Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:37:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 63 17 5258 4137 593 Max 75 64 18 5267 4164 600 Sum 2685 2287 623 189437 149283 21429 bravais-lattice index = 14 lattice parameter (alat) = 12.2171 a.u. unit-cell volume = 3661.0823 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 12.217079 celldm(2)= 1.071137 celldm(3)= 1.874401 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.071137 0.000000 ) a(3) = ( 0.000000 0.000000 1.874401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.933587 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533504 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Tl 13.00 204.38330 Tl( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9372003 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9372003 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1778346), wk = 0.0555556 k( 3) = ( 0.0000000 0.3111958 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3111958 0.1778346), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1778346), wk = 0.1111111 k( 7) = ( 0.2500000 0.3111958 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3111958 0.1778346), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1778346), wk = 0.0555556 k( 11) = ( -0.5000000 0.3111958 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3111958 0.1778346), wk = 0.1111111 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 = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 189437 G-vectors FFT dimensions: ( 60, 64, 108) Smooth grid: 149283 G-vectors FFT dimensions: ( 54, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.98 Mb ( 1074, 182) NL pseudopotentials 6.69 Mb ( 537, 816) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5267) G-vector shells 0.02 Mb ( 2623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.93 Mb ( 1074, 728) Each subspace H/S matrix 0.51 Mb ( 182, 182) Each matrix 4.53 Mb ( 816, 2, 182) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 151.98889, renormalised to 152.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 58.6 secs total energy = -746.63863088 Ry Harris-Foulkes estimate = -746.98656836 Ry estimated scf accuracy < 0.63048878 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 89.8 secs total energy = -746.26461344 Ry Harris-Foulkes estimate = -747.00173250 Ry estimated scf accuracy < 4.72728245 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 5.0 negative rho (up, down): 1.373E-03 0.000E+00 total cpu time spent up to now is 129.5 secs total energy = -685.85047173 Ry Harris-Foulkes estimate = -778.54289188 Ry estimated scf accuracy < 93369.73674364 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 9.5 total cpu time spent up to now is 167.7 secs total energy = -746.46859988 Ry