Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 2877 2877 403 Max 42 42 12 2888 2888 410 Sum 2995 2995 811 207477 207477 29171 bravais-lattice index = 14 lattice parameter (alat) = 9.3107 a.u. unit-cell volume = 1469.5907 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.310680 celldm(2)= 1.053785 celldm(3)= 1.727826 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 1.053785 0.000000 ) a(3) = ( 0.000000 0.000000 1.727826 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.948960 -0.000000 ) b(3) = ( 0.000000 0.000000 0.578762 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 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 ) ( 0.5268926 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8639131 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5268926 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8639131 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1929206), wk = 0.0266667 k( 3) = ( 0.0000000 0.1897920 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1897920 0.1929206), wk = 0.0533333 k( 5) = ( 0.0000000 0.3795840 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3795840 0.1929206), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1929206), wk = 0.0533333 k( 9) = ( 0.2000000 0.1897920 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1897920 0.1929206), wk = 0.1066667 k( 11) = ( 0.2000000 0.3795840 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3795840 0.1929206), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1929206), wk = 0.0533333 k( 15) = ( 0.4000000 0.1897920 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1897920 0.1929206), wk = 0.1066667 k( 17) = ( 0.4000000 0.3795840 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3795840 0.1929206), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 207477 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 742, 148) NL pseudopotentials 2.04 Mb ( 371, 360) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2879) G-vector shells 0.01 Mb ( 1460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.70 Mb ( 742, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.63 Mb ( 360, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.97893, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.8 secs total energy = -828.39076060 Ry Harris-Foulkes estimate = -833.05461787 Ry estimated scf accuracy < 6.11697557 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.1 total cpu time spent up to now is 52.2 secs total energy = -830.07890280 Ry Harris-Foulkes estimate = -833.85653005 Ry estimated scf accuracy < 8.06192246 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 2.1 total cpu time spent up to now is 66.0 secs total energy = -830.81597178 Ry Harris-Foulkes estimate = -831.01412012 Ry estimated scf accuracy < 0.72017695 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 3.3 total cpu time spent up to now is 87.0 secs total energy = -831.67088543 Ry Harris-Foulkes estimate = -831.71972134 Ry estimated scf accuracy < 0.22227434 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 99.9 secs total energy = -831.65707040 Ry Harris-Foulkes estimate = -831.67649136 Ry estimated scf accuracy < 0.11175081 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 113.6 secs total energy = -831.65409229 Ry Harris-Foulkes estimate = -831.66489549 Ry estimated scf accuracy < 0.04749170 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 3.1 total cpu time spent up to now is 129.2 secs total energy = -831.65832270 Ry Harris-Foulkes estimate = -831.65977419 Ry estimated scf accuracy < 0.01216354 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-06, avg # of iterations = 4.9 total cpu time spent up to now is 148.2 secs total energy = -831.66031769 Ry Harris-Foulkes estimate = -831.66066670 Ry