11.4337 -11.4337 -11.4064 -11.4064 -11.3891 -11.3891 -11.0687 -11.0687 -11.0604 -11.0604 -6.0415 -6.0415 -6.0299 -6.0299 -5.9877 -5.9877 -5.9813 -5.9813 -5.9232 -5.9232 -5.9146 -5.9146 -5.7771 -5.7771 -5.7646 -5.7646 -5.6324 -5.6324 -5.5747 -5.5747 -5.4545 -5.4545 -5.4173 -5.4173 -4.1094 -4.1094 -4.0874 -4.0874 -4.0315 -4.0315 -4.0192 -4.0192 -3.9951 -3.9951 -3.9778 -3.9778 -3.7213 -3.7213 -3.7184 -3.7184 -3.6286 -3.6286 -3.6164 -3.6164 -3.5828 -3.5828 -3.5597 -3.5597 -3.5097 -3.5097 -3.5043 -3.5043 -3.4505 -3.4505 -3.4122 -3.4122 -3.2461 -3.2461 -3.1875 -3.1875 -0.1372 -0.1372 -0.0964 -0.0964 0.4383 0.4383 0.5582 0.5582 1.0087 1.0087 1.0662 1.0662 2.2448 2.2448 2.3427 2.3427 3.0814 3.0814 3.1649 3.1649 3.2659 3.2659 3.3294 3.3294 3.4619 3.4619 3.5558 3.5558 3.6225 3.6225 3.6691 3.6691 3.7103 3.7103 3.7600 3.7600 3.8939 3.8939 3.9241 3.9241 3.9504 3.9504 4.0050 4.0050 4.1834 4.1834 4.3199 4.3199 4.4177 4.4177 4.5152 4.5152 4.6598 4.6598 4.7076 4.7076 4.8291 4.8291 4.8403 4.8403 4.8526 4.8526 4.8692 4.8692 4.8873 4.8873 4.9011 4.9011 5.0052 5.0052 5.0194 5.0194 7.2307 7.2307 7.4300 7.4300 7.9845 7.9845 8.2399 8.2399 8.7608 8.7608 8.8900 8.8900 11.4703 11.4703 11.5978 11.5978 11.9938 11.9938 12.1638 12.1638 12.4839 12.4839 12.7180 12.7180 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 0.9711 0.9711 0.9367 0.9367 0.8569 0.8569 0.6392 0.6392 0.3191 0.3191 0.1450 0.1450 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10840 PWs) bands (ev): -12.0317 -12.0317 -11.9601 -11.9601 -11.8149 -11.8149 -11.7039 -11.7039 -11.5814 -11.5814 -11.5497 -11.5497 -11.4718 -11.4718 -11.4218 -11.4218 -11.3197 -11.3197 -11.3137 -11.3137 -11.1276 -11.1276 -11.1144 -11.1144 -6.0089 -6.0089 -5.9391 -5.9391 -5.9134 -5.9134 -5.8609 -5.8609 -5.8247 -5.8247 -5.7948 -5.7948 -5.7588 -5.7588 -5.6895 -5.6895 -5.6026 -5.6026 -5.5668 -5.5668 -5.4028 -5.4028 -5.3779 -5.3779 -4.0451 -4.0451 -4.0220 -4.0220 -3.9283 -3.9283 -3.8334 -3.8334 -3.7984 -3.7984 -3.7636 -3.7636 -3.7365 -3.7365 -3.6947 -3.6947 -3.6667 -3.6667 -3.6564 -3.6564 -3.5988 -3.5988 -3.5362 -3.5362 -3.5310 -3.5310 -3.4446 -3.4446 -3.3966 -3.3966 -3.2701 -3.2701 -3.1435 -3.1435 -3.0445 -3.0445 -0.6035 -0.6035 -0.5659 -0.5659 0.3025 0.3025 0.3908 0.3908 1.2547 1.2547 1.3086 1.3086 2.1707 2.1707 2.3714 2.3714 2.5755 2.5755 2.6866 2.6866 2.9788 2.9788 3.0530 3.0530 3.0834 3.0834 3.2059 3.2059 3.3006 3.3006 3.3084 3.3084 3.5545 3.5545 3.6598 3.6598 3.7843 3.7843 3.8580 3.8580 3.9339 3.9339 3.9564 3.9564 4.0260 4.0260 4.2424 4.2424 4.4418 4.4418 4.5009 4.5009 4.5903 4.5903 4.6175 