Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:16:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 35 9 3152 1568 227 Max 57 36 10 3155 1590 236 Sum 4057 2561 707 227047 113843 16709 bravais-lattice index = 14 lattice parameter (alat) = 10.7714 a.u. unit-cell volume = 2382.7130 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.771438 celldm(2)= 1.416842 celldm(3)= 1.471076 celldm(4)= 0.303965 celldm(5)= 0.231614 celldm(6)= 0.219335 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.310764 1.382341 0.000000 ) a(3) = ( 0.340722 0.381718 1.379226 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.224810 -0.184819 ) b(2) = ( 0.000000 0.723410 -0.200213 ) b(3) = ( 0.000000 0.000000 0.725044 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 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 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 F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2416815), wk = 0.0555556 k( 3) = ( 0.0000000 0.2411368 -0.0667377), wk = 0.0555556 k( 4) = ( 0.0000000 0.2411368 0.1749438), wk = 0.0555556 k( 5) = ( 0.0000000 0.2411368 -0.3084192), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0562024 -0.0462049), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0562024 0.1954766), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0562024 -0.2878863), wk = 0.0555556 k( 9) = ( 0.2500000 0.1849344 -0.1129426), wk = 0.0555556 k( 10) = ( 0.2500000 0.1849344 0.1287389), wk = 0.0555556 k( 11) = ( 0.2500000 0.1849344 -0.3546240), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2973392 0.0205329), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2973392 0.2622143), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2973392 -0.2211486), wk = 0.0555556 k( 15) = ( -0.5000000 0.1124048 0.0924097), wk = 0.0277778 k( 16) = ( -0.5000000 0.1124048 0.3340912), wk = 0.0555556 k( 17) = ( -0.5000000 0.3535416 0.0256720), wk = 0.0555556 k( 18) = ( -0.5000000 0.3535416 0.2673535), wk = 0.0555556 k( 19) = ( -0.5000000 0.3535416 -0.2160095), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 227047 G-vectors FFT dimensions: ( 64, 90, 90) Smooth grid: 113843 G-vectors FFT dimensions: ( 50, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 400, 142) NL pseudopotentials 1.14 Mb ( 200, 372) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 3154) G-vector shells 0.02 Mb ( 3154) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 400, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.61 Mb ( 372, 2, 142) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 117.99796, renormalised to 118.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 22.0 secs total energy = -737.75390127 Ry Harris-Foulkes estimate = -739.69267130 Ry estimated scf accuracy < 2.54385338 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 4.4 total cpu time spent up to now is 39.4 secs total energy = -738.35897952 Ry Harris-Foulkes estimate = -739.62857487 Ry estimated scf accuracy < 2.57735968 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.1 total cpu time spent up to now is 52.2 secs total energy = -738.90466666 Ry Harris-Foulkes estimate = -738.91551884 Ry estimated scf accuracy < 0.02396640 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 6.3 negative rho (up, down): 5.478E-04 0.000E+00 total cpu time spent up to now is 73.7 secs total energy = -738.91620788 Ry Harris-Foulkes estimate = -738.92019544 Ry estimated scf accuracy < 0.01231606 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.9 negative rho (up, down): 4.638E-03 0.000E+00 total cpu time spent up to now is 88.8 secs total energy = -738.92473112 Ry Harris-Foulkes estimate = -738.92078685 Ry estimated scf accuracy < 0.00396389 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 2.1 total cpu time spent up to now is 101.4 secs total energy = -738.90759981 