Harris-Foulkes estimate = -746.56364195 Ry estimated scf accuracy < 8.93536805 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.9 total cpu time spent up to now is 190.5 secs total energy = -746.73365333 Ry Harris-Foulkes estimate = -746.73889283 Ry estimated scf accuracy < 7.24129718 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 211.7 secs total energy = -746.82515099 Ry Harris-Foulkes estimate = -746.82099018 Ry estimated scf accuracy < 0.83790206 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 232.6 secs total energy = -746.75635359 Ry Harris-Foulkes estimate = -746.90149724 Ry estimated scf accuracy < 9.26987312 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 253.5 secs total energy = -746.83383267 Ry Harris-Foulkes estimate = -746.83468522 Ry estimated scf accuracy < 0.88578765 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 272.0 secs total energy = -746.82938186 Ry Harris-Foulkes estimate = -746.83950362 Ry estimated scf accuracy < 1.35077246 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 290.5 secs total energy = -746.83354855 Ry Harris-Foulkes estimate = -746.83447718 Ry estimated scf accuracy < 0.84902709 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 309.0 secs total energy = -746.83299634 Ry Harris-Foulkes estimate = -746.83365420 Ry estimated scf accuracy < 0.74263845 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 327.6 secs total energy = -746.81821022 Ry Harris-Foulkes estimate = -746.83303408 Ry estimated scf accuracy < 0.68077585 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.4 total cpu time spent up to now is 346.4 secs total energy = -746.82565829 Ry Harris-Foulkes estimate = -746.82618427 Ry estimated scf accuracy < 0.01456330 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.58E-06, avg # of iterations = 14.3 total cpu time spent up to now is 378.2 secs total energy = -746.82599647 Ry Harris-Foulkes estimate = -746.82608797 Ry estimated scf accuracy < 0.00136030 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 4.6 total cpu time spent up to now is 401.0 secs total energy = -746.82607564 Ry Harris-Foulkes estimate = -746.82611465 Ry estimated scf accuracy < 0.00070484 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 421.6 secs total energy = -746.82604338 Ry Harris-Foulkes estimate = -746.82613849 Ry estimated scf accuracy < 0.00317821 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 442.7 secs total energy = -746.82606857 Ry Harris-Foulkes estimate = -746.82614145 Ry estimated scf accuracy < 0.00319440 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 462.8 secs total energy = -746.82610354 Ry Harris-Foulkes estimate = -746.82610484 Ry estimated scf accuracy < 0.00005948 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 1.7 