4.6175 4.7059 4.7059 4.7459 4.7459 4.7836 4.7836 4.7934 4.7934 4.8111 4.8111 4.8525 4.8525 4.8777 4.8777 4.8936 4.8936 7.2710 7.2710 7.6631 7.6631 8.0896 8.0896 8.6623 8.6623 9.3786 9.3786 9.5908 9.5908 12.4396 12.4397 12.6018 12.6018 12.6986 12.6986 12.8015 12.8015 13.1072 13.1072 13.5460 13.5460 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 0.9999 0.9999 0.9990 0.9990 0.9978 0.9978 0.9921 0.9921 0.8582 0.8582 0.4868 0.4868 0.2272 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.0653 ( 10842 PWs) bands (ev): -12.0186 -12.0186 -11.9846 -11.9846 -11.7810 -11.7810 -11.7272 -11.7272 -11.5774 -11.5774 -11.5621 -11.5621 -11.4542 -11.4542 -11.4308 -11.4308 -11.3179 -11.3179 -11.3146 -11.3146 -11.1245 -11.1245 -11.1179 -11.1179 -6.0079 -6.0079 -5.9473 -5.9473 -5.8971 -5.8971 -5.8732 -5.8732 -5.8214 -5.8214 -5.7968 -5.7968 -5.7533 -5.7533 -5.6964 -5.6964 -5.5942 -5.5942 -5.5726 -5.5726 -5.3984 -5.3984 -5.3817 -5.3817 -4.0454 -4.0454 -4.0245 -4.0245 -3.9105 -3.9105 -3.8666 -3.8666 -3.7778 -3.7778 -3.7643 -3.7643 -3.7299 -3.7299 -3.7000 -3.7000 -3.6640 -3.6640 -3.6535 -3.6535 -3.6117 -3.6117 -3.5522 -3.5522 -3.5058 -3.5058 -3.4638 -3.4638 -3.3751 -3.3751 -3.2790 -3.2790 -3.1388 -3.1388 -3.0476 -3.0476 -0.6016 -0.6016 -0.5683 -0.5683 0.3243 0.3243 0.3684 0.3684 1.2569 1.2569 1.3068 1.3068 2.2005 2.2005 2.3144 2.3144 2.5992 2.5992 2.7080 2.7080 2.9754 2.9754 3.0220 3.0220 3.1312 3.1312 3.2393 3.2393 3.2751 3.2751 3.3159 3.3159 3.4592 3.4592 3.5372 3.5372 3.8934 3.8934 3.9284 3.9284 3.9487 3.9487 3.9849 3.9849 4.0662 4.0662 4.2966 4.2966 4.3361 4.3361 4.4799 4.4799 4.5811 4.5811 4.6213 4.6213 4.6619 4.6619 4.6993 4.6993 4.7661 4.7661 4.7733 4.7733 4.8181 4.8181 4.8388 4.8388 4.9462 4.9462 4.9472 4.9472 7.3380 7.3380 7.5158 7.5158 8.2705 8.2705 8.5346 8.5346 9.4467 9.4467 9.5491 9.5491 12.4746 12.4746 12.5607 12.5607 12.7211 12.7211 12.7768 12.7768 13.0878 13.0878 13.5222 13.5222 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 0.9997 0.9997 0.9995 0.9995 0.9870 0.9870 0.9427 0.9427 0.0061 0.0061 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2075-0.0000 ( 10872 PWs) bands (ev): -11.9450 -11.9450 -11.8805 -11.8805 -11.8254 -11.8254 -11.7491 -11.7491 -11.5724 -11.5724 -11.5529 -11.5529 -11.4685 -11.4685 -11.4509 -11.4509 -11.3443 -11.3443 -11.3365 -11.3365 -11.1547 -11.1547 -11.1413 -11.1413 -5.9764 -5.9764 -5.9387 -5.9387 -5.8942 -5.8942 -5.8551 -5.8551 -5.8193 -5.8193 -5.7876 -5.7876 -5.7509 -5.7509 -5.6894 -5.6894 -5.6330 -5.6330 -5.5748 -5.5748 -5.4323 -5.4323 -5.3940 -5.3940 -4.0130 -4.0130 -3.9886 -3.9886 -3.9346 -3.9346 -3.8593 -3.8593 -3.8061 -3.8061 -3.7717 -3.7717 -3.7322 -3.7322 -3.7005 -3.7005 -3.6554 -3.6554 -3.6454 -3.6454 -3.6113 -3.6113 -3.5754 -3.5754 -3.5126 -3.5126 -3.4590 -3.4590 -3.3931 -3.3931 -3.2832 -3.2832 -3.2067 -3.2067 -3.1247 -3.1247 -0.1977 -0.1977 -0.1494 -0.1494 0.2953 0.2953 0.4344 0.4344 0.7190 0.7190 0.7925 0.7925 2.2553 2.2553 2.3117 2.3117 2.6726 2.6726 2.8612 2.8612 2.9709 2.9709 3.0615 3.0615 3.2139 3.2139 3.2631 3.2631 3.3122 3.3122 3.3948 3.3948 3.4874 3.4874 3.6271 3.6271 3.6912 3.6912 3.8095 3.8095 3.8955 3.8955 3.9996 3.9996 4.1097 4.1097 4.2414 4.2414 4.2722 4.2722 4.4380 4.4380 4.4868 4.4868 4.5392 4.5392 4.6781 4.6781 4.7014 4.7014 4.7643 4.7643 4.8194 4.8194 4.8586 4.8586 4.8828 4.8828 4.9161 4.9161 4.9313 4.9313 7.7982 7.7982 8.1134 8.1134 8.1944 8.1944 8.7463 8.7463 8.9647 8.9647 9.2199 9.2199 12.2160 12.2160 12.4145 12.4145 12.6281 12.6281 12.7432 12.7432 12.9661 12.9661 13.2592 13.2592 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 0.9997 0.9997 0.9857 0.9857 0.7940 0.7940 0.3935 0.3935 0.0534 0.0534 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2075 0.0653 ( 10884 PWs) bands (ev): -11.9344 -11.9344 -11.9059 -11.9059 -11.7970 -11.7970 -11.7623 -11.7623 -11.5690 -11.5690 -11.5594 -11.5594 -11.4626 -11.4626 -11.4540 -11.4540 -11.3425 -11.3425 -11.3385 -11.3385 -11.1513 -11.1513 -11.1446 -11.1446 -5.9748 -5.9748 -5.9437 -5.9437 -5.8840 -5.8840 -5.8646 -5.8646 -5.8166 -5.8166 -5.7868 -5.7868 -5.7503 -5.7503 -5.6953 -5.6953 -5.6172 -5.6172 -5.5893 -5.5893 -5.4213 -5.4213 -5.4019 -5.4019 -4.0103 -4.0103 -3.9964 -3.9964 -3.9165 -3.9165 -3.8817 -3.8817 -3.7914 -3.7914 -3.7758 -3.7758 -3.7286 -3.7286 -3.7100 -3.7100 -3.6520 -3.6520 -3.6446 -3.6446 -3.6054 -3.6054 -3.5778 -3.5778 -3.5054 -3.5054 -3.4812 -3.4812 -3.3653 -3.3653 -3.3131 -3.3131 -3.1813 -3.1813 -3.1359 -3.1359 -0.1868 -0.1868 -0.1627 -0.1627 0.3268 0.3268 0.3950 0.3950 0.7361 0.7361 0.7862 0.7862 2.2588 2.2588 2.3038 2.3038 2.7271 2.7271 2.8409 2.8409 2.9469 2.9469 3.0122 3.0122 3.1955 3.1955 3.2369 3.2369 3.3703 3.3703 3.4264 3.4264 3.5288 3.5288 3.6094 3.6094 3.7096 3.7096 3.7711 3.7711 3.9075 3.9075 4.0115 4.0115 4.0746 4.0746 4.1673 4.1673 4.3640 4.3640 4.4341 4.4341 4.5060 4.5060 4.5307 4.5307 4.6645 4.6645 4.6755 4.6755 4.7843 4.7843 4.8121 4.8121 4.8726 4.8726 4.8910 4.8910 4.9099 4.9099 4.9233 4.9233 7.8403 7.8403 7.9637 7.9637 8.3814 8.3814 8.6058 8.6058 9.0660 9.0660 9.1796 9.1796 12.2480 12.2480 12.3418 12.3418 12.6773 12.6773 12.7912 12.7912 12.9435 12.9435 13.1682 13.1682 