Program PWSCF v.5.1.1 starts on 18Dec2015 at 8:39:51 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 29 8 2697 1183 174 Max 52 30 9 2707 1204 177 Sum 2455 1417 397 129649 57313 8407 bravais-lattice index = 14 lattice parameter (alat) = 10.4861 a.u. unit-cell volume = 1317.8422 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.486090 celldm(2)= 1.000000 celldm(3)= 1.319751 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.319751 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.757719 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 24 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 0.2525728), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2309401 0.2525728), wk = 0.0533333 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4618802 0.2525728), wk = 0.0533333 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.3464102 0.2525728), wk = 0.0533333 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.5773503 0.2525728), wk = 0.0533333 k( 11) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.2309401 -0.2525728), wk = 0.0533333 k( 13) = ( -0.2000000 0.1154701 0.2525728), wk = 0.0266667 k( 14) = ( 0.2000000 -0.1154701 0.2525728), wk = 0.0266667 k( 15) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0266667 k( 16) = ( 0.0000000 0.4618802 -0.2525728), wk = 0.0533333 k( 17) = ( -0.4000000 0.2309401 0.2525728), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2309401 0.2525728), wk = 0.0266667 k( 19) = ( -0.2000000 0.3464102 -0.0000000), wk = 0.0533333 k( 20) = ( -0.2000000 0.3464102 -0.2525728), wk = 0.0533333 k( 21) = ( 0.2000000 -0.3464102 -0.2525728), wk = 0.0533333 k( 22) = ( -0.4000000 0.4618802 -0.0000000), wk = 0.0266667 k( 23) = ( 0.2000000 -0.5773503 -0.2525728), wk = 0.0533333 k( 24) = ( -0.4000000 0.4618802 0.2525728), wk = 0.0533333 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0533333 k( 13) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 15) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 19) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 20) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 21) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0533333 k( 22) = ( -0.4000000 0.6000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.2000000 -0.6000000 -0.3333333), wk = 0.0533333 k( 24) = ( -0.4000000 0.6000000 0.3333333), wk = 0.0533333 Dense grid: 129649 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 57313 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 320, 108) NL pseudopotentials 0.56 Mb ( 160, 228) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2699) G-vector shells 0.01 Mb ( 1287) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 320, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 0.75 Mb ( 228, 2, 108) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 89.99402, renormalised to 90.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 61.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 71.7 secs total energy = -604.47216017 Ry Harris-Foulkes estimate = -605.08034914 Ry estimated scf accuracy < 1.50547961 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 94.4 secs total energy = -604.62840428 Ry Harris-Foulkes estimate = -604.68848868 Ry estimated scf accuracy < 0.17498635 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.0 total cpu time spent up to now is 129.2 secs total energy = -604.65704862 Ry Harris-Foulkes estimate = -604.73389183 Ry estimated scf accuracy < 3.50184582 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 149.5 secs total energy = -604.67191192 Ry Harris-Foulkes estimate = -604.70473394 Ry estimated scf accuracy < 0.22785059 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.0 total cpu time spent up to now is 175.3 secs total energy = -604.66898747 Ry Harris-Foulkes estimate = -604.70798948 Ry estimated scf accuracy < 1.68514840 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 2.1 total cpu time spent up to now is 198.5 secs total energy = -604.68255231 Ry Harris-Foulkes estimate = -604.69951110 Ry estimated scf accuracy < 0.22253118 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.9 total cpu time spent up to now is 220.3 secs total energy = -604.68656929 Ry Harris-Foulkes estimate = -604.68811045 Ry estimated scf accuracy < 0.00564607 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 3.8 total cpu time spent up to now is 257.2 secs total energy = -604.68446846 Ry Harris-Foulkes estimate = -604.69439499 Ry estimated scf accuracy < 0.52983562 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 3.0 total cpu time spent up to now is 284.3 secs total energy = -604.68901892 Ry Harris-Foulkes estimate = -604.68969813 Ry estimated scf accuracy < 0.00323779 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 303.5 secs total energy = -604.68902203 Ry Harris-Foulkes estimate = -604.68916144 Ry estimated scf accuracy < 0.00052972 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 337.2 secs total energy = -604.68915696 Ry Harris-Foulkes estimate = -604.68930449 Ry estimated scf accuracy < 0.00908188 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 360.0 secs total energy = -604.68921256 Ry Harris-Foulkes estimate = -604.68925713 Ry estimated scf accuracy < 0.00019963 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 379.1 secs total energy = -604.68919969 Ry Harris-Foulkes estimate = -604.68921995 Ry estimated scf accuracy < 0.00006475 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 3.1 total cpu time spent up to now is 407.0 secs total energy = -604.68921258 Ry Harris-Foulkes estimate = -604.68921230 Ry estimated scf accuracy < 0.00000638 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-09, avg # of iterations = 3.8 total cpu time spent up to now is 435.5 secs total energy = -604.68921356 Ry Harris-Foulkes estimate = -604.68921381 Ry estimated scf accuracy < 0.00000573 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 458.5 secs total energy = -604.68921355 Ry Harris-Foulkes estimate = -604.68921427 Ry estimated scf accuracy < 0.00001567 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 480.3 secs total energy = -604.68921376 Ry Harris-Foulkes estimate = -604.68921384 Ry estimated scf accuracy < 0.00000037 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-10, avg # of iterations = 3.1 total cpu time spent up to now is 507.9 secs total energy = -604.68921384 Ry Harris-Foulkes estimate = -604.68921386 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.5 total cpu time spent up to now is 528.8 secs total energy = -604.68921384 Ry Harris-Foulkes estimate = -604.68921385 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.8 total cpu time spent up to now is 567.6 secs total energy = -604.68921385 Ry Harris-Foulkes estimate = -604.68921386 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 588.0 secs total energy = -604.68921385 Ry Harris-Foulkes estimate = -604.68921385 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 608.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7207 PWs) bands (ev): -19.6152 -19.6152 -19.5157 -19.5157 -19.5157 -19.5157 -14.9146 -14.9146 -14.9146 -14.9146 -14.9025 -14.9025 -6.0431 -6.0431 -6.0054 -6.0054 -5.9692 -5.9692 -5.9540 -5.9540 -5.9481 -5.9481 -5.9362 -5.9362 -5.0280 -5.0280 -5.0237 -5.0237 -4.9150 -4.9150 -3.8786 -3.8786 -3.8450 -3.8450 -3.8181 -3.8181 -3.7814 -3.7814 -3.7764 -3.7764 -3.7386 -3.7386 -3.7049 -3.7049 -3.6129 -3.6129 -3.5661 -3.5661 -2.0676 -2.0676 -2.0333 -2.0333 -2.0331 -2.0331 -1.7127 -1.7127 -1.4204 -1.4204 -1.4055 -1.4055 -1.1552 -1.1552 -1.1132 -1.1132 -1.1072 -1.1072 1.1664 1.1664 1.1692 1.1692 1.2051 