total cpu time spent up to now is 481.9 secs total energy = -746.82610460 Ry Harris-Foulkes estimate = -746.82610490 Ry estimated scf accuracy < 0.00000328 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.6 total cpu time spent up to now is 504.2 secs total energy = -746.82610485 Ry Harris-Foulkes estimate = -746.82610514 Ry estimated scf accuracy < 0.00000631 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 523.7 secs total energy = -746.82610501 Ry Harris-Foulkes estimate = -746.82610503 Ry estimated scf accuracy < 0.00000047 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 543.3 secs total energy = -746.82610502 Ry Harris-Foulkes estimate = -746.82610503 Ry estimated scf accuracy < 0.00000012 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 563.7 secs total energy = -746.82610503 Ry Harris-Foulkes estimate = -746.82610503 Ry estimated scf accuracy < 0.00000021 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 583.5 secs total energy = -746.82610503 Ry Harris-Foulkes estimate = -746.82610503 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 602.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18593 PWs) bands (ev): -8.4000 -8.4000 -8.1854 -8.1854 -7.0450 -7.0450 -6.4061 -6.4061 -6.1178 -6.1178 -5.6231 -5.6231 -5.4992 -5.4992 -5.4888 -5.4888 -5.3811 -5.3811 -5.3610 -5.3610 -5.3480 -5.3480 -5.3088 -5.3088 -5.2143 -5.2143 -5.2083 -5.2083 -5.1704 -5.1704 -5.1590 -5.1590 -4.9111 -4.9111 -4.6577 -4.6577 -3.8797 -3.8797 -3.7687 -3.7687 -3.2621 -3.2621 -3.1936 -3.1936 -3.1867 -3.1867 -3.1761 -3.1761 -3.1561 -3.1561 -3.1328 -3.1328 -3.0620 -3.0620 -3.0473 -3.0473 -3.0361 -3.0361 -3.0186 -3.0186 -3.0059 -3.0059 -2.9905 -2.9905 -2.8892 -2.8892 -2.7676 -2.7676 -2.4603 -2.4603 -2.4354 -2.4354 -1.3479 -1.3479 -1.1382 -1.1382 -0.9108 -0.9108 -0.0706 -0.0706 0.3180 0.3180 0.8759 0.8759 0.8977 0.8977 1.0308 1.0308 1.0999 1.0999 1.3369 1.3369 1.4728 1.4728 1.5598 1.5598 2.2548 2.2548 2.3204 2.3204 2.4410 2.4410 2.5640 2.5640 3.2860 3.2860 3.3743 3.3743 3.4095 3.4095 3.4602 3.4602 3.5011 3.5011 3.7581 3.7581 3.8047 3.8047 3.9788 3.9788 4.0239 4.0239 4.1454 4.1454 4.4244 4.4244 4.5445 4.5445 4.6695 4.6695 4.8828 4.8828 4.9449 4.9449 5.0010 5.0010 5.0618 5.0618 5.4373 5.4373 5.5029 5.5029 5.6066 5.6066 5.7337 5.7337 5.7580 5.7580 5.8330 5.8330 6.1539 6.1539 8.0510 8.0510 8.1056 8.1056 8.2119 8.2119 8.2839 8.2839 8.3368 8.3368 8.6925 8.6925 8.7765 8.7765 8.8115 8.8115 8.9929 8.9929 9.0117 9.0117 9.0916 9.0916 9.3613 9.3613 9.4818 9.4818 9.6784 9.6784 9.7306 9.