Ry Harris-Foulkes estimate = -738.92696627 Ry estimated scf accuracy < 0.00742182 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 3.4 total cpu time spent up to now is 116.4 secs total energy = -738.91541781 Ry Harris-Foulkes estimate = -738.91642287 Ry estimated scf accuracy < 0.00091182 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 2.6 negative rho (up, down): 2.199E-05 0.000E+00 total cpu time spent up to now is 130.2 secs total energy = -738.91691852 Ry Harris-Foulkes estimate = -738.91637965 Ry estimated scf accuracy < 0.00039214 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 142.6 secs total energy = -738.91479760 Ry Harris-Foulkes estimate = -738.91720391 Ry estimated scf accuracy < 0.00074261 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 157.3 secs total energy = -738.91603467 Ry Harris-Foulkes estimate = -738.91603799 Ry estimated scf accuracy < 0.00003136 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 2.1 total cpu time spent up to now is 170.3 secs total energy = -738.91611072 Ry Harris-Foulkes estimate = -738.91607712 Ry estimated scf accuracy < 0.00001739 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 183.4 secs total energy = -738.91602125 Ry Harris-Foulkes estimate = -738.91612724 Ry estimated scf accuracy < 0.00003967 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.9 total cpu time spent up to now is 197.3 secs total energy = -738.91606431 Ry Harris-Foulkes estimate = -738.91606992 Ry estimated scf accuracy < 0.00000675 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 2.2 total cpu time spent up to now is 210.7 secs total energy = -738.91607049 Ry Harris-Foulkes estimate = -738.91607424 Ry estimated scf accuracy < 0.00000559 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 222.1 secs total energy = -738.91606412 Ry Harris-Foulkes estimate = -738.91607124 Ry estimated scf accuracy < 0.00000364 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 234.6 secs total energy = -738.91606638 Ry Harris-Foulkes estimate = -738.91606756 Ry estimated scf accuracy < 0.00000156 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 247.0 secs total energy = -738.91606694 Ry Harris-Foulkes estimate = -738.91606755 Ry estimated scf accuracy < 0.00000085 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 258.5 secs total energy = -738.91606589 Ry Harris-Foulkes estimate = -738.91606707 Ry estimated scf accuracy < 0.00000059 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 271.2 secs total energy = -738.91606671 Ry Harris-Foulkes estimate = -738.91606656 Ry estimated scf accuracy < 0.00000022 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 283.5 secs total energy = -738.91606607 Ry Harris-Foulkes estimate = -738.91606679 Ry estimated scf accuracy < 0.00000030 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 296.3 secs total energy = -738.91606628 Ry Harris-Foulkes estimate = -738.91606638 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 2.5 total cpu time spent up to now is 310.3 secs total energy = -738.91606639 Ry Harris-Foulkes estimate = -738.91606636 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 323.0 secs total energy = -738.91606634 Ry Harris-Foulkes estimate = -738.91606640 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.1 total cpu time spent up to now is 335.