estimated scf accuracy < 0.00388486 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 1.7 total cpu time spent up to now is 161.5 secs total energy = -831.65984377 Ry Harris-Foulkes estimate = -831.66040337 Ry estimated scf accuracy < 0.00281419 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.5 total cpu time spent up to now is 174.9 secs total energy = -831.65972179 Ry Harris-Foulkes estimate = -831.65995279 Ry estimated scf accuracy < 0.00135209 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.09E-06, avg # of iterations = 3.7 total cpu time spent up to now is 190.4 secs total energy = -831.65974155 Ry Harris-Foulkes estimate = -831.65981939 Ry estimated scf accuracy < 0.00057804 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-07, avg # of iterations = 3.8 total cpu time spent up to now is 207.3 secs total energy = -831.65973118 Ry Harris-Foulkes estimate = -831.65980532 Ry estimated scf accuracy < 0.00022758 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.3 total cpu time spent up to now is 224.3 secs total energy = -831.65974739 Ry Harris-Foulkes estimate = -831.65976077 Ry estimated scf accuracy < 0.00003012 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 3.7 total cpu time spent up to now is 243.2 secs total energy = -831.65976328 Ry Harris-Foulkes estimate = -831.65976407 Ry estimated scf accuracy < 0.00000273 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.5 total cpu time spent up to now is 260.1 secs total energy = -831.65976345 Ry Harris-Foulkes estimate = -831.65976393 Ry estimated scf accuracy < 0.00000168 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.1 total cpu time spent up to now is 274.6 secs total energy = -831.65976346 Ry Harris-Foulkes estimate = -831.65976361 Ry estimated scf accuracy < 0.00000043 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 291.4 secs total energy = -831.65976354 Ry Harris-Foulkes estimate = -831.65976355 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.5 total cpu time spent up to now is 309.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25859 PWs) bands (ev): -36.2540 -36.2540 -36.2540 -36.2540 -36.1633 -36.1633 -36.1633 -36.1633 -14.2541 -14.2541 -14.2344 -14.2344 -14.1706 -14.1706 -14.1337 -14.1337 -13.3353 -13.3353 -13.2462 -13.2462 -13.1425 -13.1425 -13.1098 -13.1098 -12.9708 -12.9708 -12.8015 -12.8015 -12.6914 -12.6914 -12.2488 -12.2488 -11.5688 -11.5688 -11.0955 -11.0955 -10.8349 -10.8349 -10.4947 -10.4947 -10.2942 -10.2942 -10.0299 -10.0299 -9.5062 -9.5062 -9.4610 -9.4610 -9.3431 -9.3431 -9.3080 -9.3080 -4.0308 -4.0308 -3.1592 -3.1592 -0.2322 -0.2322 0.7680 0.7680 0.8938 0.8938 0.9080 0.9080 1.0779 1.0779 1.5134 1.5134 1.6197 1.6197 2.0883 2.0883 2.2815 2.2815 2.7235 2.7235 2.7586 2.7586 3.4646 3.4646 3.6320 3.6320 3.6979 3.6979 3.8273 3.8273 4.1923 4.1923 4.2072 4.2072 4.4393 4.4393 4.4965 4.4965 4.6418 4.6418 4.6742 4.6742 4.9277 4.9277 4.9772 4.9772 5.2005 5.2005 5.3408 5.3408 5.3948 5.3948 5.5887 5.5887 5.6857 5.6857 5.7080 5.7080 5.8468 5.8468 5.9492 5.9492 6.1123 6.1123 6.2444 6.2444 6.4259 6.4259 8.0187 8.0187 9.1103 9.1103 11.8383 11.8383 12.2480 12.2480 12.7019 12.7019 12.9458 12.9458 13.3122 13.3122 13.5241 13.5241 14.2163 14.2163 14.8025 14.8025 15.4030 15.4030 16.3916 16.