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1778 ( 18611 PWs) bands (ev): -8.3555 -8.3555 -8.2504 -8.2504 -6.9081 -6.9081 -6.6155 -6.6155 -5.9585 -5.9585 -5.7430 -5.7430 -5.4977 -5.4977 -5.4919 -5.4919 -5.3842 -5.3842 -5.3681 -5.3681 -5.3272 -5.3272 -5.3123 -5.3123 -5.2135 -5.2135 -5.2105 -5.2105 -5.1672 -5.1672 -5.1616 -5.1616 -4.8150 -4.8150 -4.6890 -4.6890 -3.8422 -3.8422 -3.7844 -3.7844 -3.2431 -3.2431 -3.2048 -3.2048 -3.1908 -3.1908 -3.1843 -3.1843 -3.1511 -3.1511 -3.1425 -3.1425 -3.0500 -3.0500 -3.0446 -3.0446 -3.0319 -3.0319 -3.0183 -3.0183 -3.0034 -3.0034 -2.9947 -2.9947 -2.8589 -2.8589 -2.7987 -2.7987 -2.5321 -2.5321 -2.5192 -2.5192 -1.2582 -1.2582 -1.1662 -1.1662 -0.6813 -0.6813 -0.2896 -0.2896 0.4919 0.4919 0.8270 0.8270 0.9496 0.9496 1.0395 1.0395 1.0511 1.0511 1.1538 1.1538 1.5365 1.5365 1.7002 1.7002 2.0113 2.0113 2.0608 2.0608 2.6369 2.6369 2.6518 2.6518 3.2665 3.2665 3.2907 3.2907 3.3492 3.3492 3.6230 3.6230 3.7455 3.7455 3.8164 3.8164 3.9343 3.9343 3.9654 3.9654 4.0067 4.0067 4.0095 4.0095 4.3600 4.3600 4.5475 4.5475 4.7019 4.7019 4.7415 4.7415 4.8398 4.8398 4.9277 4.9277 5.0642 5.0642 5.2510 5.2510 5.6444 5.6444 5.7441 5.7441 5.7975 5.7975 5.8224 5.8224 5.9014 5.9014 6.2005 6.2005 7.9075 7.9075 8.0383 8.0383 8.1253 8.1253 8.1651 8.1651 8.4439 8.4439 8.6043 8.6043 8.8134 8.8134 8.9535 8.9535 9.0188 9.0188 9.1557 9.1557 9.2127 9.2127 9.3429 9.3429 9.4086 9.4086 9.4783 9.4783 9.6677 9.6677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3112-0.0000 ( 18694 PWs) bands (ev): -8.3753 -8.3753 -8.1764 -8.1762 -7.0459 -7.0447 -6.4126 -6.4101 -6.0911 -6.0910 -5.6306 -5.6239 -5.5312 -5.5255 -5.4741 -5.4737 -5.3838 -5.3712 -5.3538 -5.3426 -5.3403 -5.3355 -5.3145 -5.3068 -5.2212 -5.2176 -5.2144 -5.2095 -5.1872 -5.1848 -5.1683 -5.1534 -4.9388 -4.9141 -4.7292 -4.7236 -3.8852 -3.8741 -3.8165 -3.8134 -3.2465 -3.2328 -3.2226 -3.2101 -3.1993 -3.1938 -3.1865 -3.1756 -3.1638 -3.1634 -3.1476 -3.1423 -3.1014 -3.0923 -3.0775 -3.0618 -3.0466 -3.0364 -3.0355 -3.0288 -3.0151 -3.0090 -3.0066 -2.9998 -2.8472 -2.8415 -2.7775 -2.7718 -2.5144 -2.5081 -2.4417 -2.4359 -1.4316 -1.4261 -1.0024 -0.9941 -0.9158 -0.9141 0.0501 0.0546 0.4593 0.4623 0.7258 0.7310 0.7993 0.8009 0.8244 0.8334 1.0826 1.0845 1.4806 1.4811 1.5928 1.5957 1.7170 1.7207 2.0356 2.0448 2.4635 2.4738 2.6737 2.6740 3.1969 3.2222 3.2501 3.2505 3.3887 3.3892 3.4125 3.4244 3.5709 3.5761 3.6627 3.6775 3.7483 3.7507 3.9574 3.9742 3.9840 3.9905 4.0891 4.0947 4.1394 4.1506 4.3837 4.3908 4.5473 4.5560 4.6673 4.6674 4.7568 4.7619 4.9640 4.9956 5.0198 5.0265 5.0266 5.0547 5.2090 5.2093 5.3076 5.3229 5.4007 5.4109 5.7559 5.7807 5.8306 5.8331 5.9231 5.9720 6.0818 6.0840 7.5291 7.5504 7.8797 7.9150 8.0590 8.1149 8.1672 8.1898 8.2705 8.3260 8.3515 8.3598 8.5139 8.5194 8.7353 8.7398 8.8779 8.8994 9.0147 9.0323 9.0555 9.1018 9.2006 9.2383 9.3505 9.3527 9.4842 9.5206 9.6493 9.6791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3112 0.1778 ( 18641 PWs) bands (ev): -8.3337 -8.3337 -8.2361 -8.2360 -6.9135 -6.9120 -6.6234 -6.6212 -5.9354 -5.9331 -5.7341 -5.7288 -5.5159 -5.5136 -5.4885 -5.4872 -5.3799 -5.3752 -5.3664 -5.3663 -5.3241 -5.3166 -5.3098 -5.3097 -5.2167 -5.2154 -5.2132 -5.2106 -5.1824 -5.1788 -5.1736 -5.1645 -4.8483 -4.8323 -4.7416 -4.7393 -3.8650 -3.8608 -3.8230 -3.8195 -3.2351 -3.2227 -3.2198 -3.2097 -3.1988 -3.1944 -3.1915 -3.1839 -3.1605 -3.1591 -3.1514 -3.1472 -3.0883 -3.0818 -3.0686 -3.0562 -3.0494 -3.0482 -3.0367 -3.0364 -3.0232 -3.0136 -3.0120 -3.0094 -2.8324 -2.8269 -2.7977 -2.7922 -2.5755 -2.5686 -2.5434 -2.5404 -1.2868 -1.2813 -1.1294 -1.1253 -0.5551 -0.5524 -0.0825 -0.0765 0.3619 0.3628 0.5273 0.5293 0.8728 0.8743 0.9969 1.0034 1.0156 1.0171 1.3394 1.3438 1.6985 1.7026 1.7844 1.7852 2.1117 2.1142 2.3068 2.3134 2.7529 2.7571 3.1329 3.1501 3.1570 3.1622 3.2361 3.2392 3.5735 3.5786 3.6757 3.6771 3.8043 3.8075 3.8164 3.8356 3.8450 3.8452 3.9596 3.9650 3.9948 4.0094 4.0945 4.0992 4.3202 4.3255 4.4899 4.5179 4.7082 4.7101 4.7624 4.7693 4.8831 4.8842 5.0807 5.0886 5.2326 5.2467 5.2644 5.2660 5.3773 5.3774 5.4741 5.4781 5.7149 5.7174 5.7916 5.7984 5.9896 5.9899 6.0726 6.0769 7.5452 7.5547 7.8046 7.8508 7.9237 7.9788 8.1223 8.1355 8.3329 8.3835 8.4621 8.4801 8.6813 8.7044 8.7546 8.7676 8.7995 8.8355 8.9276 8.9289 8.9789 9.0310 9.0906 9.1184 9.2696 9.2873 9.3176 9.3697 9.4652 9.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 18630 PWs) bands (ev): -8.2185 -8.2185 -8.0094 -8.0092 -6.9111 -6.9109 -6.8463 -6.8462 -6.5124 -6.5095 -6.2081 -6.2070 -5.5121 -5.4985 -5.3881 -5.3847 -5.3785 -5.3743 -5.3507 -5.3353 -5.2779 -5.2707 -5.2220 -5.2165 -5.2130 -5.2099 -5.2054 -5.1915 -5.1744 -5.1732 -4.9402 -4.9379 -4.8191 -4.8007 -4.6436 -4.6313 -4.6138 -4.5955 -3.4748 -3.4702 -3.2828 -3.2561 -3.2558 -3.2500 -3.1853 -3.1851 -3.1739 -3.1711 -3.1677 -3.1540 -3.1537 -3.1488 -3.1206 -3.1159 -3.0536 -3.0522 -3.0223 -3.0183 -3.0170 -3.0162 -3.0117 -3.0103 -3.0046 -2.9826 -2.8691 -2.8594 -2.0811 -2.0764 -1.7862 -1.7838 -1.6382 -1.6367 -1.2135 -1.2080 -1.1150 -1.1145 -0.8852 -0.8830 0.0408 0.0456 0.2333 0.2347 0.4781 0.4786 0.6642 0.6649 0.8823 0.8839 1.2571 1.2590 1.3125 1.3135 1.5220 1.5313 1.6218 1.6276 2.1272 2.1273 2.2635 2.2707 2.3131 2.3149 2.3842 2.3849 2.6023 2.6044 2.6943 2.6978 3.1284 3.1289 3.1463 3.1728 3.4923 3.5026 3.7374 3.7517 3.7830 3.7870 3.7949 3.7969 3.8601 3.8696 4.0630 4.0816 4.0962 4.1133 4.1790 4.1821 4.6184 4.6435 4.6991 4.7300 4.8084 4.8579 5.1843 5.2172 5.4194 5.4298 5.5171 5.5466 5.5885 5.6468 5.6860 5.6916 5.9527 5.9575 6.0109 6.0118 6.1135 6.1317 6.2236 6.2324 7.9269 7.9545 8.0122 8.0824 8.5130 8.5745 8.6318 8.6764 8.6858 8.7819 8.8222 8.8322 8.8557 8.8613 9.0408 9.0700 9.1272 9.1281 9.1973 9.2447 9.3680 9.3763 9.4103 9.4204 9.5111 9.5406 9.6165 9.6694 9.8046 9.