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14211 PWs) bands (ev): -21.6022 -21.6022 -21.5326 -21.5326 -20.6136 -20.6136 -20.5757 -20.5757 -20.5030 -20.5030 -20.4863 -20.4863 -20.4540 -20.4540 -20.4410 -20.4410 -19.8030 -19.8030 -19.7897 -19.7897 -19.7322 -19.7322 -19.7096 -19.7096 -10.6147 -10.6147 -8.2811 -8.2811 -8.1812 -8.1812 -6.7860 -6.7860 -6.6866 -6.6866 -5.6650 -5.6650 -3.8838 -3.8838 -3.8298 -3.8298 -3.7087 -3.7087 -3.6365 -3.6365 -3.5634 -3.5634 -3.5535 -3.5535 -2.4980 -2.4980 -2.0700 -2.0700 -2.0500 -2.0500 -1.9129 -1.9129 -1.8161 -1.8161 -1.7796 -1.7796 -1.7052 -1.7052 -1.5907 -1.5907 -1.4596 -1.4596 -1.4436 -1.4436 -1.3293 -1.3293 -1.2755 -1.2755 -1.1783 -1.1783 -1.1587 -1.1587 -1.0379 -1.0379 -0.9798 -0.9798 -0.9503 -0.9503 -0.9103 -0.9103 -0.8997 -0.8997 -0.7535 -0.7535 -0.7351 -0.7351 -0.7083 -0.7083 -0.6495 -0.6495 -0.5323 -0.5323 -0.4483 -0.4483 -0.3887 -0.3887 -0.3562 -0.3562 -0.2801 -0.2801 -0.2781 -0.2781 -0.2273 -0.2273 0.5232 0.5232 0.5686 0.5686 1.1481 1.1481 1.5214 1.5214 2.1347 2.1347 3.5480 3.5480 4.3691 4.3691 4.9178 4.9178 6.0830 6.0830 6.4124 6.4124 6.4492 6.4492 7.0657 7.0657 9.0429 9.0429 9.4856 9.4856 9.5233 9.5233 10.0511 10.0511 10.8422 10.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2417 ( 14212 PWs) bands (ev): -21.5908 -21.5908 -21.5450 -21.5450 -20.6164 -20.6164 -20.5732 -20.5732 -20.5088 -20.5088 -20.4838 -20.4838 -20.4493 -20.4493 -20.4405 -20.4405 -19.8081 -19.8081 -19.7847 -19.7847 -19.7278 -19.7278 -19.7148 -19.7148 -10.6099 -10.6099 -8.2972 -8.2972 -8.1917 -8.1917 -6.7646 -6.7646 -6.6944 -6.6944 -5.6104 -5.6104 -3.9017 -3.9017 -3.8527 -3.8527 -3.7087 -3.7087 -3.6542 -3.6542 -3.5993 -3.5993 -3.5566 -3.5566 -2.4392 -2.4392 -2.0499 -2.0499 -2.0383 -2.0383 -1.9396 -1.9396 -1.9222 -1.9222 -1.8294 -1.8294 -1.6931 -1.6931 -1.5006 -1.5006 -1.4379 -1.4379 -1.3997 -1.3997 -1.3411 -1.3411 -1.2777 -1.2777 -1.2143 -1.2143 -1.1336 -1.1336 -1.0531 -1.0531 -1.0281 -1.0281 -0.9853 -0.9853 -0.9307 -0.9307 -0.8546 -0.8546 -0.8202 -0.8202 -0.7706 -0.7706 -0.7306 -0.7306 -0.5261 -0.5261 -0.5037 -0.5037 -0.3995 -0.3995 -0.3663 -0.3663 -0.3205 -0.3205 -0.2939 -0.2939 -0.2388 -0.2388 -0.2174 -0.2174 0.4779 0.4779 0.5512 0.5512 1.1481 1.1481 1.5438 1.5438 2.1463 2.1463 3.4845 3.4845 4.2657 4.2657 4.8142 4.8142 6.1136 6.1136 6.2359 6.2359 6.8228 6.8228 7.2029 7.2029 8.9754 8.9754 9.4667 9.4667 9.5076 9.5076 10.0650 10.0650 10.7865 10.7865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2411-0.0667 ( 14208 PWs) bands (ev): -21.5881 -21.5881 -21.5476 -21.5476 -20.6091 -20.6091 -20.5867 -20.5867 -20.4977 -20.4977 -20.4867 -20.4867 -20.4504 -20.4504 -20.4415 -20.4415 -19.8004 -19.8004 -19.7925 -19.7925 -19.7348 -19.7348 -19.7075 -19.7075 -10.6038 -10.6038 -8.3309 -8.3309 -8.1865 -8.1865 -6.7176 -6.7176 -6.7121 -6.7121 -5.6291 -5.6291 -3.8958 -3.8958 -3.8267 -3.8267 -3.7090 -3.7090 -3.6242 -3.6242 -3.5902 -3.5902 -3.5621 -3.5621 -2.3120 -2.3120 -2.0559 -2.0559 -2.0227 -2.0227 -1.9931 -1.9931 -1.9487 -1.9487 -1.9152 -1.9152 -1.7359 -1.7359 -1.5712 -1.5712 -1.5189 -1.5189 -1.4091 -1.4091 -1.3203 -1.3203 -1.2688 -1.2688 -1.1616 -1.1616 -1.1176 -1.1176 -1.0727 -1.0727 -0.9900 -0.9900 -0.9466 -0.9466 -0.8964 -0.8964 -0.8698 -0.8698 -0.8594 -0.8594 -0.7676 -0.7676 -0.7314 -0.7314 -0.5609 -0.5609 -0.5238 -0.5238 -0.3875 -0.3875 -0.3483 -0.3483 -0.3066 -0.3066 -0.2853 -0.2853 -0.2415 -0.2415 -0.1659 -0.1659 0.5075 0.5075 0.5577 0.5577 1.1061 1.1061 1.5189 1.5189 2.1453 2.1453 3.5261 3.5261 4.1407 4.1407 4.8392 4.8392 6.0989 6.0989 6.3553 6.3553 6.8680 6.8680 7.1133 7.1133 9.1563 9.1563 9.4034 9.4034 9.6202 9.6202 9.8539 9.8539 10.8550 10.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2411 0.1749 ( 14219 PWs) bands (ev): -21.5857 -21.5857 -21.5497 -21.5497 -20.6117 -20.6117 -20.5868 -20.5868 -20.4991 -20.4991 -20.4917 -20.4917 -20.4491 -20.4491 -20.4341 -20.4341 -19.8011 -19.8011 -19.7917 -19.7917 -19.7268 -19.7268 -19.7155 -19.7155 -10.6043 -10.6043 -8.3095 -8.3095 -8.1961 -8.1961 -6.7417 -6.7417 -6.7155 -6.7155 -5.6273 -5.6273 -3.8779 -3.8779 -3.8584 -3.8584 -3.6976 -3.6976 -3.6515 -3.6515 -3.5848 -3.5848 -3.5572 -3.5572 -2.2734 -2.2734 -2.0922 -2.0922 -2.0171 -2.0171 -1.9392 -1.9392 -1.9027 -1.9027 -1.8376 -1.8376 -1.6718 -1.6718 -1.5565 -1.5565 -1.4666 -1.4666 -1.4026 -1.4026 -1.3665 -1.3665 -1.2935 -1.2935 -1.2559 -1.2559 -1.1915 -1.1915 -1.1101 -1.1101 -1.0315 -1.0315 -0.9549 -0.9549 -0.9342 -0.9342 -0.8798 -0.8798 -0.8251 -0.8251 -0.7162 -0.7162 -0.7084 -0.7084 -0.5797 -0.5797 -0.4293 -0.4293 -0.3856 -0.3856 -0.3536 -0.3536 -0.3293 -0.3293 -0.2835 -0.2835 -0.2449 -0.2449 -0.2168 -0.2168 0.4308 0.4308 0.5326 0.5326 1.0939 1.0939 1.5429 1.5429 2.1613 2.1613 3.4775 3.4775 4.2742 4.2742 4.9037 4.9037 6.1246 6.1246 6.5960 6.5960 6.7441 6.7441 6.8483 6.8483 9.0831 9.0831 9.3530 9.3530 9.6942 9.6942 9.8241 9.8241 10.6168 10.6168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2411-0.3084 ( 14234 PWs) bands (ev): -21.5731 -21.5731 -21.5629 -21.5629 -20.6129 -20.6129 -20.5843 -20.5843 -20.5038 -20.5038 -20.4853 -20.4853 -20.4485 -20.4485 -20.4367 -20.4367 -19.8046 -19.8046 -19.7883 -19.7883 -19.7295 -19.7295 -19.7132 -19.7132 -10.6016 -10.6016 -8.3254 -8.3254 -8.1996 -8.1996 -6.7231 -6.7231 -6.7129 -6.7129 -5.6010 -5.6010 -3.8898 -3.8898 -3.8459 -3.8459 -3.6913 -3.6913 -3.6637 -3.6637 -3.6110 -3.6110 -3.5687 -3.5687 -2.2631 -2.2631 -2.1001 -2.1001 -2.0023 -2.0023 -1.9702 -1.9702 -1.9091 -1.9091 -1.8783 -1.8783 -1.7225 -1.7225 -1.6033 -1.6033 -1.5430 -1.5430 -1.3986 -1.3986 -1.3327 -1.3327 -1.2705 -1.2705 -1.1523 -1.1523 -1.1376 -1.1376 -1.0677 -1.0677 -0.9804 -0.9804 -0.9619 -0.9619 -0.9322 -0.9322 -0.8648 -0.8648 -0.8291 -0.8291 -0.7480 -0.7480 -0.7129 -0.7129 -0.6692 -0.6692 -0.4718 -0.4718 -0.3869 -0.3869 -0.3487 -0.3487 -0.2903 -0.2903 -0.2743 -0.2743 -0.2085 -0.2085 -0.1767 -0.1767 0.4521 0.4521 0.5358 0.5358 1.0980 1.0980 1.5417 1.5417 2.1582 2.1582 3.4717 3.4717 4.2083 4.2083 4.7700 4.7700 6.1181 6.1181 6.4075 6.4075 6.8400 6.8400 7.2106 7.2106 9.0624 9.0624 9.4086 9.4086 9.5734 9.5734 9.8741 9.8741 10.6723 10.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0562-0.0462 ( 14207 PWs) bands (ev): -21.5910 -21.5910 -21.5324 -21.5324 -20.6085 -20.6085 -20.5811 -20.5811 -20.5045 -20.5045 -20.4949 -20.4949 -20.4574 -20.4574 -20.4451 -20.4451 -19.8037 -19.8037 -19.7895 -19.7895 -19.7297 -19.7297 -19.7083 -19.7083 -10.5803 -10.5803 -8.2659 -8.2659 -8.2382 -8.2382 -6.7706 -6.7706 -6.6899 -6.6899 -5.7028 -5.7028 -3.8986 -3.8986 -3.8179 -3.8179 -3.7146 -3.7146 -3.6281 -3.6281 -3.5704 -3.5704 -3.5398 -3.5398 -2.4742 -2.4742 -2.0767 -2.0767 -2.0180 -2.0180 -1.9450 -1.9450 -1.8832 -1.8832 -1.8280 -1.8280 -1.6619 -1.6619 -1.5629 -1.5629 -1.4867 -1.4867 -1.4484 -1.4484 -1.3510 -1.3510 -1.2374 -1.2374 -1.2095 -1.2095 -1.1525 -1.1525 -1.0896 -1.0896 -1.0497 -1.0497 -0.9772 -0.9772 -0.9014 -0.9014 -0.8820 -0.8820 -0.8357 -0.8357 -0.7630 -0.7630 -0.7344 -0.7344 -0.5291 -0.5291 -0.4394 -0.4394 -0.4152 -0.4152 -0.3576 -0.3576 -0.3160 -0.3160 -0.2932 -0.2932 -0.2517 -0.2517 -0.2184 -0.2184 0.2791 0.2791 0.5473 0.5473 1.1361 1.1361 1.9400 1.9400 1.9870 1.9870 3.8300 3.8300 4.3571 4.3571 4.8931 4.8931 6.1437 6.1437 6.4283 6.4283 6.7119 6.7119 7.0369 7.0369 8.9746 8.9746 9.4011 9.4011 9.8182 9.8182 10.1195 10.1195 10.5547 10.5547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0562 0.1955 ( 14222 PWs) bands (ev): -21.5825 -21.5825 -21.5414 -21.5414 -20.6111 -20.6111 -20.5803 -20.5803 -20.5114 -20.5114 -20.4863 -20.4863 -20.4606 -20.4606 -20.4409 -20.4409 -19.8082 -19.8082 -19.7840 -19.7840 -19.7272 -19.7272 -19.7124 -19.7124 -10.5779 -10.5779 -8.2754 -8.2754 -8.2436 -8.2436 -6.7543 -6.7543 -6.6977 -6.6977 -5.6865 -5.6865 -3.9088 -3.9088 -3.8103 -3.8103 -3.7142 -3.7142 -3.6236 -3.6236 -3.5674 -3.5674 -3.5422 -3.5422 -2.4185 -2.4185 -2.0513 -2.0513 -2.0436 -2.0436 -1.9738 -1.9738 -1.8982 -1.8982 -1.8283 -1.8283 -1.7476 -1.7476 -1.5962 -1.5962 -1.5245 -1.5245 -1.4441 -1.4441 -1.3534 -1.3534 -1.2812 -1.2812 -1.1485 -1.1485 -1.1130 -1.1130 -1.0865 -1.0865 -1.0135 -1.0135 -0.9854 -0.9854 -0.9140 -0.9140 -0.8828 -0.8828 -0.8609 -0.8609 -0.8030 -0.8030 -0.7834 -0.7834 -0.5218 -0.5218 -0.4490 -0.4490 -0.3569 -0.3569 -0.3338 -0.3338 -0.2957 -0.2957 -0.2674 -0.2674 -0.2236 -0.2236 -0.1833 -0.1833 0.2936 0.2936 0.5468 0.5468 1.1359 1.1359 1.9385 1.9385 2.0234 2.0234 3.7978 3.7978 4.2744 4.2744 4.8168 4.8168 6.1539 6.1539 6.3042 6.3042 6.9091 6.9091 7.1079 7.1079 9.0541 9.0541 9.4407 9.4407 9.7477 9.7477 10.0104 10.0104 10.8021 10.8021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0562-0.2879 ( 14225 PWs) bands (ev): -21.5781 -21.5781 -21.5461 -21.5461 -20.6118 -20.6118 -20.5784 -20.5784 -20.5144 -20.5144 -20.4858 -20.4858 -20.4569 -20.4569 -20.4427 -20.4427 -19.8087 -19.8087 -19.7842 -19.7842 -19.7253 -19.7253 -19.7137 -19.7137 -10.5775 -10.5775 -8.2726 -8.2726 -8.2421 -8.2421 -6.7493 -6.7493 -6.7063 -6.7063 -5.6991 -5.6991 -3.8783 -3.8783 -3.8459 -3.8459 -3.6790 -3.6790 -3.6498 -3.6498 -3.5943 -3.5943 -3.5321 -3.5321 -2.4246 -2.4246 -2.0905 -2.0905 -2.0083 -2.0083 -1.9763 -1.9763 -1.8712 -1.8712 -1.8056 -1.8056 -1.6962 -1.6962 -1.6049 -1.6049 -1.5008 -1.5008 -1.4091 -1.4091 -1.3520 -1.3520 -1.2592 -1.2592 -1.2162 -1.2162 -1.1260 -1.1260 -1.0706 -1.0706 -1.0263 -1.0263 -0.9818 -0.9818 -0.9635 -0.9635 -0.8693 -0.8693 -0.8251 -0.8251 -0.7878 -0.7878 -0.7243 -0.7243 -0.5526 -0.5526 -0.4430 -0.4430 -0.3746 -0.3746 -0.3326 -0.3326 -0.3005 -0.3005 -0.2724 -0.2724 -0.2585 -0.2585 -0.1959 -0.1959 0.2417 0.2417 0.5254 0.5254 1.1258 1.1258 1.9257 1.9257 2.0299 2.0299 3.7768 3.7768 4.3446 4.3446 4.8715 4.8715 6.1456 6.1456 6.2991 6.2991 6.8036 6.8036 7.2375 7.2375 8.9094 8.9094 9.3801 9.3801 9.7336 9.7336 10.1456 10.1456 10.6403 10.6403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1849-0.1129 ( 14223 PWs) bands (ev): -21.5813 -21.5813 -21.5425 -21.5425 -20.6093 -20.6093 -20.5846 -20.5846 -20.5030 -20.5030 -20.4892 -20.4892 -20.4561 -20.4561 -20.4486 -20.4486 -19.8005 -19.8005 -19.7926 -19.7926 -19.7317 -19.7317 -19.7069 -19.7069 -10.5723 -10.5723 -8.3057 -8.3057 -8.2397 -8.2397 -6.7374 -6.7374 -6.6859 -6.6859 -5.6642 -5.6642 -3.9203 -3.9203 -3.8726 -3.8726 -3.6944 -3.6944 -3.6309 -3.6309 -3.5744 -3.5744 -3.5421 -3.5421 -2.3537 -2.3537 -2.1783 -2.1783 -2.0956 -2.0956 -2.0054 -2.0054 -1.9004 -1.9004 -1.8761 -1.8761 -1.6055 -1.6055 -1.5480 -1.5480 -1.4523 -1.4523 -1.3724 -1.3724 -1.3048 -1.3048 -1.2898 -1.2898 -1.1985 -1.1985 -1.0966 -1.0966 -1.0458 -1.0458 -1.0319 -1.0319 -0.9893 -0.9893 -0.9108 -0.9108 -0.8736 -0.8736 -0.8318 -0.8318 -0.8037 -0.8037 -0.7822 -0.7822 -0.5596 -0.5596 -0.4520 -0.4520 -0.3659 -0.3659 -0.3387 -0.3387 -0.3180 -0.3180 -0.2650 -0.2650 -0.2156 -0.2156 -0.1981 -0.1981 0.2790 0.2790 0.4990 0.4990 1.0809 1.0809 1.9402 1.9402 1.9795 1.9795 3.7825 3.7825 4.2163 4.2163 4.8990 4.8990 6.1416 6.1416 6.4390 6.4390 6.9269 6.9269 7.1234 7.1234 8.9111 8.9111 9.4276 9.4276 9.7697 9.7697 10.1363 10.1363 10.8390 10.8390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1849 0.1287 ( 14244 PWs) bands (ev): -21.5842 -21.5842 -21.5390 -21.5390 -20.6105 -20.6105 -20.5873 -20.5873 -20.5011 -20.5011 -20.4938 -20.4938 -20.4613 -20.4613 -20.4377 -20.4377 -19.8007 -19.8007 -19.7910 -19.7910 -19.7284 -19.7284 -19.7111 -19.7111 -10.5732 -10.5732 -8.2943 -8.2943 -8.2429 -8.2429 -6.7522 -6.7522 -6.6877 -6.6877 -5.6737 -5.6737 -3.9122 -3.9122 -3.8360 -3.8360 -3.7091 -3.7091 -3.6373 -3.6373 -3.5655 -3.5655 -3.5423 -3.5423 -2.3025 -2.3025 -2.1461 -2.1461 -2.0242 -2.0242 -1.9586 -1.9586 -1.9023 -1.9023 -1.8070 -1.8070 -1.6947 -1.6947 -1.5627 -1.5627 -1.5318 -1.5318 -1.4930 -1.4930 -1.4187 -1.4187 -1.3070 -1.3070 -1.1615 -1.1615 -1.1285 -1.1285 -1.0995 -1.0995 -0.9871 -0.9871 -0.9510 -0.9510 -0.9397 -0.9397 -0.8755 -0.8755 -0.7989 -0.7989 -0.7797 -0.7797 -0.7488 -0.7488 -0.6200 -0.6200 -0.4312 -0.4312 -0.3783 -0.3783 -0.3214 -0.3214 -0.2905 -0.2905 -0.2674 -0.2674 -0.2307 -0.2307 -0.1666 -0.1666 0.2933 0.2933 0.5029 0.5029 1.0839 1.0839 1.9527 1.9527 