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1929 ( 25904 PWs) bands (ev): -36.2540 -36.2540 -36.2540 -36.2540 -36.1633 -36.1633 -36.1633 -36.1633 -14.2494 -14.2494 -14.2396 -14.2396 -14.1624 -14.1624 -14.1442 -14.1442 -13.2986 -13.2986 -13.2560 -13.2560 -13.1358 -13.1358 -13.1172 -13.1172 -12.9280 -12.9280 -12.8360 -12.8360 -12.6533 -12.6533 -12.4769 -12.4769 -11.2127 -11.2127 -11.0176 -11.0176 -10.8775 -10.8775 -10.7138 -10.7138 -10.2975 -10.2975 -10.1577 -10.1577 -9.4444 -9.4444 -9.4194 -9.4194 -9.3291 -9.3291 -9.3128 -9.3128 -3.8317 -3.8317 -3.4021 -3.4021 0.0349 0.0349 0.5600 0.5600 0.7903 0.7903 0.8307 0.8307 1.0886 1.0886 1.3403 1.3403 1.5414 1.5414 1.8696 1.8696 2.7359 2.7359 3.1831 3.1831 3.2312 3.2312 3.2787 3.2787 3.5885 3.5885 3.7019 3.7019 3.8106 3.8106 4.0345 4.0345 4.2788 4.2788 4.3005 4.3005 4.5024 4.5024 4.6186 4.6186 4.8843 4.8843 4.8871 4.8871 5.0094 5.0094 5.0549 5.0549 5.2552 5.2552 5.2999 5.2999 5.4800 5.4800 5.6471 5.6471 5.6749 5.6749 5.8077 5.8077 5.9281 5.9281 6.1047 6.1047 6.1614 6.1614 6.2653 6.2653 8.4214 8.4214 8.9426 8.9426 12.0651 12.0651 12.3329 12.3329 12.4843 12.4843 12.7138 12.7138 13.6571 13.6571 13.8584 13.8584 14.1149 14.1149 14.6105 14.6105 15.7213 15.7213 16.4327 16.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1898-0.0000 ( 25878 PWs) bands (ev): -36.2540 -36.2540 -36.2540 -36.2540 -36.1633 -36.1633 -36.1633 -36.1633 -14.2713 -14.2643 -14.2484 -14.2343 -14.1569 -14.1520 -14.1347 -14.1296 -13.3379 -13.2911 -13.2037 -13.1831 -13.1601 -13.1528 -13.1083 -13.1041 -12.9479 -12.9287 -12.7822 -12.7679 -12.6840 -12.6683 -12.2067 -12.1786 -11.6019 -11.5812 -11.1504 -11.1380 -10.7741 -10.7714 -10.6289 -10.6176 -10.5646 -10.5628 -10.0966 -10.0902 -9.5993 -9.5920 -9.4377 -9.4328 -9.2899 -9.2843 -9.1530 -9.1390 -3.8465 -3.8459 -3.1197 -3.1055 -0.2796 -0.2214 0.6355 0.6782 0.9286 0.9661 0.9689 1.0127 1.2284 1.2451 1.3128 1.3843 1.6671 1.7304 1.9509 1.9885 2.5238 2.5628 2.6175 2.6838 2.8550 2.8911 3.4439 3.4659 3.5618 3.5693 3.7688 3.7709 3.8610 3.8680 3.9396 3.9415 4.0851 4.1206 4.2625 4.2667 4.5683 4.5701 4.7170 4.7352 4.7384 4.7449 4.7812 4.7957 4.8665 4.8697 5.1661 5.1734 5.2094 5.2128 5.4018 5.4020 5.5889 5.5918 5.6297 5.6334 5.8234 5.8264 5.8659 5.8675 5.9701 5.9719 6.1855 6.1869 6.2898 6.2910 6.4197 6.4200 8.3983 8.4051 9.0746 9.0752 11.9498 11.9984 12.2584 12.3399 12.6005 12.6200 12.7500 12.7648 13.3136 13.3878 13.4491 13.5758 13.9710 14.0699 14.4964 14.6627 15.6412 15.6796 16.4579 16.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1898 0.1929 ( 25913 PWs) bands (ev): -36.2540 -36.2540 -36.2540 -36.2540 -36.1633 -36.1633 -36.1633 -36.1633 -14.2686 -14.2650 -14.2442 -14.2371 -14.1531 -14.1497 -14.1405 -14.1386 -13.3186 -13.2976 -13.1902 -13.1896 -13.1493 -13.1492 -13.1105 -13.1045 -12.9181 -12.9042 -12.7908 -12.7805 -12.6387 -12.6160 -12.4235 -12.3958 -11.3429 -11.3265 -11.0081 -11.0001 -10.9870 -10.9789 -10.7385 -10.7370 -10.4333 -10.4283 -10.2273 -10.2218 -9.5301 -9.5232 -9.4488 -9.4468 -9.2588 -9.2484 -9.1819 -9.1685 -3.6807 -3.6784 -3.3230 -3.3137 -0.0167 0.0398 0.4862 0.5207 0.7884 0.7949 0.8645 0.8753 1.1885 1.2278 1.2883 1.2886 1.7199 1.7342 1.8846 1.8880 2.8139 2.8205 2.9316 2.9767 3.1010 3.1179 3.2270 3.2294 3.4986 3.5143 3.6770 3.6776 4.0583 4.0592 4.1248 4.1266 4.2253 4.2309 4.2507 4.2609 4.4762 4.4800 4.4948 4.5017 4.7709 4.7719 4.7736 4.7783 5.0056 5.0071 5.0805 5.0839 5.1593 5.1629 5.3575 5.3578 5.5152 5.5185 5.5560 5.5573 5.7191 5.7217 5.8265 5.8275 5.9901 5.9914 6.2003 6.2020 6.2144 6.2153 6.2619 6.2649 8.6504 8.6557 8.9790 8.9814 12.0435 12.0866 12.2677 12.3525 12.5221 12.5421 12.6889 12.7007 13.5788 13.6311 13.8104 13.8231 13.9865 14.0767 14.4507 14.5570 15.6933 15.7459 16.0768 16.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3796-0.0000 ( 25914 PWs) bands (ev): -36.2540 -36.2540 -36.2540 -36.2540 -36.1633 -36.1633 -36.1633 -36.1633 -14.2807 -14.2680 -14.2659 -14.2527 -14.1399 -14.1349 -14.1348 -14.1284 -13.2911 -13.2390 -13.2314 -13.1905 -13.1170 -13.1142 -13.1026 -13.1023 -12.8727 -12.8090 -12.7872 -12.7634 -12.5292 -12.4930 -12.2151 -12.2064 -11.5767 -11.5415 -11.1439 -11.1316 -11.1146 -11.0926 -10.9066 -10.8840 -10.5371 -10.5328 -10.3029 -10.2973 -9.5168 -9.5100 -9.3821 -9.3708 -9.2298 -9.2240 -9.1252 -9.1147 -3.4585 -3.4524 -3.1632 -3.1484 -0.1036 -0.0298 0.2938 0.3589 0.9686 0.9990 1.0127 1.0382 1.3884 1.5493 1.5513 1.6796 1.7401 1.7627 1.8240 1.8391 2.4934 2.5889 2.6425 2.7353 3.0842 3.1273 3.1539 3.1556 3.5299 3.5311 3.6906 3.7039 3.7071 3.7407 3.7533 3.7628 3.9172 3.9264 4.0137 4.0143 4.5180 4.5238 4.6383 4.6568 4.7202 4.7244 4.8480 4.8563 4.9168 4.9190 5.2768 5.2813 5.2899 5.2917 5.4899 5.4909 5.5815 5.5822 5.6432 5.6434 5.8989 5.8995 5.9439 5.9469 6.0589 6.0602 6.1466 6.1483 6.3124 6.3133 6.3754 6.3755 8.8594 8.8639 9.0150 9.0154 11.9940 12.0292 12.2883 12.3210 12.5399 12.6359 12.6750 12.7291 13.3269 13.3653 13.4840 13.6869 13.8081 13.9047 14.1462 14.1873 15.8637 15.9327 15.9537 16.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3796 0.1929 ( 25959 PWs) bands (ev): -36.2540 -36.2540 -36.2540 -36.2540 -36.1633 -36.1633 -36.1633 -36.1633 -14.2769 -14.2688 -14.2613 -14.2541 -14.1410 -14.1375 -14.1368 -14.1342 -13.2851 -13.2608 -13.2211 -13.2002 -13.1132 -13.1113 -13.1020 -13.0990 -12.8505 -12.8195 -12.7790 -12.7682 -12.4526 -12.4241 -12.2797 -12.2625 -11.5852 -11.5713 -11.3747 -11.3744 -10.9375 -10.9304 -10.8064 -10.7997 -10.4803 -10.4791 -10.3582 -10.3545 -9.4634 -9.4564 -9.3623 -9.3604 -9.2637 -9.2611 -9.1818 -9.1713 -3.3872 -3.3858 -3.2429 -3.2340 0.1002 0.1659 0.3580 0.3850 0.7686 0.7975 0.8409 0.8814 1.2510 1.3010 1.4433 1.4622 1.9052 1.9258 1.9752 2.0146 2.7249 2.7947 2.8405 2.8647 3.0941 3.1047 3.1483 3.1550 3.4418 3.4625 3.5643 3.5756 3.6448 3.6559 3.6731 3.6748 4.2764 4.2834 4.2977 4.3044 4.3733 4.3803 4.4204 4.4275 4.7585 4.7591 4.9315 4.9332 5.1557 5.1557 5.2621 5.2622 5.3074 5.3090 5.3785 5.3816 5.5566 5.5600 5.5695 5.5698 5.7621 5.7657 5.8728 5.8757 6.0402 6.0425 6.1262 6.1286 6.2168 6.2177 6.2500 6.2522 8.9462 8.9491 9.0205 9.0217 12.0221 12.0434 12.1674 12.1747 12.6346 12.6862 12.7093 12.7441 13.5408 13.5890 13.6669 13.7349 14.0610 14.1046 14.2781 14.2915 15.5964 15.6072 15.6332 15.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 25948 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -36.1661 -36.1661 -36.1661 -36.1661 -14.2730 -14.2531 -14.2491 -14.2488 -14.1662 -14.1658 -14.1364 -14.1361 -13.3309 -13.2878 -13.2750 -13.2159 -13.1613 -13.1213 -13.1213 -13.1077 -12.9388 -12.9333 -12.8135 -12.7938 -12.6749 -12.6519 -12.2813 -12.2430 -11.5075 -11.4930 -11.0911 -11.0903 -10.8479 -10.8372 -10.5437 -10.5348 -10.2985 -10.2962 -10.0807 -10.0720 -9.5711 -9.5527 -9.5293 -9.5242 -9.3159 -9.3098 -9.3076 -9.3074 -3.9088 -3.9067 -3.1984 -3.1942 -0.2860 -0.2562 0.4376 0.4417 0.7929 0.8687 1.0384 1.1046 1.1790 1.1932 1.4424 1.4766 1.6272 1.6733 1.8126 1.8229 2.3632 2.3940 2.6838 2.6897 3.0720 3.0793 3.4363 3.4623 3.5817 3.6060 3.7825 3.7849 3.8822 3.8831 3.9865 3.9902 4.3128 4.3130 4.4031 4.4050 4.4841 4.4901 4.6007 4.6014 4.7785 4.7793 4.9080 4.9103 5.1753 5.1765 5.2201 5.2234 5.3699 5.3744 5.5287 5.5377 5.5501 5.5613 5.6872 5.6873 5.7965 5.8073 5.8144 5.8232 5.9280 5.9341 6.0605 6.0617 6.1018 6.1041 6.3921 6.3921 8.3025 8.3069 9.0653 9.0749 11.7488 11.9583 12.1885 12.1949 12.2963 12.4694 12.8346 12.8487 13.3488 13.4084 13.7711 13.9811 14.2014 14.2460 14.9011 14.9568 15.5023 15.5347 15.9411 16.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1929 ( 25936 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -36.1661 -36.1661 -36.1661 -36.1661 -14.2693 -14.2610 -14.2483 -14.2463 -14.1628 -14.1624 -14.1416 -14.1416 -13.2927 -13.2797 -13.2728 -13.2367 -13.1481 -13.1353 -13.1184 -13.1072 -12.9046 -12.8993 -12.8302 -12.8207 -12.6238 -12.6123 -12.4519 -12.4312 -11.2510 -11.2334 -11.0442 -11.0432 -10.8698 -10.8577 -10.7488 -10.7434 -10.2780 -10.2771 -10.1471 -10.1439 -9.5094 -9.5004 -9.4878 -9.4846 -9.3209 -9.3175 -9.3157 -9.3157 -3.7545 -3.7536 -3.4049 -3.4028 -0.0864 -0.0577 0.2538 0.2725 0.8310 0.8773 1.0005 