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1778 ( 18654 PWs) bands (ev): -8.1749 -8.1748 -8.0723 -8.0721 -6.8461 -6.8451 -6.8283 -6.8275 -6.4932 -6.4928 -6.3306 -6.3283 -5.4797 -5.4659 -5.4122 -5.4107 -5.3765 -5.3683 -5.3472 -5.3389 -5.2624 -5.2518 -5.2293 -5.2233 -5.2105 -5.2042 -5.2013 -5.1949 -5.1486 -5.1416 -5.0293 -5.0191 -4.7920 -4.7835 -4.7317 -4.7221 -4.3017 -4.2947 -3.8306 -3.8274 -3.2400 -3.2367 -3.2097 -3.2088 -3.1958 -3.1862 -3.1745 -3.1744 -3.1602 -3.1561 -3.1474 -3.1469 -3.0615 -3.0606 -3.0450 -3.0442 -3.0254 -3.0230 -3.0175 -3.0155 -3.0112 -3.0090 -3.0044 -2.9955 -2.6752 -2.6573 -2.2863 -2.2786 -1.7996 -1.7989 -1.7291 -1.7266 -1.1425 -1.1379 -1.1150 -1.1124 -0.6095 -0.6085 -0.1948 -0.1929 0.3662 0.3685 0.5206 0.5208 0.6682 0.6696 0.7872 0.7875 1.2796 1.2801 1.2890 1.2895 1.6190 1.6211 1.6558 1.6599 1.9705 1.9763 1.9841 1.9895 2.4219 2.4248 2.4496 2.4520 2.6463 2.6472 2.6865 2.6882 3.2054 3.2185 3.2563 3.2631 3.4375 3.4384 3.5382 3.5447 3.6376 3.6410 3.8645 3.8655 3.9464 3.9482 3.9693 3.9810 4.1542 4.1547 4.1786 4.1907 4.7125 4.7394 4.7473 4.7535 4.9242 4.9382 5.1145 5.1400 5.5372 5.5464 5.5587 5.5845 5.6723 5.6800 5.7156 5.7312 5.8499 5.8768 6.0545 6.0585 6.1906 6.1931 6.2177 6.2234 7.6807 7.7320 7.8504 7.8890 8.4339 8.4975 8.5015 8.5454 8.7184 8.7477 8.7923 8.8410 8.9295 8.9298 9.0471 9.0545 9.1340 9.1470 9.2190 9.2849 9.3789 9.3809 9.4733 9.4953 9.5361 9.6026 9.6785 9.6883 9.8787 9.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3112-0.0000 ( 18691 PWs) bands (ev): -8.1944 -8.1943 -8.0008 -8.0005 -6.9118 -6.9101 -6.8259 -6.8249 -6.5027 -6.5015 -6.2137 -6.2096 -5.4990 -5.4820 -5.3867 -5.3834 -5.3756 -5.3673 -5.3478 -5.3407 -5.2813 -5.2725 -5.2328 -5.2203 -5.2135 -5.2085 -5.2055 -5.1967 -5.1850 -5.1637 -4.9844 -4.9791 -4.8522 -4.8426 -4.6804 -4.6613 -4.6506 -4.6343 -3.5201 -3.5113 -3.2556 -3.2457 -3.2252 -3.2128 -3.1999 -3.1962 -3.1885 -3.1757 -3.1693 -3.1609 -3.1554 -3.1491 -3.1213 -3.1084 -3.0679 -3.0612 -3.0397 -3.0363 -3.0265 -3.0191 -3.0178 -3.0042 -2.9976 -2.9810 -2.9434 -2.9316 -2.1342 -2.1255 -1.7895 -1.7845 -1.6115 -1.6085 -1.2917 -1.2872 -1.0782 -1.0685 -0.8708 -0.8668 0.0319 0.0365 0.2392 0.2451 0.3867 0.3891 0.5735 0.5766 1.0831 1.0891 1.2680 1.2684 1.4768 1.4812 1.5573 1.5592 1.8498 1.8571 2.0321 2.0447 2.3539 2.3609 2.4852 2.4909 2.5659 2.5720 2.7181 2.7277 3.0195 3.0327 3.2954 3.3218 3.3812 3.3965 3.5958 3.6167 3.6641 3.6707 3.7977 3.8061 3.8277 3.8374 3.9070 3.9127 4.0218 4.0300 4.1359 4.1453 4.1946 4.2086 4.5550 4.5888 4.6060 4.6183 4.8064 4.8182 5.0270 5.0612 5.1040 5.1450 5.3409 5.3828 5.4658 5.4832 5.6705 5.6804 5.7869 5.8186 5.8974 5.9392 6.0230 6.0421 6.0863 6.1121 7.5373 7.5733 8.0022 8.0552 8.0865 8.1454 8.3386 8.3574 8.5361 8.5746 8.6268 8.6373 8.6911 8.7384 8.8543 8.9151 8.9546 9.0276 9.1436 9.2241 9.3118 9.3489 9.4265 9.4400 9.5075 9.5785 