2.0251 2.0251 3.7606 3.7606 4.2819 4.2819 4.8706 4.8706 6.1455 6.1455 6.6398 6.6398 6.7488 6.7488 6.9518 6.9518 8.9911 8.9911 9.4857 9.4857 9.7848 9.7848 10.0801 10.0801 10.7614 10.7614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1849-0.3546 ( 14245 PWs) bands (ev): -21.5698 -21.5698 -21.5543 -21.5543 -20.6121 -20.6121 -20.5834 -20.5834 -20.5082 -20.5082 -20.4872 -20.4872 -20.4587 -20.4587 -20.4406 -20.4406 -19.8047 -19.8047 -19.7881 -19.7881 -19.7242 -19.7242 -19.7149 -19.7149 -10.5703 -10.5703 -8.3008 -8.3008 -8.2492 -8.2492 -6.7322 -6.7322 -6.6858 -6.6858 -5.7000 -5.7000 -3.9070 -3.9070 -3.8131 -3.8131 -3.6806 -3.6806 -3.6286 -3.6286 -3.5722 -3.5722 -3.5391 -3.5391 -2.2773 -2.2773 -2.1381 -2.1381 -2.1038 -2.1038 -2.0486 -2.0486 -1.9257 -1.9257 -1.8301 -1.8301 -1.6811 -1.6811 -1.6527 -1.6527 -1.5536 -1.5536 -1.3783 -1.3783 -1.3207 -1.3207 -1.2738 -1.2738 -1.1519 -1.1519 -1.0955 -1.0955 -1.0750 -1.0750 -0.9995 -0.9995 -0.9670 -0.9670 -0.9328 -0.9328 -0.8872 -0.8872 -0.8445 -0.8445 -0.8009 -0.8009 -0.7679 -0.7679 -0.5981 -0.5981 -0.4689 -0.4689 -0.3680 -0.3680 -0.3325 -0.3325 -0.2962 -0.2962 -0.2549 -0.2549 -0.2201 -0.2201 -0.1009 -0.1009 0.2475 0.2475 0.5386 0.5386 1.1159 1.1159 1.9221 1.9221 2.0239 2.0239 3.7465 3.7465 4.2578 4.2578 4.8155 4.8155 6.1319 6.1319 6.4576 6.4576 7.0000 7.0000 7.0636 7.0636 8.8664 8.8664 9.5421 9.5421 9.7690 9.7690 10.0872 10.0872 10.7538 10.7538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2973 0.0205 ( 14223 PWs) bands (ev): -21.5749 -21.5749 -21.5493 -21.5493 -20.6019 -20.6019 -20.5934 -20.5934 -20.5014 -20.5014 -20.4932 -20.4932 -20.4550 -20.4550 -20.4455 -20.4455 -19.8009 -19.8009 -19.7926 -19.7926 -19.7299 -19.7299 -19.7083 -19.7083 -10.5719 -10.5719 -8.2974 -8.2974 -8.2389 -8.2389 -6.7710 -6.7710 -6.6920 -6.6920 -5.6547 -5.6547 -3.8984 -3.8984 -3.8288 -3.8288 -3.6998 -3.6998 -3.6350 -3.6350 -3.5608 -3.5608 -3.5451 -3.5451 -2.3652 -2.3652 -2.1310 -2.1310 -1.9699 -1.9699 -1.9198 -1.9198 -1.8857 -1.8857 -1.8181 -1.8181 -1.7841 -1.7841 -1.6516 -1.6516 -1.6006 -1.6006 -1.4856 -1.4856 -1.3347 -1.3347 -1.2397 -1.2397 -1.1634 -1.1634 -1.1034 -1.1034 -1.0392 -1.0392 -0.9775 -0.9775 -0.9579 -0.9579 -0.9098 -0.9098 -0.8791 -0.8791 -0.8586 -0.8586 -0.8086 -0.8086 -0.7801 -0.7801 -0.5991 -0.5991 -0.4485 -0.4485 -0.4134 -0.4134 -0.3409 -0.3409 -0.2963 -0.2963 -0.2744 -0.2744 -0.1960 -0.1960 -0.1405 -0.1405 0.2714 0.2714 0.5471 0.5471 1.1240 1.1240 1.9399 1.9399 1.9718 1.9718 3.8036 3.8036 4.2404 4.2404 4.8578 4.8578 6.1571 6.1571 6.4471 6.4471 6.8743 6.8743 7.0879 7.0879 8.9418 8.9418 9.5046 9.5046 9.8089 9.8089 10.2550 10.2550 10.5343 10.5343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2973 0.2622 ( 14241 PWs) bands (ev): -21.5655 -21.5655 -21.5586 -21.5586 -20.6055 -20.6055 -20.5926 -20.5926 -20.5079 -20.5079 -20.4869 -20.4869 -20.4579 -20.4579 -20.4395 -20.4395 -19.8047 -19.8047 -19.7875 -19.7875 -19.7292 -19.7292 -19.7104 -19.7104 -10.5721 -10.5721 -8.2926 -8.2926 -8.2418 -8.2418 -6.7738 -6.7738 -6.7039 -6.7039 -5.6261 -5.6261 -3.9115 -3.9115 -3.8391 -3.8391 -3.7085 -3.7085 -3.6352 -3.6352 -3.6009 -3.6009 -3.5382 -3.5382 -2.3079 -2.3079 -2.1259 -2.1259 -1.9806 -1.9806 -1.9317 -1.9317 -1.8834 -1.8834 -1.8509 -1.8509 -1.6975 -1.6975 -1.6223 -1.6223 -1.5299 -1.5299 -1.4655 -1.4655 -1.3823 -1.3823 -1.2779 -1.2779 -1.1453 -1.1453 -1.1310 -1.1310 -1.0988 -1.0988 -1.0067 -1.0067 -0.9584 -0.9584 -0.9403 -0.9403 -0.8894 -0.8894 -0.8340 -0.8340 -0.8010 -0.8010 -0.7438 -0.7438 -0.5887 -0.5887 -0.3982 -0.3982 -0.3837 -0.3837 -0.3573 -0.3573 -0.2978 -0.2978 -0.2611 -0.2611 -0.2353 -0.2353 -0.1725 -0.1725 0.2871 0.2871 0.4867 0.4867 1.0803 1.0803 1.9561 1.9561 2.0144 2.0144 3.7708 3.7708 4.3006 4.3006 4.8477 4.8477 6.1637 6.1637 6.4136 6.4136 6.8600 6.8600 7.0989 7.0989 9.0579 9.0579 9.4769 9.4769 9.7775 9.7775 10.0636 10.0636 