1.0446 1.1527 1.1936 1.2447 1.2768 1.6127 1.6661 1.8719 1.9000 2.6005 2.6148 3.0539 3.0552 3.1791 3.1906 3.2477 3.2547 3.3768 3.4021 3.7824 3.7931 3.9658 3.9742 4.0896 4.0937 4.2394 4.2467 4.4728 4.4809 4.5282 4.5282 4.7888 4.7910 4.7938 4.7957 4.9294 4.9301 5.1046 5.1075 5.1241 5.1257 5.2809 5.2840 5.2918 5.2918 5.4497 5.4501 5.5620 5.5637 5.7712 5.7718 5.8492 5.8504 5.9977 5.9987 6.0314 6.0316 6.0802 6.0816 6.2677 6.2679 8.5891 8.5912 8.9588 8.9633 12.0024 12.1245 12.2214 12.2836 12.3761 12.4899 12.6955 12.7527 13.5474 13.5691 13.7734 13.8099 14.2476 14.3072 14.5844 14.6475 15.8269 15.8756 16.0343 16.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1898-0.0000 ( 25923 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -36.1661 -36.1661 -36.1661 -36.1661 -14.2829 -14.2717 -14.2566 -14.2477 -14.1537 -14.1526 -14.1356 -14.1317 -13.3236 -13.2914 -13.2010 -13.1799 -13.1667 -13.1405 -13.1084 -13.1053 -12.9183 -12.8986 -12.7814 -12.7682 -12.6523 -12.6174 -12.2182 -12.1747 -11.5416 -11.5242 -11.1433 -11.1320 -10.7927 -10.7852 -10.6442 -10.6311 -10.5582 -10.5518 -10.1757 -10.1676 -9.6454 -9.6292 -9.4773 -9.4710 -9.2843 -9.2746 -9.1814 -9.1681 -3.7299 -3.7282 -3.1295 -3.1164 -0.3377 -0.2848 0.3689 0.4131 0.8301 0.9421 1.0191 1.1241 1.2606 1.2728 1.3218 1.3584 1.6867 1.7919 1.8537 1.9682 2.4933 2.5150 2.6610 2.7150 3.1312 3.1553 3.3421 3.3950 3.5428 3.5459 3.6477 3.6928 3.8166 3.8191 4.1263 4.1537 4.1915 4.1966 4.2995 4.3064 4.6116 4.6188 4.6767 4.6858 4.8146 4.8261 4.8921 4.8947 4.9960 5.0024 5.0830 5.0932 5.2785 5.2807 5.4117 5.4133 5.5164 5.5297 5.6405 5.6504 5.7359 5.7396 5.8800 5.8912 5.9895 5.9959 6.1351 6.1362 6.2155 6.2194 6.3861 6.3862 8.5596 8.5657 9.0397 9.0443 11.8748 12.0659 12.1819 12.3098 12.3116 12.4964 12.6846 12.7821 13.2751 13.3287 13.7413 13.9084 14.0645 14.1300 14.7229 14.7600 15.7290 15.7706 16.1392 16.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1898 0.1929 ( 25944 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -36.1661 -36.1661 -36.1661 -36.1661 -14.2993 -14.2728 -14.2476 -14.2356 -14.1554 -14.1504 -14.1379 -14.1357 -13.3149 -13.2906 -13.1957 -13.1833 -13.1641 -13.1357 -13.1123 -13.1004 -12.9148 -12.8757 -12.7871 -12.7730 -12.6023 -12.5593 -12.3907 -12.3416 -11.3346 -11.3126 -11.0460 -11.0292 -10.9762 -10.9626 -10.7701 -10.7620 -10.4327 -10.4263 -10.2446 -10.2360 -9.6157 -9.6029 -9.4750 -9.4670 -9.2577 -9.2459 -9.1952 -9.1814 -3.6296 -3.6257 -3.2775 -3.2695 -0.1956 -0.1438 0.2390 0.2941 0.7953 0.9021 0.9686 1.1019 1.2199 1.3101 1.3439 1.3854 1.5937 1.6871 1.9064 1.9443 2.6221 2.6611 3.0448 3.0591 3.0836 3.0999 3.2782 3.3085 3.4117 3.4365 3.8654 3.8734 3.9089 3.9117 4.0982 4.1119 4.2410 4.2610 4.3836 4.3886 4.4550 4.4629 4.5641 4.5749 4.7514 4.7578 4.8463 4.8573 5.0386 5.0417 5.2072 5.2163 5.2298 5.2330 5.3231 5.3280 5.3994 5.4045 5.6512 5.6546 5.6729 5.6763 5.8165 5.8226 6.0558 6.0586 6.0833 6.0861 6.1897 6.1914 6.2766 6.2783 8.7354 8.7410 9.0005 9.0027 11.9910 12.1194 12.2411 12.2782 12.4894 12.5259 12.6893 12.7746 13.4019 13.4480 13.6715 13.8031 14.1481 14.2630 14.6381 14.6734 15.7039 15.7651 16.1731 16.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3796-0.0000 ( 25941 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -36.1661 -36.1661 -36.1661 -36.1661 -14.2880 -14.2775 -14.2729 -14.2634 -14.1405 -14.1384 -14.1328 -14.1296 -13.2841 -13.2456 -13.2270 -13.1942 -13.1217 -13.1175 -13.1031 -13.1006 -12.8523 -12.8076 -12.7811 -12.7642 -12.4560 -12.4225 -12.1631 -12.1482 -11.5831 -11.5519 -11.2488 -11.2302 -10.9865 -10.9690 -10.8675 -10.8455 -10.5917 -10.5792 -10.3884 -10.3800 -9.5399 -9.5293 -9.4050 -9.3945 -9.2665 -9.2603 -9.1716 -9.1610 -3.3610 -3.3562 -3.1119 -3.0986 -0.2259 -0.1632 0.1041 0.1638 0.8807 0.9423 1.0595 1.1028 1.3408 1.3755 1.5028 1.5745 1.8303 