1.2051 2.9594 2.9594 2.9989 2.9989 3.0431 3.0431 3.6391 3.6391 3.7460 3.7460 3.7577 3.7577 4.9306 4.9306 5.0564 5.0564 5.0791 5.0791 6.7541 6.7541 7.5895 7.5895 7.6224 7.6224 8.9661 8.9661 8.9687 8.9687 9.8036 9.8036 10.6145 10.6145 10.9033 10.9033 11.1952 11.1952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2526 ( 7218 PWs) bands (ev): -19.5991 -19.5991 -19.5595 -19.5595 -19.4876 -19.4875 -14.9149 -14.9149 -14.9129 -14.9128 -14.9068 -14.9067 -6.0324 -6.0182 -6.0050 -5.9949 -5.9803 -5.9624 -5.9558 -5.9532 -5.9503 -5.9474 -5.9441 -5.9426 -5.0480 -5.0467 -4.9863 -4.9557 -4.9521 -4.9009 -3.8631 -3.8624 -3.8600 -3.8320 -3.8203 -3.8150 -3.7806 -3.7742 -3.7728 -3.7558 -3.7474 -3.7300 -3.7021 -3.6853 -3.6546 -3.6446 -3.5999 -3.5892 -2.0439 -2.0379 -1.9802 -1.9734 -1.9710 -1.9700 -1.7781 -1.7701 -1.6874 -1.6872 -1.2295 -1.2071 -1.1605 -1.1602 -1.1458 -1.1324 -1.1286 -1.1241 1.0292 1.0336 1.1238 1.1327 1.7767 1.7863 2.6737 2.7292 2.7381 2.7610 2.7658 2.7757 3.6090 3.6114 3.8668 3.8861 3.9607 3.9626 4.7173 4.7349 4.9970 5.0298 5.2410 5.2570 6.8646 6.9669 7.1323 7.2451 8.1701 8.1801 9.1148 9.1390 9.2955 9.3490 9.9241 10.0138 10.2131 10.5840 10.6141 11.0707 11.0985 11.2519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7172 PWs) bands (ev): -19.6050 -19.6050 -19.5231 -19.5231 -19.5174 -19.5174 -14.9175 -14.9173 -14.9153 -14.9151 -14.8994 -14.8993 -6.0259 -6.0193 -5.9972 -5.9876 -5.9679 -5.9633 -5.9538 -5.9513 -5.9492 -5.9444 -5.9416 -5.9347 -5.0628 -5.0466 -5.0164 -5.0033 -4.9294 -4.9103 -3.8765 -3.8590 -3.8424 -3.8396 -3.8129 -3.8095 -3.7969 -3.7742 -3.7658 -3.7650 -3.7420 -3.7371 -3.7207 -3.7135 -3.6576 -3.6333 -3.5993 -3.5949 -2.2094 -2.1875 -2.0276 -2.0183 -1.9922 -1.9820 -1.8343 -1.8157 -1.4096 -1.4045 -1.3132 -1.3078 -1.1839 -1.1761 -1.1569 -1.1464 -1.0881 -1.0820 1.0108 1.0150 1.2665 1.2684 1.5594 1.5683 2.8993 2.9089 2.9539 2.9742 3.1566 3.1730 3.6113 3.6189 3.7007 3.7107 3.7806 3.8035 4.7024 4.7191 4.9902 5.0121 5.1717 5.1732 6.9685 7.0589 7.5739 7.6013 7.6643 7.6894 8.6875 8.8310 8.9337 9.0861 9.6296 9.7170 10.2592 10.4249 10.8501 11.0705 11.3113 11.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2526 ( 7182 PWs) bands (ev): -19.5918 -19.5918 -19.5566 -19.5566 -19.4966 -19.4966 -14.9204 -14.9203 -14.9116 -14.9114 -14.9031 -14.9030 -6.0177 -6.0013 -5.9955 -5.9767 -5.9750 -5.9571 -5.9556 -5.9530 -5.9513 -5.9452 -5.9423 -5.9400 -5.0726 -5.0372 -4.9925 -4.9769 -4.9307 -4.9079 -3.8795 -3.8584 -3.8290 -3.8275 -3.8242 -3.7949 -3.7907 -3.7829 -3.7682 -3.7612 -3.7441 -3.7297 -3.7196 -3.6963 -3.6754 -3.6509 -3.6261 -3.6121 -2.1779 -2.1723 -2.1352 -2.1206 -1.9368 -1.9206 -1.7539 -1.7463 -1.5249 -1.5176 -1.3354 -1.3290 -1.1726 -1.1683 -1.1340 -1.1218 -1.0782 -1.0685 1.0115 1.0161 1.3255 1.3327 1.7700 1.7799 2.3789 2.3882 2.8251 2.8303 3.1492 3.1624 3.6208 3.6290 3.8988 3.9135 3.9646 3.9696 4.6888 4.7227 4.8726 4.9136 5.2243 5.2312 7.0684 7.1732 7.2804 7.3982 7.9850 8.0144 8.8463 9.0631 9.2016 9.2289 9.5735 9.7150 10.0391 10.3786 10.6113 10.7139 11.0131 11.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7170 PWs) bands (ev): -19.5816 -19.5816 -19.5420 -19.5420 -19.5202 -19.5201 -14.9195 -14.9192 -14.9167 -14.9165 -14.8964 -14.8963 -5.9974 -5.9874 -5.9798 -5.9735 -5.9609 -5.9567 -5.9530 -5.9503 -5.9465 -5.9391 -5.9369 -5.9332 -5.0890 -5.0683 -5.0099 -4.9868 -4.9505 -4.9293 -3.8442 -3.8350 -3.8327 -3.8267 -3.8024 -3.7966 -3.7923 -3.7772 -3.7691 -3.7581 -3.7489 -3.7436 -3.7367 -3.7132 -3.6921 -3.6775 -3.6645 -3.6586 -2.3137 -2.2983 -2.1730 -2.1695 -1.9506 -1.9446 -1.7534 -1.7425 -1.4991 -1.4951 -1.3422 -1.3352 -1.1842 -1.1792 -1.1062 -1.1023 -1.0694 -1.0639 0.9451 0.9463 1.5093 1.5105 1.9000 1.9034 2.8791 2.8849 2.9378 2.9525 3.1322 3.1412 3.6202 3.6371 3.7752 3.7787 3.8685 3.8788 4.4360 4.4533 4.7936 4.8087 5.2348 5.2424 7.3155 7.4500 7.5196 7.5985 7.8449 7.8720 8.5175 8.6576 9.0010 9.1163 9.4275 9.6380 9.7026 9.9337 10.7368 10.8877 10.9859 11.