9.6139 9.6703 9.7063 9.7533 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 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-8.1536 -8.1535 -8.0585 -8.0583 -6.8447 -6.8428 -6.8127 -6.8119 -6.4878 -6.4852 -6.3349 -6.3333 -5.4610 -5.4528 -5.4155 -5.4029 -5.3665 -5.3588 -5.3507 -5.3430 -5.2606 -5.2515 -5.2328 -5.2258 -5.2094 -5.2062 -5.2035 -5.2002 -5.1703 -5.1420 -5.0752 -5.0515 -4.8252 -4.8150 -4.7599 -4.7451 -4.3436 -4.3330 -3.8594 -3.8486 -3.2333 -3.2241 -3.2137 -3.2111 -3.1941 -3.1889 -3.1839 -3.1785 -3.1641 -3.1626 -3.1564 -3.1525 -3.0993 -3.0838 -3.0747 -3.0692 -3.0383 -3.0352 -3.0300 -3.0252 -3.0191 -3.0156 -3.0096 -3.0066 -2.6711 -2.6618 -2.2964 -2.2906 -1.8229 -1.8190 -1.7420 -1.7381 -1.1779 -1.1712 -1.1308 -1.1244 -0.5191 -0.5160 -0.0575 -0.0507 0.1914 0.1935 0.2534 0.2552 0.6555 0.6582 0.9517 0.9558 1.3616 1.3645 1.4507 1.4537 1.6680 1.6731 1.7850 1.7874 2.0709 2.0759 2.2763 2.2829 2.5745 2.5795 2.6517 2.6561 2.7102 2.7145 2.9712 2.9837 3.2602 3.2771 3.4153 3.4267 3.5469 3.5602 3.6113 3.6163 3.7119 3.7244 3.8106 3.8163 3.9098 3.9197 3.9310 3.9383 4.0930 4.0943 4.1408 4.1472 4.4613 4.4878 4.5532 4.5749 4.9475 4.9701 5.1755 5.1918 5.2851 5.3138 5.3558 5.3757 5.5341 5.5607 5.7081 5.7252 5.8037 5.8398 5.9500 5.9590 6.0779 6.1019 6.1323 6.1564 7.6003 7.6343 7.8944 7.9317 8.1473 8.2061 8.2856 8.3721 8.4088 8.4493 8.5213 8.5726 8.6695 8.6966 8.7618 8.8426 8.9260 8.9828 9.0469 9.1092 9.1462 9.2402 9.3710 9.4740 9.5656 9.5846 9.5944 9.6601 9.7471 9.7694 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 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9.4547 9.4547 9.6258 9.6258 9.6577 9.6577 9.7081 9.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1778 ( 18670 PWs) bands (ev): -7.7415 -7.7415 -7.6803 -7.6803 -7.5190 -7.5190 -7.3501 -7.3501 -6.4238 -6.4238 -5.9839 -5.9839 -5.7938 -5.7938 -5.7018 -5.7018 -5.3716 -5.3716 -5.3495 -5.3495 -5.3206 -5.3206 -5.2956 -5.2956 -5.2049 -5.2049 -5.1979 -5.1979 -5.1932 -5.1932 -5.1868 -5.1868 -4.6304 -4.6304 -4.5657 -4.5657 -4.3857 -4.3857 -3.7981 -3.7981 -3.2324 -3.2324 -3.1986 -3.1986 -3.1832 -3.1832 -3.1780 -3.1780 -3.1524 -3.1524 -3.1447 -3.1447 -3.0564 -3.0564 -3.0421 -3.0421 -3.0233 -3.0233 -3.0172 -3.0172 -3.0080 -3.0080 -2.9961 -2.9961 -2.3732 -2.3732 -1.7979 -1.7979 -1.2972 -1.2972 -1.1639 -1.1639 -0.9431 -0.9431 -0.8502 -0.8502 -0.4453 -0.4453 0.0420 0.0420 0.4068 0.4068 0.5838 0.5838 0.7011 0.7011 0.8430 0.8430 0.9992 0.9992 1.1782 1.1782 1.2062 1.2062 1.2338 1.2338 1.8543 1.8543 1.9223 1.9223 1.9596 1.9596 2.0240 2.0240 2.2403 2.2403 2.3410 2.3410 2.5206 2.5206 2.6661 2.6661 3.1557 3.1557 3.2046 3.2046 3.5575 3.5575 3.8310 3.8310 4.0248 4.0248 4.0489 4.0489 4.1480 4.1480 4.1711 4.1711 5.1284 5.1284 5.1413 5.1413 5.3537 5.3537 5.5583 5.5583 5.6026 5.6026 5.6333 