1.8987 1.9285 2.0230 2.5850 2.6207 2.7896 2.8123 3.0285 3.0448 3.1408 3.1511 3.5057 3.5204 3.6335 3.6497 3.6870 3.7011 3.8117 3.8435 4.1237 4.1318 4.2342 4.2400 4.6124 4.6182 4.7004 4.7012 4.7786 4.7874 4.9286 4.9379 5.0475 5.0547 5.1924 5.1990 5.2364 5.2447 5.4504 5.4615 5.4729 5.4773 5.5771 5.5944 5.7981 5.8010 5.8937 5.8961 6.0371 6.0418 6.0969 6.0994 6.2821 6.2841 6.3482 6.3483 8.8607 8.8693 8.9826 8.9875 11.9687 12.0802 12.2006 12.3211 12.4999 12.5875 12.6830 12.7587 13.2413 13.3078 13.4607 13.6374 14.1510 14.2044 14.4265 14.4483 15.8760 15.8926 16.1182 16.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3796 0.1929 ( 25947 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -36.1661 -36.1661 -36.1661 -36.1661 -14.3126 -14.2973 -14.2469 -14.2374 -14.1445 -14.1419 -14.1333 -14.1286 -13.2919 -13.2548 -13.2128 -13.1946 -13.1205 -13.1161 -13.1062 -13.0953 -12.8486 -12.8198 -12.7747 -12.7668 -12.4337 -12.3896 -12.1919 -12.1439 -11.5789 -11.5597 -11.3473 -11.3325 -10.9597 -10.9507 -10.7902 -10.7777 -10.5429 -10.5354 -10.4404 -10.4314 -9.5439 -9.5307 -9.3799 -9.3740 -9.2823 -9.2710 -9.1734 -9.1639 -3.4182 -3.4153 -3.0752 -3.0697 -0.2718 -0.2363 0.1981 0.2508 0.8596 0.9290 1.0191 1.0935 1.3234 1.4081 1.5141 1.5948 1.6614 1.7427 2.0628 2.0946 2.6282 2.6614 2.9794 3.0187 3.0944 3.1206 3.2242 3.2567 3.4022 3.4291 3.5256 3.5400 3.7188 3.7307 3.8309 3.8463 4.1087 4.1112 4.4266 4.4334 4.4670 4.4731 4.6056 4.6093 4.7147 4.7197 4.9088 4.9120 5.1585 5.1608 5.2207 5.2248 5.3068 5.3098 5.3903 5.3940 5.4109 5.4138 5.6569 5.6605 5.6841 5.6890 5.8452 5.8502 6.0356 6.0395 6.0582 6.0617 6.1890 6.1909 6.2955 6.2965 8.9276 8.9369 9.0164 9.0236 11.9262 12.0217 12.2794 12.3230 12.5685 12.6006 12.7270 12.8282 13.2743 13.3698 13.5632 13.6879 14.1268 14.2806 14.6580 14.6673 15.5934 15.6201 16.0147 16.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 25948 PWs) bands (ev): -36.2465 -36.2465 -36.2465 -36.2465 -36.1710 -36.1710 -36.1710 -36.1710 -14.2862 -14.2766 -14.2656 -14.2655 -14.1562 -14.1554 -14.1448 -14.1445 -13.3079 -13.2922 -13.2292 -13.2047 -13.1662 -13.1491 -13.1138 -13.1085 -12.8710 -12.8464 -12.8308 -12.8024 -12.5759 -12.5251 -12.3956 -12.3398 -11.3206 -11.3025 -11.1389 -11.1310 -10.8076 -10.7928 -10.6754 -10.6640 -10.2888 -10.2840 -10.2046 -10.1973 -9.6322 -9.6259 -9.5906 -9.5848 -9.3072 -9.3065 -9.3021 -9.3008 -3.6269 -3.6235 -3.3524 -3.3477 -0.2435 -0.2112 0.0103 0.0311 0.8415 0.9406 1.0206 1.0669 1.2254 1.2593 1.3079 1.4294 1.5882 1.6126 1.6677 1.6706 2.6630 2.7031 2.8312 2.8575 3.0922 3.1162 3.2772 3.3063 3.4732 3.4834 3.7343 3.7418 3.9247 3.9455 4.0105 4.0330 4.1941 4.2094 4.5274 4.5293 4.6479 4.6571 4.7838 4.7847 4.9011 4.9023 4.9216 4.9236 5.1806 5.1871 5.2428 5.2449 5.4301 5.4380 5.5271 5.5283 5.6453 5.6501 5.7450 5.7488 5.7565 5.7593 5.8139 5.8178 5.9336 5.9345 5.9625 5.9661 6.1846 6.1874 6.3182 6.3196 8.6791 8.6875 8.9234 8.9354 11.7895 11.8921 11.9582 12.0044 12.4645 12.5631 12.6273 12.6596 13.3435 13.4122 13.6166 13.8184 14.6474 14.7432 14.9744 15.0526 15.7646 15.8079 15.8907 15.9863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1929 ( 25938 PWs) bands (ev): -36.2465 -36.2465 -36.2465 -36.2465 -36.1710 -36.1710 -36.1710 -36.1710 -14.2870 -14.2796 -14.2696 -14.2608 -14.1584 -14.1565 -14.1440 -14.1428 -13.2863 -13.2743 -13.2505 -13.2311 -13.1589 -13.1359 -13.1248 -13.1055 -12.8643 -12.8531 -12.8222 -12.8073 -12.5181 -12.4937 -12.4264 -12.3978 -11.2769 -11.2638 -11.1653 -11.1626 -10.8323 -10.8163 -10.7810 -10.7808 -10.2075 -10.2065 -10.1380 -10.1332 -9.6148 -9.6101 -9.5833 -9.5792 -9.3236 -9.3232 -9.3215 -9.3207 -3.5896 -3.5880 -3.4548 -3.4525 -0.1591 -0.1372 -0.0221 -0.0186 0.8537 0.8934 0.9479 0.9694 1.2128 1.2943 1.3903 1.3935 1.8120 1.8526 1.8886 1.8965 2.4118 2.4265 2.6962 2.7015 3.2023 3.2024 3.2380 3.2527 3.5444 3.5622 3.6270 3.6299 3.8955 3.9001 4.1919 4.2001 4.3498 4.3630 4.5390 4.5425 4.6681 4.6718 4.7114 4.7137 4.9331 4.9347 4.9484 4.9536 5.1918 5.1947 5.2030 5.2033 5.3950 5.3950 5.4101 5.4119 5.5235 5.5240 5.5411 5.5434 5.7974 5.7981 5.8025 5.8083 5.9767 5.9772 5.9958 5.9975 6.1711 6.1725 6.2350 6.2365 8.8208 8.8249 8.9408 8.9467 11.9917 12.0850 12.1125 12.1757 12.4599 12.5232 12.5678 12.6406 13.4675 13.5285 13.6042 13.6943 14.4823 14.5164 14.5910 14.6432 15.9800 16.0681 16.0795 16.