10.7735 10.7735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2973-0.2211 ( 14240 PWs) bands (ev): -21.5733 -21.5733 -21.5504 -21.5504 -20.6057 -20.6057 -20.5923 -20.5923 -20.5061 -20.5061 -20.4931 -20.4931 -20.4563 -20.4563 -20.4372 -20.4372 -19.8018 -19.8018 -19.7912 -19.7912 -19.7232 -19.7232 -19.7154 -19.7154 -10.5725 -10.5725 -8.2857 -8.2857 -8.2383 -8.2383 -6.7639 -6.7639 -6.7201 -6.7201 -5.6768 -5.6768 -3.8883 -3.8883 -3.8071 -3.8071 -3.6945 -3.6945 -3.6249 -3.6249 -3.5791 -3.5791 -3.5444 -3.5444 -2.3034 -2.3034 -2.0371 -2.0371 -2.0196 -2.0196 -1.9373 -1.9373 -1.8657 -1.8657 -1.8227 -1.8227 -1.7597 -1.7597 -1.5878 -1.5878 -1.5627 -1.5627 -1.4237 -1.4237 -1.3884 -1.3884 -1.3405 -1.3405 -1.2086 -1.2086 -1.1424 -1.1424 -1.0945 -1.0945 -1.0182 -1.0182 -0.9782 -0.9782 -0.9604 -0.9604 -0.9337 -0.9337 -0.8306 -0.8306 -0.7787 -0.7787 -0.7552 -0.7552 -0.5486 -0.5486 -0.4606 -0.4606 -0.3882 -0.3882 -0.3178 -0.3178 -0.2701 -0.2701 -0.2498 -0.2498 -0.2257 -0.2257 -0.1799 -0.1799 0.2400 0.2400 0.5316 0.5316 1.1166 1.1166 1.9414 1.9414 2.0251 2.0251 3.7573 3.7573 4.3406 4.3406 4.9292 4.9292 6.1535 6.1535 6.5664 6.5664 6.7973 6.7973 6.8867 6.8867 8.9112 8.9112 9.5446 9.5446 9.7571 9.7571 10.2571 10.2571 10.4583 10.4583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1124 0.0924 ( 14250 PWs) bands (ev): -21.5782 -21.5782 -21.5337 -21.5337 -20.5988 -20.5988 -20.5914 -20.5914 -20.5060 -20.5060 -20.5058 -20.5058 -20.4599 -20.4599 -20.4475 -20.4475 -19.8045 -19.8045 -19.7892 -19.7892 -19.7271 -19.7271 -19.7071 -19.7071 -10.5442 -10.5442 -8.3141 -8.3141 -8.2328 -8.2328 -6.7485 -6.7485 -6.6998 -6.6998 -5.7418 -5.7418 -3.9134 -3.9134 -3.8077 -3.8077 -3.7157 -3.7157 -3.6288 -3.6288 -3.5687 -3.5687 -3.5262 -3.5262 -2.4579 -2.4579 -2.1014 -2.1014 -2.0627 -2.0627 -1.9631 -1.9631 -1.8076 -1.8076 -1.7996 -1.7996 -1.7636 -1.7636 -1.5076 -1.5076 -1.4913 -1.4913 -1.4163 -1.4163 -1.3715 -1.3715 -1.2950 -1.2950 -1.2498 -1.2498 -1.1459 -1.1459 -1.0727 -1.0727 -1.0714 -1.0714 -1.0084 -1.0084 -0.9247 -0.9247 -0.9040 -0.9040 -0.8604 -0.8604 -0.7841 -0.7841 -0.7656 -0.7656 -0.5018 -0.5018 -0.4031 -0.4031 -0.3339 -0.3339 -0.2994 -0.2994 -0.2748 -0.2748 -0.2419 -0.2419 -0.2320 -0.2320 -0.1741 -0.1741 -0.0135 -0.0135 0.5578 0.5578 1.1470 1.1470 1.7754 1.7754 2.3737 2.3737 4.0620 4.0620 4.3713 4.3713 4.9142 4.9142 6.1853 6.1853 6.4479 6.4479 6.9475 6.9475 6.9888 6.9888 9.3413 9.3413 9.5396 9.5396 9.6820 9.6820 9.8938 9.8938 10.5570 10.5571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1124 0.3341 ( 14236 PWs) bands (ev): -21.5682 -21.5682 -21.5440 -21.5440 -20.6028 -20.6028 -20.5900 -20.5900 -20.5170 -20.5170 -20.4919 -20.4919 -20.4639 -20.4639 -20.4432 -20.4432 -19.8089 -19.8089 -19.7834 -19.7834 -19.7249 -19.7249 -19.7112 -19.7112 -10.5440 -10.5440 -8.3137 -8.3137 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3535 0.0257 ( 14246 PWs) bands (ev): -21.5672 -21.5672 -21.5449 -21.5449 -20.6030 -20.6030 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7.0110 9.3821 9.3821 9.5205 9.5205 9.6801 9.6801 9.8019 9.8019 10.5934 10.5934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3535 0.2674 ( 14225 PWs) bands (ev): -21.5734 -21.5734 -21.5380 -21.5380 -20.6022 -20.6022 -20.5960 -20.5960 -20.5082 -20.5082 -20.4964 -20.4964 -20.4670 -20.4670 -20.4403 -20.4403 -19.8015 -19.8015 -19.7904 -19.7904 -19.7255 -19.7255 -19.7104 -19.7104 -10.5400 -10.5400 -8.3129 -8.3129 -8.2445 -8.2445 -6.7760 -6.7760 -6.6888 -6.6888 -5.7216 -5.7216 -3.9145 -3.9145 -3.7993 -3.7993 -3.7068 -3.7068 -3.6230 -3.6230 -3.5575 -3.5575 -3.5150 -3.5150 -2.3322 -2.3322 -2.1006 -2.1006 -2.0326 -2.0326 -1.9781 -1.9781 -1.8649 -1.8649 -1.8224 -1.8224 -1.7400 -1.7400 -1.6323 -1.6323 -1.5730 -1.5730 -1.4442 -1.4442 -1.3931 -1.3931 -1.3407 -1.3407 -1.2899 -1.2899 -1.0790 -1.0790 -1.0525 -1.0525 -1.0158 -1.0158 -0.9698 -0.9698 -0.9248 -0.9248 -0.8983 -0.8983 -0.8535 -0.8535 -0.7919 -0.7919 -0.7501 -0.7501 -0.5986 -0.5986 -0.4391 -0.4391 -0.3557 -0.3557 -0.3153 -0.3153 -0.2938 -0.2938 -0.2418 -0.2418 -0.2141 -0.2141 -0.0775 -0.0775 0.0795 0.0795 0.5463 0.5463 1.1326 1.1326 1.8004 1.8004 2.3830 2.3830 3.9813 3.9813 4.3751 4.3751 4.9357 4.9357 6.1849 6.1849 6.6123 6.6123 6.7687 6.7687 6.9876 6.9876 9.3869 9.3869 9.6177 9.6177 9.7906 9.7906 9.8090 9.8090 10.3955 10.3955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3535-0.2160 ( 14237 PWs) bands (ev): -21.5627 -21.5627 -21.5492 -21.5492 -20.6042 -20.6042 -20.5932 -20.5932 -20.5118 -20.5118 -20.4914 -20.4914 -20.4657 -20.4657 -20.4430 -20.4430 -19.8048 -19.8048 -19.7873 -19.7873 -19.7247 -19.7247 -19.7115 -19.7115 -10.5393 -10.5393 -8.3121 -8.3121 -8.2482 -8.2482 -6.7709 -6.7709 -6.6905 -6.6905 -5.7209 -5.7209 -3.9304 -3.9304 -3.8094 -3.8094 -3.6854 -3.6854 -3.6163 -3.6163 -3.5517 -3.5517 -3.5102 -3.5102 -2.3332 -2.3332 -2.1817 -2.1817 -2.0878 -2.0878 -2.0228 -2.0228 -1.8701 -1.8701 -1.8248 -1.8248 -1.7234 -1.7234 -1.5747 -1.5747 -1.4885 -1.4885 -1.4432 -1.4432 -1.3669 -1.3669 -1.2971 -1.2971 -1.2259 -1.2259 -1.1153 -1.1153 -1.0238 -1.0238 -0.9948 -0.9948 -0.9796 -0.9796 -0.9523 -0.9523 -0.9077 -0.9077 -0.8734 -0.8734 -0.8196 -0.8196 -0.7573 -0.7573 -0.5538 -0.5538 -0.4557 -0.4557 -0.3455 -0.3455 -0.3280 -0.3280 -0.2819 -0.2819 -0.2441 -0.2441 -0.2118 -0.2118 -0.1334 -0.1334 0.0942 0.0942 0.5325 0.5325 1.1201 1.1201 1.7804 1.7804 2.3833 2.3833 3.9773 3.9773 4.3770 4.3770 4.9342 4.9342 6.1903 6.1903 6.4954 6.4954 6.8380 6.8380 7.0778 7.0778 9.4475 9.4475 9.5280 9.5280 9.6331 9.6331 9.9707 9.9707 10.4624 10.4624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.7543 ev ! total energy = -738.91606638 Ry Harris-Foulkes estimate = -738.91606636 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.56363686 Ry hartree contribution = 297.72315067 Ry xc contribution = -206.55406505 Ry ewald contribution = -362.52151514 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file SbTe2F6.save init_run : 4.05s CPU 4.21s WALL ( 1 calls) electrons : 326.24s CPU 329.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.49s CPU 3.54s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 279.59s CPU 282.09s WALL ( 24 calls) sum_band : 42.32s CPU 42.77s WALL ( 24 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.26s CPU 0.25s WALL ( 25 calls) newd : 3.77s CPU 3.83s WALL ( 25 calls) mix_rho : 0.21s CPU 0.22s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.60s WALL ( 931 calls) cegterg : 271.67s CPU 274.00s WALL ( 456 calls) Called by sum_band: sum_band:bec : 4.09s CPU 4.13s WALL ( 456 calls) addusdens : 2.81s CPU 2.84s WALL ( 24 calls) Called by *egterg: h_psi : 166.90s CPU 169.09s WALL ( 1701 calls) s_psi : 16.32s CPU 16.33s WALL ( 1701 calls) g_psi : 0.30s CPU 0.28s WALL ( 1226 calls) cdiaghg : 58.13s CPU 58.19s WALL ( 1682 calls) cegterg:over : 12.78s CPU 12.88s WALL ( 1226 calls) cegterg:upda : 8.60s CPU 8.69s WALL ( 1226 calls) cegterg:last : 3.67s CPU 3.68s WALL ( 456 calls) cdiaghg:chol : 2.62s CPU 2.58s WALL ( 1682 calls) cdiaghg:inve : 2.04s CPU 2.05s WALL ( 1682 calls) cdiaghg:para : 4.11s CPU 4.17s WALL ( 3364 calls) Called by h_psi: h_psi:vloc : 135.13s CPU 137.32s WALL ( 1701 calls) h_psi:vnl : 31.18s CPU 31.27s WALL ( 1701 calls) add_vuspsi : 15.41s CPU 15.45s WALL ( 1701 calls) General routines calbec : 21.82s CPU 21.84s WALL ( 2157 calls) fft : 0.71s CPU 0.69s WALL ( 759 calls) ffts : 0.07s CPU 0.09s WALL ( 196 calls) fftw : 154.44s CPU 156.86s WALL ( 814280 calls) interpolate : 0.28s CPU 0.30s WALL ( 196 calls) Parallel routines fft_scatter : 103.96s CPU 105.90s WALL ( 815235 calls) PWSCF : 5m40.26s CPU 5m46.96s WALL This run was terminated on: 20:22:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=