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 0.9989 0.9989 0.9915 0.9915 0.5792 0.5792 0.2624 0.2624 0.0815 0.0815 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 10894 PWs) bands (ev): -11.7099 -11.7099 -11.7034 -11.7034 -11.6446 -11.6446 -11.6248 -11.6248 -11.5942 -11.5942 -11.5671 -11.5671 -11.4590 -11.4590 -11.4479 -11.4479 -11.2707 -11.2707 -11.2541 -11.2541 -11.1455 -11.1455 -11.1304 -11.1304 -5.9276 -5.9276 -5.9002 -5.9002 -5.8834 -5.8834 -5.8316 -5.8316 -5.8036 -5.8036 -5.6700 -5.6700 -5.5675 -5.5675 -5.5647 -5.5647 -5.4332 -5.4332 -5.4012 -5.4012 -5.3617 -5.3617 -5.3422 -5.3422 -3.9489 -3.9489 -3.9365 -3.9365 -3.9008 -3.9008 -3.8163 -3.8163 -3.7921 -3.7921 -3.6579 -3.6579 -3.6088 -3.6088 -3.5844 -3.5844 -3.5775 -3.5775 -3.5535 -3.5535 -3.4640 -3.4640 -3.4546 -3.4546 -3.3335 -3.3335 -3.3188 -3.3188 -3.1465 -3.1465 -3.0899 -3.0899 -3.0428 -3.0428 -2.9434 -2.9434 -0.2434 -0.2434 -0.1733 -0.1733 0.2674 0.2674 0.2930 0.2930 0.4834 0.4834 0.5378 0.5378 1.9607 1.9607 2.0916 2.0916 2.2685 2.2685 2.2927 2.2927 2.3224 2.3224 2.5427 2.5427 2.6368 2.6368 2.7193 2.7193 2.8016 2.8016 2.9532 2.9532 3.0136 3.0136 3.1307 3.1307 3.2331 3.2331 3.4486 3.4486 3.8196 3.8196 3.8473 3.8473 3.8803 3.8803 4.1193 4.1193 4.2750 4.2750 4.4139 4.4139 4.5367 4.5367 4.5855 4.5855 4.7185 4.7185 4.7207 4.7207 4.7483 4.7483 4.7638 4.7638 4.7778 4.7778 4.8499 4.8499 4.9220 4.9220 4.9604 4.9604 8.7144 8.7144 8.7981 8.7981 8.8618 8.8618 9.0530 9.0530 9.4732 9.4732 9.5472 9.5472 11.9629 11.9629 12.1358 12.1358 12.1908 12.1908 12.3832 12.3832 12.8807 12.8807 13.1935 13.1935 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.0653 ( 10902 PWs) bands (ev): -11.7099 -11.7099 -11.7034 -11.7034 -11.6424 -11.6424 -11.6297 -11.6297 -11.5867 -11.5867 -11.5723 -11.5723 -11.4559 -11.4559 -11.4504 -11.4504 -11.2670 -11.2670 -11.2585 -11.2585 -11.1414 -11.1414 -11.1338 -11.1338 -5.9225 -5.9225 -5.9065 -5.9065 -5.8879 -5.8879 -5.8372 -5.8372 -5.7780 -5.7780 -5.6952 -5.6952 -5.5591 -5.5591 -5.5574 -5.5574 -5.4372 -5.4372 -5.4058 -5.4058 -5.3555 -5.3555 -5.3445 -5.3445 -3.9542 -3.9542 -3.9225 -3.9225 -3.9144 -3.9144 -3.8266 -3.8266 -3.7534 -3.7534 -3.6853 -3.6853 -3.6164 -3.6164 -3.5966 -3.5966 -3.5698 -3.5698 -3.5310 -3.5310 -3.4832 -3.4832 -3.4448 -3.4448 -3.3308 -3.3308 -3.3178 -3.3178 -3.1464 -3.1464 -3.0898 -3.0898 -3.0425 -3.0425 -2.9445 -2.9445 -0.2357 -0.2357 -0.1833 -0.1833 0.2747 0.2747 0.2883 0.2883 0.4925 0.4925 0.5285 0.5285 1.9639 1.9639 2.1130 2.1130 2.2037 2.2037 2.2964 2.2964 2.3688 2.3688 2.5142 2.5142 2.6371 2.6371 2.7228 2.7228 2.8216 