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1898-0.0000 ( 25953 PWs) bands (ev): -36.2465 -36.2465 -36.2465 -36.2465 -36.1710 -36.1710 -36.1710 -36.1710 -14.2947 -14.2888 -14.2698 -14.2674 -14.1491 -14.1469 -14.1411 -14.1380 -13.3032 -13.2941 -13.1896 -13.1794 -13.1629 -13.1473 -13.1108 -13.1075 -12.8690 -12.8580 -12.7763 -12.7705 -12.5156 -12.4618 -12.3165 -12.2614 -11.3633 -11.3538 -11.1858 -11.1799 -10.7848 -10.7722 -10.7081 -10.6939 -10.5060 -10.4981 -10.3601 -10.3530 -9.6533 -9.6455 -9.5707 -9.5671 -9.2700 -9.2592 -9.2343 -9.2226 -3.4648 -3.4607 -3.2275 -3.2186 -0.3108 -0.2785 -0.0417 -0.0235 0.8519 0.9316 0.9778 1.0849 1.1772 1.2139 1.3569 1.3881 1.6981 1.7255 1.8628 1.9227 2.6590 2.6912 2.8753 2.9095 2.9981 3.0337 3.2349 3.2558 3.6144 3.6256 3.7735 3.8188 3.9888 4.0110 4.1777 4.1963 4.2409 4.2696 4.3470 4.3770 4.5366 4.5470 4.6662 4.6742 4.8733 4.8790 4.9930 4.9973 5.1260 5.1381 5.2235 5.2246 5.2914 5.2958 5.3860 5.3924 5.5608 5.5635 5.5962 5.6069 5.7075 5.7089 5.8032 5.8053 6.0366 6.0391 6.0710 6.0725 6.1528 6.1556 6.3057 6.3065 8.7891 8.7920 8.9518 8.9564 11.8887 11.9699 12.0792 12.1138 12.4237 12.5759 12.6491 12.6957 13.2421 13.3472 13.5237 13.7024 14.6704 14.6929 14.9281 14.9971 15.8135 15.8178 15.9525 15.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1898 0.1929 ( 25946 PWs) bands (ev): -36.2465 -36.2465 -36.2465 -36.2465 -36.1710 -36.1710 -36.1710 -36.1710 -14.3241 -14.2999 -14.2493 -14.2439 -14.1572 -14.1461 -14.1382 -14.1359 -13.3048 -13.2853 -13.1932 -13.1820 -13.1746 -13.1291 -13.1177 -13.1007 -12.8943 -12.8444 -12.7829 -12.7660 -12.4908 -12.4412 -12.3424 -12.2819 -11.2957 -11.2759 -11.1644 -11.1464 -10.9285 -10.9102 -10.8413 -10.8293 -10.3842 -10.3806 -10.2879 -10.2717 -9.7246 -9.7177 -9.5266 -9.5206 -9.2546 -9.2417 -9.2288 -9.2156 -3.5305 -3.5253 -3.2241 -3.2195 -0.3814 -0.3534 0.0340 0.0871 0.7843 0.8685 0.9985 1.0814 1.1645 1.2414 1.4525 1.5280 1.8341 1.8567 2.0026 2.0775 2.4181 2.4819 2.7154 2.7214 3.2324 3.2809 3.3994 3.4382 3.6072 3.6163 3.7701 3.7978 3.8977 3.9091 4.1141 4.1256 4.1731 4.1766 4.3326 4.3555 4.5355 4.5465 4.6669 4.6726 4.8089 4.8158 5.0231 5.0278 5.1357 5.1431 5.2175 5.2261 5.3044 5.3091 5.3900 5.3941 5.4544 5.4588 5.6005 5.6051 5.6768 5.6844 5.7956 5.7990 5.9649 5.9674 6.1064 6.1087 6.1636 6.1671 6.2458 6.2472 8.8699 8.8718 8.9975 9.0006 12.0026 12.1123 12.2411 12.3054 12.4317 12.5431 12.5987 12.7070 13.1970 13.3239 13.6377 13.7548 14.3440 14.4330 14.8387 14.8879 15.7041 15.7535 16.2624 16.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3796-0.0000 ( 25939 PWs) bands (ev): -36.2465 -36.2465 -36.2464 -36.2464 -36.1709 -36.1709 -36.1709 -36.1709 -14.2971 -14.2923 -14.2847 -14.2809 -14.1399 -14.1378 -14.1359 -14.1337 -13.2689 -13.2543 -13.2205 -13.2065 -13.1209 -13.1186 -13.1076 -13.1060 -12.8229 -12.8089 -12.7723 -12.7668 -12.2730 -12.2410 -12.1243 -12.0980 -11.5435 -11.5337 -11.3928 -11.3799 -10.8235 -10.8064 -10.7869 -10.7697 -10.6752 -10.6554 -10.5717 -10.5633 -9.5460 -9.5379 -9.4769 -9.4734 -9.3043 -9.2981 -9.2612 -9.2519 -3.1595 -3.1585 -3.0577 -3.0499 -0.3435 -0.3140 -0.2057 -0.1871 0.8988 0.9423 0.9931 1.0606 1.2093 1.2743 1.3173 1.3699 2.0150 2.0173 2.0975 2.1498 2.7929 2.8091 2.8693 2.9001 3.0433 3.0760 3.2484 3.2720 3.3979 3.4210 3.5175 3.5341 3.9397 3.9506 4.0152 4.0278 4.3823 4.3941 4.4931 4.4987 4.6270 4.6484 4.7544 4.7623 4.8103 4.8154 4.9551 4.9586 5.0552 5.0641 5.1293 5.1334 5.2390 5.2415 5.2997 5.3031 5.5244 5.5265 5.6005 5.6092 5.6523 5.6531 5.7279 5.7296 6.0116 6.0143 6.0491 6.0543 6.1550 6.1556 6.2435 6.2438 8.8976 8.9032 8.9518 8.9570 12.0043 12.0939 12.1349 12.1741 12.6140 12.6882 12.7268 12.8061 13.1727 13.2028 13.3143 13.4234 14.7471 14.7771 14.8678 14.9084 15.8628 15.8731 16.0506 16.