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2526 ( 7144 PWs) bands (ev): -19.5780 -19.5780 -19.5478 -19.5478 -19.5174 -19.5174 -14.9262 -14.9261 -14.9101 -14.9098 -14.8993 -14.8992 -5.9954 -5.9818 -5.9788 -5.9646 -5.9601 -5.9556 -5.9531 -5.9503 -5.9434 -5.9389 -5.9355 -5.9312 -5.0852 -5.0414 -5.0006 -4.9893 -4.9329 -4.9316 -3.8555 -3.8380 -3.8316 -3.8173 -3.7992 -3.7909 -3.7826 -3.7765 -3.7688 -3.7563 -3.7450 -3.7407 -3.7291 -3.7209 -3.6907 -3.6804 -3.6746 -3.6630 -2.3576 -2.3424 -2.2541 -2.2491 -1.8998 -1.8936 -1.6558 -1.6479 -1.5683 -1.5568 -1.3386 -1.3295 -1.2042 -1.1999 -1.1290 -1.1201 -1.0334 -1.0228 1.0219 1.0270 1.5664 1.5692 1.7236 1.7299 2.5639 2.5850 2.9534 2.9703 3.0036 3.0152 3.8189 3.8219 3.9138 3.9339 4.0649 4.0721 4.4315 4.4399 4.8200 4.8311 5.1732 5.1868 7.3551 7.4081 7.6465 7.7284 7.8412 7.8844 8.6812 8.7572 8.8360 8.8794 9.3396 9.4100 9.8914 10.0796 10.5526 10.5939 10.8811 10.9158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 7175 PWs) bands (ev): -19.5879 -19.5878 -19.5357 -19.5356 -19.5206 -19.5206 -14.9192 -14.9189 -14.9163 -14.9161 -14.8970 -14.8969 -6.0002 -5.9999 -5.9840 -5.9741 -5.9622 -5.9566 -5.9524 -5.9510 -5.9441 -5.9418 -5.9369 -5.9349 -5.0750 -5.0653 -5.0129 -5.0032 -4.9381 -4.9296 -3.8455 -3.8446 -3.8346 -3.8277 -3.8050 -3.8029 -3.7951 -3.7833 -3.7681 -3.7625 -3.7459 -3.7442 -3.7264 -3.7179 -3.6871 -3.6674 -3.6461 -3.6367 -2.2895 -2.2675 -2.0731 -2.0724 -2.0084 -2.0033 -1.8429 -1.8305 -1.4045 -1.3994 -1.3891 -1.3844 -1.1680 -1.1623 -1.1167 -1.1066 -1.0730 -1.0678 1.0441 1.0460 1.3722 1.3763 1.8076 1.8107 2.8816 2.8858 2.9417 2.9536 3.2294 3.2452 3.6089 3.6452 3.6477 3.6685 3.8510 3.8731 4.5225 4.5280 4.9044 4.9108 5.1642 5.1709 7.2637 7.4456 7.5548 7.6148 7.7544 7.7764 8.6165 8.7232 8.8772 9.0613 9.5030 9.6516 9.8537 10.0828 10.5824 10.6832 11.0603 11.1530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2526 ( 7171 PWs) bands (ev): -19.5795 -19.5795 -19.5529 -19.5529 -19.5111 -19.5111 -14.9261 -14.9260 -14.9091 -14.9089 -14.9003 -14.9001 -6.0010 -5.9892 -5.9822 -5.9660 -5.9608 -5.9552 -5.9540 -5.9485 -5.9439 -5.9395 -5.9374 -5.9343 -5.0839 -5.0281 -5.0204 -4.9845 -4.9373 -4.9156 -3.8626 -3.8413 -3.8265 -3.8208 -3.8050 -3.7998 -3.7859 -3.7773 -3.7707 -3.7511 -3.7464 -3.7406 -3.7363 -3.7142 -3.6954 -3.6773 -3.6488 -3.6433 -2.3335 -2.3289 -2.1972 -2.1916 -1.9428 -1.9406 -1.6715 -1.6671 -1.5168 -1.5131 -1.3615 -1.3578 -1.2103 -1.2073 -1.1305 -1.1245 -1.0238 -1.0168 1.1485 1.1529 1.4273 1.4319 1.6438 1.6518 2.5453 2.5533 2.8726 2.8873 3.1371 3.1395 3.7643 3.7708 3.9486 3.9590 4.0088 4.0222 4.5053 4.5148 4.8725 4.8946 5.1430 5.1513 7.3330 7.3844 7.5919 7.6614 7.7876 7.8412 8.5965 8.7484 8.9063 8.9765 9.3047 9.3989 10.0890 10.3311 10.6458 10.8141 11.1064 11.2258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7134 PWs) bands (ev): -19.5688 -19.5688 -19.5515 -19.5515 -19.5229 -19.5229 -14.9190 -14.9189 -14.9174 -14.9173 -14.8961 -14.8961 -5.9896 -5.9874 -5.9846 -5.9693 -5.9567 -5.9553 -5.9476 -5.9455 -5.9433 -5.9358 -5.9319 -5.9315 -5.0784 -5.0621 -5.0224 -4.9958 -4.9588 -4.9487 -3.8384 -3.8275 -3.8189 -3.8159 -3.8015 -3.7963 -3.7879 -3.7825 -3.7705 -3.7677 -3.7406 -3.7396 -3.7244 -3.7237 -3.7121 -3.7025 -3.6691 -3.6661 -2.3082 -2.3024 -2.1302 -2.1222 -2.0163 -2.0065 -1.8235 -1.8190 -1.4940 -1.4936 -1.3944 -1.3938 -1.1251 -1.1218 -1.0965 -1.0905 -1.0673 -1.0659 1.0734 1.0738 1.5558 1.5602 1.8184 1.8217 2.8988 2.9011 2.9444 2.9472 3.1437 3.1479 3.6930 3.7015 3.7419 3.7569 3.8726 3.8812 4.4816 4.4844 4.7374 4.7461 5.1727 5.1782 7.4217 7.4974 7.6117 7.6544 7.8871 7.9104 8.6010 8.6896 8.9081 9.0500 9.4346 9.4413 9.7420 9.8021 10.4812 10.5001 10.5893 10.6558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2526 ( 7164 PWs) bands (ev): -19.5708 -19.5708 -19.5459 -19.5459 -19.5260 -19.5260 -14.9289 -14.9288 -14.9078 -14.9075 -14.8991 -14.8989 -5.9926 -5.9826 -5.9779 -5.9640 -5.9595 -5.9528 -5.9446 -5.9427 -5.9409 -5.9353 -5.9312 -5.9286 -5.0916 -5.0490 -4.9970 -4.9811 -4.9502 -4.9394 -3.8383 -3.8250 -3.8193 -3.8118 -3.7994 -3.7930 -3.7767 -3.7755 -3.7685 -3.7613 -3.7525 -3.7425 -3.7333 -3.7242 -3.7168 -3.7061 -3.6740 -3.6526 -2.3979 -2.3904 -2.2346 -2.2304 -1.9307 -1.9270 -1.7046 -1.7003 -1.5253 -1.5149 -1.3736 -1.3698 -1.2067 -1.2003 -1.1367 -1.1333 -0.9906 -0.9874 1.1876 1.1923 1.5219 1.5236 1.6618 1.6639 2.7379 2.7579 2.8450 2.8525 2.9804 2.9905 3.8578 3.8761 3.9622 3.9743 4.0922 4.1029 4.3407 4.3464 4.8806 4.8937 5.1214 5.1330 7.4824 7.5473 7.6202 7.6893 7.9009 7.9207 8.5789 8.5961 8.7067 8.7546 9.0641 9.1317 10.2179 10.3263 10.6360 10.7196 11.0605 11.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.0000 ( 7172 PWs) bands (ev): -19.6050 -19.6050 -19.5231 -19.5231 -19.5174 -19.5174 -14.9175 -14.9173 -14.9153 -14.9151 -14.8994 -14.8993 -6.0259 -6.0193 -5.9972 -5.9876 -5.9679 -5.9633 -5.9538 -5.9513 -5.9492 -5.9444 -5.9416 -5.9347 -5.0628 -5.0466 -5.0164 -5.0033 -4.9294 -4.9103 -3.8765 -3.8590 -3.8424 -3.8396 -3.8129 -3.8095 -3.7969 -3.7742 -3.7658 -3.7650 -3.7420 -3.7371 -3.7207 -3.7135 -3.6576 -3.6333 -3.5993 -3.5949 -2.2094 -2.1875 -2.0276 -2.0183 -1.9922 -1.9820 -1.8343 -1.8157 -1.4096 -1.4045 -1.3132 -1.3078 -1.1839 -1.1761 -1.1569 -1.1464 -1.0881 -1.0820 1.0108 1.0150 1.2665 1.2684 1.5594 1.5683 2.8993 2.9089 2.9539 2.9742 3.1566 3.1730 3.6113 3.6189 3.7007 3.7107 3.7806 3.8035 4.7024 4.7191 4.9902 5.0121 5.1717 5.1732 6.9685 7.0589 7.5739 7.6013 7.6643 7.6894 8.6875 8.8310 8.9337 9.0861 9.6296 9.7170 10.2592 10.4249 10.8501 11.0705 11.3113 11.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2526 ( 7182 PWs) bands (ev): -19.5910 -19.5910 -19.5580 -19.5579 -19.4961 -19.4961 -14.9215 -14.9213 -14.9105 -14.9104 -14.9031 -14.9029 -6.0166 -6.0099 -5.9954 -5.9770 -5.9658 -5.9588 -5.9550 -5.9519 -5.9515 -5.9455 -5.9439 -5.9382 -5.0634 -5.0366 -5.0023 -4.9860 -4.9237 -4.9085 -3.8815 -3.8461 -3.8411 -3.8251 -3.8143 -3.8035 -3.7888 -3.7768 -3.7747 -3.7607 -3.7487 -3.7329 -3.7109 -3.7020 -3.6757 -3.6591 -3.6226 -3.6041 -2.2230 -2.2130 -2.0998 -2.0878 -1.9254 -1.9167 -1.7461 -1.7369 -1.5429 -1.5387 -1.2701 -1.2689 -1.2226 -1.2140 -1.1362 -1.1269 -1.0770 -1.0632 1.1445 1.1483 1.2057 1.2124 1.6677 1.6772 2.4629 2.4802 2.7747 2.7788 3.2438 3.2493 3.6188 3.6334 3.8777 3.8994 3.9673 3.9768 4.6541 4.6869 5.0055 5.0310 5.0931 5.1081 7.0361 7.1755 7.2765 7.4252 7.9819 8.0094 8.8035 8.9513 9.1144 9.1800 9.8048 9.8165 10.0262 10.4360 10.8326 10.9647 11.1634 11.3441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.2526 ( 7182 PWs) bands (ev): -19.5910 -19.5910 -19.5580 -19.5579 -19.4961 -19.4961 -14.9215 -14.9213 -14.9105 -14.9104 -14.9031 -14.9029 -6.0166 -6.0099 -5.9954 -5.9770 -5.9658 -5.9588 -5.9550 -5.9519 -5.9515 -5.9455 -5.9439 -5.9382 -5.0634 -5.0366 -5.0023 -4.9860 -4.9237 -4.9085 -3.8815 -3.8461 -3.8411 -3.8251 -3.8143 -3.8035 -3.7888 -3.7768 -3.7747 -3.7607 -3.7487 -3.7329 -3.7109 -3.7020 -3.6757 -3.6591 -3.6226 -3.6041 -2.2230 -2.2130 -2.0998 -2.0878 -1.9254 -1.9167 -1.7461 -1.7369 -1.5429 -1.5387 -1.2701 -1.2689 -1.2226 -1.2140 -1.1362 -1.1269 -1.0770 -1.0632 1.1445 1.1483 1.2057 1.2124 1.6677 1.6772 2.4629 2.4802 2.7747 2.7788 3.2438 3.2493 3.6188 3.6334 3.8777 3.8994 3.9673 3.9768 4.6541 4.6869 5.0055 5.0310 5.0931 5.1081 7.0361 7.1755 7.2765 7.4252 7.9819 8.0094 8.8035 8.9513 9.1144 9.1800 9.8048 9.8165 10.0262 10.4360 10.8326 10.9647 11.1634 11.3441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1155 0.2526 ( 7182 PWs) bands (ev): -19.5918 -19.5918 -19.5566 -19.5566 -19.4966 -19.4966 -14.9204 -14.9203 -14.9116 -14.9114 -14.9031 -14.9030 -6.0177 -6.0013 -5.9955 -5.9767 -5.9750 -5.9571 -5.9556 -5.9530 -5.9513 -5.9452 -5.9423 -5.9400 -5.0726 -5.0372 -4.9925 -4.9769 -4.9307 -4.9079 -3.8795 -3.8584 -3.8290 -3.8275 -3.8242 -3.7949 -3.7907 -3.7829 -3.7682 -3.7612 -3.7441 -3.7297 -3.7196 -3.6963 -3.6754 -3.6509 -3.6261 -3.6121 -2.1779 -2.1723 -2.1352 -2.1206 -1.9368 -1.9206 -1.7539 -1.7463 -1.5249 -1.5176 -1.3354 -1.3290 -1.1726 -1.1683 -1.1340 -1.1218 -1.0782 -1.0685 1.0115 1.0161 1.3255 1.3327 1.7700 1.7799 2.3789 2.3882 2.8251 2.8303 3.1492 3.1624 3.6208 3.6290 3.8988 3.9135 3.9646 3.9696 4.6888 4.7227 4.8726 4.9136 5.2243 5.2312 7.0684 7.1732 7.2804 7.3982 7.9850 8.0144 8.8463 9.0631 9.2016 9.2289 9.5735 9.7150 10.0391 10.3786 10.6113 10.7139 11.0131 11.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.0000 ( 7170 PWs) bands (ev): -19.5816 -19.5816 -19.5420 -19.5420 -19.5202 -19.5201 -14.9195 -14.9192 -14.9167 -14.9165 -14.8964 -14.8963 -5.9974 -5.9874 -5.9798 -5.9735 -5.9609 -5.9567 -5.9530 -5.9503 -5.9465 -5.9391 -5.9369 -5.9332 -5.0890 -5.0683 -5.0099 -4.9868 -4.9505 -4.9293 -3.8442 -3.8350 -3.8327 -3.8267 -3.8024 -3.7966 -3.7923 -3.7772 -3.7691 -3.7581 -3.7489 -3.7436 -3.7367 -3.7132 -3.6921 -3.6775 -3.6645 -3.6586 -2.3137 -2.2983 -2.1730 -2.1695 -1.9506 -1.9446 -1.7534 -1.7425 -1.4991 -1.4951 -1.3422 -1.3352 -1.1842 -1.1792 -1.1062 -1.1023 -1.0694 -1.0639 0.9451 0.9463 1.5093 1.5105 1.9000 1.9034 2.8791 2.8849 2.9378 2.9525 3.1322 3.1412 3.6202 3.6371 3.7752 3.7787 3.8685 3.8788 4.4360 4.4533 4.7936 4.8087 5.2348 5.2424 7.3155 7.4500 7.5196 7.5985 7.8449 7.8720 8.5175 8.6576 9.0010 9.1163 9.4275 9.6380 9.7026 9.9337 10.7368 10.8877 10.9859 11.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2526 ( 7144 PWs) bands (ev): -19.5752 -19.5752 -19.5528 -19.5528 -19.5152 -19.5151 -14.9271 -14.9269 -14.9094 -14.9092 -14.8990 -14.8989 -6.0002 -5.9850 -5.9714 -5.9682 -5.9637 -5.9564 -5.9513 -5.9497 -5.9407 -5.9373 -5.9331 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.4000 0.2309 0.2526 ( 7144 PWs) bands (ev): -19.5752 -19.5752 -19.5528 -19.5528 -19.5152 -19.5151 -14.9271 -14.9269 -14.9094 -14.9092 -14.8990 -14.8989 -6.0002 -5.9850 -5.9714 -5.9682 -5.9637 -5.9564 -5.9513 -5.9497 -5.9407 -5.9373 -5.9331 -5.9297 -5.0703 -5.0455 -5.0112 -4.9966 -4.9465 -4.9157 -3.8539 -3.8388 -3.8220 -3.8184 -3.8010 -3.7848 -3.7802 -3.7707 -3.7629 -3.7610 -3.7509 -3.7449 -3.7398 -3.7287 -3.6988 -3.6844 -3.6652 -3.6511 -2.3838 -2.3705 -2.2368 -2.2352 -1.8899 -1.8804 -1.6884 -1.6801 -1.4947 -1.4888 -1.3597 -1.3575 -1.2152 -1.2097 -1.1258 -1.1143 -1.0382 -1.0277 1.1292 1.1323 1.4924 1.4961 1.5854 1.5868 2.7235 2.7249 2.8039 2.8236 3.1080 3.1176 3.8523 3.8597 3.9261 3.9516 4.0881 4.0938 4.4334 4.4546 4.8077 4.8160 5.0978 5.1062 7.3866 7.4200 7.6036 7.6191 7.8694 7.9131 8.5993 8.6494 8.7822 8.8798 9.4681 9.5500 9.9123 10.0755 10.6133 10.7801 11.4214 11.4586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2309 0.2526 ( 7144 PWs) bands (ev): -19.5780 -19.5780 -19.5478 -19.5478 -19.5174 -19.5174 -14.9262 -14.9261 -14.9101 -14.9098 -14.8993 -14.8992 -5.9954 -5.9818 -5.9788 -5.9646 -5.9601 -5.9556 -5.9531 -5.9503 -5.9434 -5.9389 -5.9355 -5.9312 -5.0852 -5.0414 -5.0006 -4.9893 -4.9329 -4.9316 -3.8555 -3.8380 -3.8316 -3.8173 -3.7992 -3.7909 -3.7826 -3.7765 -3.7688 -3.7563 -3.7450 -3.7407 -3.7291 -3.7209 -3.6907 -3.6804 -3.6746 -3.6630 -2.3576 -2.3424 -2.2541 -2.2491 -1.8998 -1.8936 -1.6558 -1.6479 -1.5683 -1.5568 -1.3386 -1.3295 -1.2042 -1.1999 -1.1290 -1.1201 -1.0334 -1.0228 1.0219 1.0270 1.5664 1.5692 1.7236 1.7299 2.5639 2.5850 2.9534 2.9703 3.0036 3.0152 3.8189 3.8219 3.9138 3.9339 4.0649 4.0721 4.4315 4.4399 4.8200 4.8311 5.1732 5.1868 7.3551 7.4081 7.6465 7.7284 7.8412 7.8844 8.6812 8.7572 8.8360 8.8794 9.3396 9.4100 9.8914 10.0796 10.5526 