2.8216 2.9218 2.9218 3.0525 3.0525 3.1104 3.1104 3.2906 3.2906 3.4021 3.4021 3.7969 3.7969 3.8446 3.8446 3.9314 3.9314 4.0480 4.0480 4.3061 4.3061 4.4083 4.4083 4.5251 4.5251 4.6520 4.6520 4.6760 4.6760 4.7041 4.7041 4.7553 4.7553 4.7722 4.7722 4.8258 4.8258 4.8660 4.8660 4.8823 4.8823 4.9418 4.9418 8.7248 8.7248 8.7593 8.7593 8.9252 8.9252 9.0120 9.0120 9.4943 9.4943 9.5321 9.5321 11.8978 11.8978 12.0492 12.0492 12.3293 12.3293 12.5632 12.5632 12.7932 12.7932 13.0541 13.0541 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 0.9999 0.9999 0.9995 0.9995 0.9773 0.9773 0.6917 0.6917 0.4025 0.4025 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2075-0.0000 ( 10897 PWs) bands (ev): -11.6987 -11.6987 -11.6898 -11.6898 -11.6641 -11.6641 -11.6476 -11.6476 -11.5748 -11.5748 -11.5625 -11.5625 -11.4483 -11.4483 -11.4416 -11.4416 -11.2836 -11.2836 -11.2763 -11.2763 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4.9074 4.9074 4.9503 4.9503 8.6531 8.6531 8.7601 8.7601 8.7758 8.7758 9.0499 9.0499 9.1099 9.1099 9.2310 9.2310 11.9817 11.9817 12.2055 12.2055 12.3557 12.3557 12.6454 12.6454 12.9775 12.9775 13.4210 13.4210 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 0.9947 0.9947 0.9465 0.9465 0.6769 0.6769 0.2965 0.2965 0.0966 0.0966 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2075 0.0653 ( 10890 PWs) bands (ev): -11.6967 -11.6967 -11.6923 -11.6923 -11.6615 -11.6615 -11.6504 -11.6504 -11.5714 -11.5714 -11.5649 -11.5649 -11.4469 -11.4469 -11.4435 -11.4435 -11.2818 -11.2818 -11.2780 -11.2780 -11.1288 -11.1288 -11.1254 -11.1254 -5.9335 -5.9335 -5.9230 -5.9230 -5.8712 -5.8712 -5.8469 -5.8469 -5.7429 -5.7429 -5.7081 -5.7081 -5.5657 -5.5657 -5.5564 -5.5564 -5.4310 -5.4310 -5.4078 -5.4078 -5.3408 -5.3408 -5.3301 -5.3301 -3.9961 -3.9961 -3.9671 -3.9671 -3.8774 -3.8774 -3.8444 -3.8444 -3.6950 -3.6950 -3.6474 -3.6474 -3.6169 -3.6169 -3.5835 -3.5835 -3.5443 -3.5443 -3.5264 -3.5264 -3.4840 -3.4840 -3.4247 -3.4247 -3.3465 -3.3465 -3.3265 -3.3265 -3.1299 -3.1299 -3.0864 -3.0864 -3.0281 -3.0281 -2.9760 -2.9760 -0.1788 -0.1788 -0.1451 -0.1451 0.1628 0.1628 0.1928 0.1928 0.2607 0.2607 0.2663 0.2663 1.8225 1.8225 1.9378 1.9378 2.0799 2.0799 2.1790 2.1790 2.4243 2.4243 2.4913 2.4913 2.6258 2.6258 2.7322 2.7322 2.8669 2.8669 2.9788 2.9788 3.1746 3.1746 3.2205 3.2205 3.4487 3.4487 3.5657 3.5657 3.9439 3.9439 4.0114 4.0114 4.0510 4.0510 4.0897 4.0897 4.4694 4.4694 4.5208 4.5208 4.5333 4.5333 4.5560 4.5560 4.7289 4.7289 4.7444 4.7444 4.8033 4.8033 4.8368 4.8368 4.8525 4.8525 4.8688 4.8688 4.9233 4.9233 4.9435 4.9435 8.6654 