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3796 0.1929 ( 25960 PWs) bands (ev): -36.2465 -36.2465 -36.2465 -36.2464 -36.1709 -36.1709 -36.1709 -36.1709 -14.3401 -14.3287 -14.2420 -14.2347 -14.1474 -14.1436 -14.1307 -14.1271 -13.2881 -13.2623 -13.2014 -13.1848 -13.1271 -13.1183 -13.1117 -13.1015 -12.8414 -12.8164 -12.7691 -12.7664 -12.3526 -12.3220 -12.0335 -11.9879 -11.5345 -11.5158 -11.3276 -11.3115 -10.9579 -10.9456 -10.8351 -10.8288 -10.6178 -10.6085 -10.5659 -10.5553 -9.6410 -9.6343 -9.4182 -9.4101 -9.2681 -9.2568 -9.2106 -9.2007 -3.3845 -3.3814 -2.8784 -2.8750 -0.6503 -0.6389 0.0531 0.0831 0.8691 0.9557 1.0755 1.1623 1.2971 1.3601 1.4956 1.5370 1.9735 2.0023 2.1340 2.1594 2.5558 2.6086 2.9430 2.9830 3.1048 3.1200 3.2345 3.2642 3.4266 3.4431 3.6924 3.7042 3.8114 3.8170 4.0157 4.0369 4.1542 4.1594 4.4593 4.4775 4.5859 4.5987 4.6647 4.6738 4.8196 4.8280 4.9731 4.9796 5.0665 5.0701 5.1813 5.1839 5.2978 5.2991 5.3551 5.3606 5.4257 5.4302 5.5261 5.5286 5.6873 5.6894 5.7546 5.7573 5.9952 5.9970 6.0381 6.0415 6.1421 6.1436 6.2014 6.2025 8.9508 8.9549 9.0088 9.0146 12.0379 12.1631 12.2390 12.3142 12.5517 12.5683 12.7516 12.9170 12.9584 13.0856 13.5988 13.6858 14.3840 14.4754 15.0766 15.0850 15.6158 15.6544 16.3645 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5023 ev ! total energy = -831.65976356 Ry Harris-Foulkes estimate = -831.65976356 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -292.59971090 Ry hartree contribution = 223.50700746 Ry xc contribution = -234.99057624 Ry ewald contribution = -527.57648388 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Li2SnTeO6.save init_run : 13.11s CPU 7.47s WALL ( 1 calls) electrons : 432.37s CPU 294.20s WALL ( 1 calls) Called by init_run: wfcinit : 11.45s CPU 6.49s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 348.42s CPU 249.72s WALL ( 18 calls) sum_band : 76.42s CPU 40.20s WALL ( 18 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.25s CPU 0.13s WALL ( 19 calls) newd : 7.04s CPU 4.03s WALL ( 19 calls) mix_rho : 0.32s CPU 0.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.92s CPU 0.98s WALL ( 666 calls) cegterg : 330.48s CPU 240.26s WALL ( 324 calls) Called by sum_band: sum_band:bec : 7.64s CPU 3.86s WALL ( 324 calls) addusdens : 3.35s CPU 2.12s WALL ( 18 calls) Called by *egterg: h_psi : 220.00s CPU 145.52s WALL ( 1282 calls) s_psi : 22.48s CPU 16.42s WALL ( 1282 calls) g_psi : 0.38s CPU 0.32s WALL ( 940 calls) cdiaghg : 45.60s CPU 42.50s WALL ( 1264 calls) cegterg:over : 13.69s CPU 13.63s WALL ( 940 calls) cegterg:upda : 14.19s CPU 11.29s WALL ( 940 calls) cegterg:last : 4.42s CPU 4.40s WALL ( 324 calls) cdiaghg:chol : 2.01s CPU 2.02s WALL ( 1264 calls) cdiaghg:inve : 1.72s CPU 1.47s WALL ( 1264 calls) cdiaghg:para : 2.98s CPU 3.02s WALL ( 2528 calls) Called by h_psi: h_psi:vloc : 169.27s CPU 111.11s WALL ( 1282 calls) h_psi:vnl : 49.80s CPU 33.75s WALL ( 1282 calls) add_vuspsi : 24.88s CPU 16.89s WALL ( 1282 calls) General routines calbec : 40.80s CPU 24.98s WALL ( 1606 calls) fft : 0.92s CPU 0.48s WALL ( 357 calls) fftw : 202.36s CPU 127.09s WALL ( 567252 calls) Parallel routines fft_scatter : 141.28s CPU 93.12s WALL ( 567609 calls) PWSCF : 7m39.13s CPU 5m24.20s WALL This run was terminated on: 6:50: 8 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=