10.5939 10.8811 10.9158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 7175 PWs) bands (ev): -19.5879 -19.5878 -19.5357 -19.5356 -19.5206 -19.5206 -14.9192 -14.9189 -14.9163 -14.9161 -14.8970 -14.8969 -6.0002 -5.9999 -5.9840 -5.9741 -5.9622 -5.9566 -5.9524 -5.9510 -5.9441 -5.9418 -5.9369 -5.9349 -5.0750 -5.0653 -5.0129 -5.0032 -4.9381 -4.9296 -3.8455 -3.8446 -3.8346 -3.8277 -3.8050 -3.8029 -3.7951 -3.7833 -3.7681 -3.7625 -3.7459 -3.7442 -3.7264 -3.7179 -3.6871 -3.6674 -3.6461 -3.6367 -2.2895 -2.2675 -2.0731 -2.0724 -2.0084 -2.0033 -1.8429 -1.8305 -1.4045 -1.3994 -1.3891 -1.3844 -1.1680 -1.1623 -1.1167 -1.1066 -1.0730 -1.0678 1.0441 1.0460 1.3722 1.3763 1.8076 1.8107 2.8816 2.8858 2.9417 2.9536 3.2294 3.2452 3.6089 3.6452 3.6477 3.6685 3.8510 3.8731 4.5225 4.5280 4.9044 4.9108 5.1642 5.1709 7.2637 7.4456 7.5548 7.6148 7.7544 7.7764 8.6165 8.7232 8.8772 9.0613 9.5030 9.6516 9.8537 10.0828 10.5824 10.6832 11.0603 11.1530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2526 ( 7171 PWs) bands (ev): -19.5795 -19.5795 -19.5529 -19.5529 -19.5111 -19.5111 -14.9261 -14.9260 -14.9091 -14.9089 -14.9003 -14.9001 -6.0010 -5.9892 -5.9822 -5.9660 -5.9608 -5.9552 -5.9540 -5.9485 -5.9439 -5.9395 -5.9374 -5.9343 -5.0839 -5.0281 -5.0204 -4.9845 -4.9373 -4.9156 -3.8626 -3.8413 -3.8265 -3.8208 -3.8050 -3.7998 -3.7859 -3.7773 -3.7707 -3.7511 -3.7464 -3.7406 -3.7363 -3.7142 -3.6954 -3.6773 -3.6488 -3.6433 -2.3335 -2.3289 -2.1972 -2.1916 -1.9428 -1.9406 -1.6715 -1.6671 -1.5168 -1.5131 -1.3615 -1.3578 -1.2103 -1.2073 -1.1305 -1.1245 -1.0238 -1.0168 1.1485 1.1529 1.4273 1.4319 1.6438 1.6518 2.5453 2.5533 2.8726 2.8873 3.1371 3.1395 3.7643 3.7708 3.9486 3.9590 4.0088 4.0222 4.5053 4.5148 4.8725 4.8946 5.1430 5.1513 7.3330 7.3844 7.5919 7.6614 7.7876 7.8412 8.5965 8.7484 8.9063 8.9765 9.3047 9.3989 10.0890 10.3311 10.6458 10.8141 11.1064 11.2258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3464-0.2526 ( 7171 PWs) bands (ev): -19.5795 -19.5795 -19.5529 -19.5529 -19.5111 -19.5111 -14.9261 -14.9260 -14.9091 -14.9089 -14.9003 -14.9001 -6.0010 -5.9892 -5.9822 -5.9660 -5.9608 -5.9552 -5.9540 -5.9485 -5.9439 -5.9395 -5.9374 -5.9343 -5.0839 -5.0281 -5.0204 -4.9845 -4.9373 -4.9156 -3.8626 -3.8413 -3.8265 -3.8208 -3.8050 -3.7998 -3.7859 -3.7773 -3.7707 -3.7511 -3.7464 -3.7406 -3.7363 -3.7142 -3.6954 -3.6773 -3.6488 -3.6433 -2.3335 -2.3289 -2.1972 -2.1917 -1.9428 -1.9406 -1.6715 -1.6671 -1.5168 -1.5131 -1.3615 -1.3578 -1.2103 -1.2073 -1.1305 -1.1245 -1.0238 -1.0168 1.1485 1.1529 1.4273 1.4319 1.6438 1.6518 2.5453 2.5533 2.8726 2.8873 3.1371 3.1395 3.7643 3.7708 3.9486 3.9590 4.0088 4.0222 4.5053 4.5148 4.8725 4.8946 5.1430 5.1513 7.3330 7.3844 7.5919 7.6614 7.7876 7.8412 8.5965 8.7484 8.9063 8.9765 9.3047 9.3989 10.0890 10.3311 10.6458 10.8141 11.1064 11.2258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7134 PWs) bands (ev): -19.5688 -19.5688 -19.5515 -19.5515 -19.5229 -19.5229 -14.9190 -14.9189 -14.9174 -14.9173 -14.8961 -14.8961 -5.9896 -5.9874 -5.9846 -5.9693 -5.9567 -5.9553 -5.9476 -5.9455 -5.9433 -5.9358 -5.9319 -5.9315 -5.0784 -5.0621 -5.0224 -4.9958 -4.9588 -4.9487 -3.8384 -3.8275 -3.8189 -3.8159 -3.8015 -3.7963 -3.7879 -3.7825 -3.7705 -3.7677 -3.7406 -3.7396 -3.7244 -3.7237 -3.7121 -3.7025 -3.6691 -3.6661 -2.3082 -2.3024 -2.1302 -2.1222 -2.0163 -2.0065 -1.8235 -1.8190 -1.4940 -1.4936 -1.3944 -1.3938 -1.1251 -1.1218 -1.0965 -1.0905 -1.0673 -1.0659 1.0734 1.0738 1.5558 1.5602 1.8184 1.8217 2.8988 2.9011 2.9444 2.9472 3.1437 3.1479 3.6930 3.7015 3.7419 3.7569 3.8726 3.8812 4.4816 4.4844 4.7374 4.7461 5.1727 5.1782 7.4217 7.4974 7.6117 7.6544 7.8871 7.9104 8.6010 8.6896 8.9081 9.0500 9.4346 9.4413 9.7420 9.8021 10.4812 10.5001 10.5893 10.6558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.2526 ( 7164 PWs) bands (ev): -19.5708 -19.5708 -19.5459 -19.5459 -19.5260 -19.5260 -14.9289 -14.9288 -14.9078 -14.9075 -14.8991 -14.8989 -5.9926 -5.9826 -5.9779 -5.9640 -5.9595 -5.9528 -5.9446 -5.9427 -5.9409 -5.9353 -5.9312 -5.9286 -5.0916 -5.0490 -4.9970 -4.9811 -4.9502 -4.9394 -3.8383 -3.8250 -3.8193 -3.8118 -3.7994 -3.7930 -3.7767 -3.7755 -3.7685 -3.7613 -3.7525 -3.7425 -3.7333 -3.7242 -3.7168 -3.7061 -3.6740 -3.6526 -2.3979 -2.3904 -2.2346 -2.2304 -1.9307 -1.9270 -1.7046 -1.7003 -1.5253 -1.5149 -1.3736 -1.3698 -1.2067 -1.2003 -1.1367 -1.1333 -0.9906 -0.9874 1.1876 1.1923 1.5219 1.5236 1.6618 1.6639 2.7379 2.7579 2.8450 2.8525 2.9804 2.9905 3.8578 3.8761 3.9622 3.9743 4.0922 4.1029 4.3407 4.3464 4.8806 4.8937 5.1214 5.1330 7.4824 7.5473 7.6202 7.6893 7.9009 7.9207 8.5789 8.5961 8.7067 8.7546 9.0641 9.1317 10.2179 10.3263 10.6360 10.7196 11.0605 11.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2526 ( 7164 PWs) bands (ev): -19.5708 -19.5708 -19.5459 -19.5459 -19.5260 -19.5260 -14.9289 -14.9288 -14.9078 -14.9075 -14.8991 -14.8989 -5.9926 -5.9826 -5.9779 -5.9640 -5.9595 -5.9528 -5.9446 -5.9427 -5.9409 -5.9353 -5.9312 -5.9286 -5.0916 -5.0490 -4.9970 -4.9811 -4.9501 -4.9394 -3.8383 -3.8250 -3.8193 -3.8118 -3.7994 -3.7930 -3.7767 -3.7755 -3.7685 -3.7613 -3.7525 -3.7425 -3.7333 -3.7242 -3.7168 -3.7061 -3.6740 -3.6526 -2.3979 -2.3904 -2.2346 -2.2304 -1.9307 -1.9270 -1.7046 -1.7003 -1.5253 -1.5149 -1.3736 -1.3698 -1.2067 -1.2003 -1.1367 -1.1333 -0.9906 -0.9874 1.1876 1.1923 1.5219 1.5236 1.6618 1.6639 2.7379 2.7579 2.8450 2.8525 2.9804 2.9905 3.8578 3.8761 3.9622 3.9743 4.0922 4.1029 4.3407 4.3464 4.8806 4.8937 5.1214 5.1330 7.4824 7.5473 7.6202 7.6893 7.9009 7.9207 8.5789 8.5961 8.7067 8.7546 9.0641 9.1317 10.2179 10.3263 10.6360 10.7196 11.0605 11.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6493 ev ! total energy = -604.68921385 Ry Harris-Foulkes estimate = -604.68921385 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -196.94034797 Ry hartree contribution = 154.55393297 Ry xc contribution = -157.78109572 Ry ewald contribution = -404.52170314 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file TlNO2.save init_run : 12.27s CPU 22.47s WALL ( 1 calls) electrons : 552.10s CPU 562.13s WALL ( 1 calls) Called by init_run: wfcinit : 6.56s CPU 7.83s WALL ( 1 calls) potinit : 0.36s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 483.61s CPU 490.76s WALL ( 22 calls) sum_band : 57.96s CPU 59.12s WALL ( 22 calls) v_of_rho : 0.41s CPU 1.41s WALL ( 23 calls) v_h : 0.04s CPU 0.04s WALL ( 23 calls) v_xc : 0.36s CPU 1.01s WALL ( 23 calls) newd : 9.48s CPU 9.53s WALL ( 23 calls) mix_rho : 0.75s CPU 1.75s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.84s WALL ( 1080 calls) cegterg : 471.02s CPU 477.95s WALL ( 528 calls) Called by sum_band: sum_band:bec : 5.43s CPU 5.47s WALL ( 528 calls) addusdens : 3.59s CPU 3.64s WALL ( 22 calls) Called by *egterg: h_psi : 224.79s CPU 227.74s WALL ( 1876 calls) s_psi : 26.99s CPU 26.99s WALL ( 1876 calls) g_psi : 0.41s CPU 0.41s WALL ( 1324 calls) cdiaghg : 136.48s CPU 136.51s WALL ( 1852 calls) cegterg:over : 36.76s CPU 36.74s WALL ( 1324 calls) cegterg:upda : 10.74s CPU 10.90s WALL ( 1324 calls) cegterg:last : 6.58s CPU 6.63s WALL ( 528 calls) Called by h_psi: h_psi:vloc : 169.73s CPU 171.22s WALL ( 1876 calls) h_psi:vnl : 54.61s CPU 55.97s WALL ( 1876 calls) add_vuspsi : 21.88s CPU 22.61s WALL ( 1876 calls) General routines calbec : 45.21s CPU 45.85s WALL ( 2404 calls) fft : 1.18s CPU 2.24s WALL ( 697 calls) ffts : 0.09s CPU 0.13s WALL ( 180 calls) fftw : 188.36s CPU 191.29s WALL ( 667720 calls) interpolate : 0.25s CPU 0.30s WALL ( 180 calls) Parallel routines fft_scatter : 107.54s CPU 108.77s WALL ( 668597 calls) PWSCF : 9m36.67s CPU 10m29.64s WALL This run was terminated on: 8:50:20 18Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=