8.6654 8.7041 8.7041 8.8583 8.8583 8.9661 8.9661 9.1684 9.1684 9.2173 9.2173 12.0136 12.0136 12.1281 12.1281 12.3991 12.3991 12.6659 12.6659 12.9917 12.9917 13.3624 13.3624 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 0.9999 0.9999 0.9956 0.9956 0.9503 0.9503 0.8581 0.8581 0.6453 0.6453 0.0321 0.0321 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8769 ev ! total energy = -1085.90622440 Ry Harris-Foulkes estimate = -1085.90622440 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.83604776 Ry hartree contribution = 288.35351078 Ry xc contribution = -280.93102428 Ry ewald contribution = -723.48949963 Ry smearing contrib. (-TS) = -0.00316351 Ry convergence has been achieved in 26 iterations Writing output data file TlO2.save init_run : 3.50s CPU 3.72s WALL ( 1 calls) electrons : 272.98s CPU 275.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.26s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 237.97s CPU 240.11s WALL ( 26 calls) sum_band : 31.92s CPU 32.40s WALL ( 26 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 27 calls) v_h : 0.03s CPU 0.02s WALL ( 27 calls) v_xc : 0.20s CPU 0.23s WALL ( 27 calls) newd : 2.56s CPU 2.58s WALL ( 27 calls) mix_rho : 0.24s CPU 0.22s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.27s WALL ( 636 calls) cegterg : 233.57s CPU 235.58s WALL ( 312 calls) Called by sum_band: sum_band:bec : 3.04s CPU 3.04s WALL ( 312 calls) addusdens : 1.19s CPU 1.21s WALL ( 26 calls) Called by *egterg: h_psi : 123.98s CPU 125.79s WALL ( 1180 calls) s_psi : 13.40s CPU 13.31s WALL ( 1180 calls) g_psi : 0.14s CPU 0.16s WALL ( 856 calls) cdiaghg : 72.34s CPU 72.51s WALL ( 1168 calls) cegterg:over : 10.16s CPU 10.24s WALL ( 856 calls) cegterg:upda : 6.06s CPU 6.12s WALL ( 856 calls) cegterg:last : 3.46s CPU 3.46s WALL ( 324 calls) cdiaghg:chol : 2.84s CPU 2.85s WALL ( 1168 calls) cdiaghg:inve : 2.26s CPU 2.25s WALL ( 1168 calls) cdiaghg:para : 5.01s CPU 5.04s WALL ( 2336 calls) Called by h_psi: h_psi:vloc : 100.84s CPU 102.57s WALL ( 1180 calls) h_psi:vnl : 22.82s CPU 22.90s WALL ( 1180 calls) add_vuspsi : 10.85s CPU 10.92s WALL ( 1180 calls) General routines calbec : 17.05s CPU 17.13s WALL ( 1492 calls) fft : 0.72s CPU 0.71s WALL ( 821 calls) ffts : 0.10s CPU 0.09s WALL ( 212 calls) fftw : 118.09s CPU 120.36s WALL ( 644040 calls) interpolate : 0.26s CPU 0.26s WALL ( 212 calls) Parallel routines fft_scatter : 89.28s CPU 91.36s WALL ( 645073 calls) PWSCF : 4m45.14s CPU 4m51.04s WALL This run was terminated on: 8:38: 7 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=