5.6333 5.6818 5.6818 5.9419 5.9419 6.1886 6.1886 6.2118 6.2118 6.2320 6.2320 6.2681 6.2681 7.7457 7.7457 7.7877 7.7877 8.2429 8.2429 8.3766 8.3766 8.6604 8.6604 8.7474 8.7474 8.9081 8.9081 8.9466 8.9466 9.1525 9.1525 9.1967 9.1967 9.3553 9.3553 9.4147 9.4147 9.7031 9.7031 9.7781 9.7781 9.9432 9.9432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3112 0.0000 ( 18666 PWs) bands (ev): -7.7483 -7.7481 -7.6418 -7.6409 -7.5571 -7.5567 -7.1925 -7.1914 -6.6694 -6.6660 -5.8484 -5.8432 -5.6900 -5.6845 -5.6774 -5.6492 -5.3739 -5.3663 -5.3444 -5.3424 -5.3373 -5.3264 -5.3086 -5.2773 -5.2185 -5.2148 -5.2007 -5.1998 -5.1957 -5.1936 -5.1895 -5.1776 -4.8022 -4.7833 -4.7115 -4.7057 -4.5683 -4.5564 -3.3812 -3.3597 -3.2420 -3.2366 -3.2092 -3.2068 -3.2000 -3.1945 -3.1834 -3.1815 -3.1662 -3.1584 -3.1493 -3.1451 -3.1050 -3.1012 -3.0617 -3.0609 -3.0340 -3.0324 -3.0180 -3.0151 -3.0134 -3.0064 -2.9947 -2.9877 -2.7888 -2.7765 -1.5023 -1.5013 -1.3021 -1.2964 -1.0540 -1.0532 -1.0278 -1.0131 -0.8929 -0.8893 -0.7982 -0.7912 0.0306 0.0330 0.4005 0.4017 0.4890 0.4934 0.6439 0.6458 0.7884 0.7912 1.0715 1.0719 1.1931 1.2028 1.3577 1.3584 1.8618 1.8629 1.8660 1.8680 1.9344 1.9401 2.1210 2.1246 2.1533 2.1581 2.4326 2.4425 2.6887 2.7041 2.8437 2.8646 2.9007 2.9060 3.0067 3.0163 3.5429 3.5739 3.7801 3.7867 3.8420 3.8482 3.9362 3.9713 4.0444 4.0457 4.1763 4.1833 4.3170 4.3266 4.5059 4.5380 4.8371 4.8749 5.1021 5.1355 5.2343 5.2657 5.3168 5.3231 5.4327 5.4536 5.5935 5.6338 5.6840 5.7008 5.8104 5.8317 5.8892 5.9247 6.2114 6.2139 6.2356 6.2369 7.4236 7.4540 7.9136 7.9482 8.1873 8.2388 8.3005 8.3757 8.5438 8.5705 8.5769 8.7554 8.7982 8.8427 8.9520 8.9594 8.9671 9.0531 9.0670 9.0880 9.1491 9.1939 9.3014 9.3899 9.4101 9.4156 9.5522 9.7083 9.7715 9.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3112 0.1778 ( 18680 PWs) bands (ev): -7.7234 -7.7231 -7.6704 -7.6697 -7.4970 -7.4966 -7.3330 -7.3325 -6.4285 -6.4256 -5.9883 -5.9868 -5.7965 -5.7955 -5.7133 -5.6959 -5.3655 -5.3609 -5.3514 -5.3472 -5.3310 -5.3185 -5.3183 -5.2942 -5.2119 -5.2081 -5.2053 -5.2020 -5.1939 -5.1936 -5.1912 -5.1895 -4.6787 -4.6704 -4.6074 -4.5960 -4.4283 -4.4256 -3.8129 -3.8103 -3.2330 -3.2186 -3.2137 -3.2103 -3.1875 -3.1844 -3.1808 -3.1805 -3.1624 -3.1578 -3.1557 -3.1552 -3.0878 -3.0803 -3.0728 -3.0651 -3.0359 -3.0334 -3.0280 -3.0273 -3.0133 -3.0107 -3.0106 -3.0063 -2.3649 -2.3621 -1.7630 -1.7614 -1.4424 -1.4413 -1.2416 -1.2391 -0.9369 -0.9290 -0.8306 -0.8248 -0.3593 -0.3585 0.0592 0.0617 0.3427 0.3441 0.4387 0.4391 0.5489 0.5505 0.5961 0.5971 1.2149 1.2153 1.3274 1.3277 1.3829 1.3914 1.7294 1.7362 1.9720 1.9738 2.0425 2.0454 2.0550 2.0603 2.1624 2.1645 2.5012 2.5121 2.6282 2.6300 2.7060 2.7115 2.8119 2.8215 3.1364 3.1507 3.4368 3.4386 3.6297 3.6574 3.8231 3.8264 3.9289 3.9450 4.0696 4.0856 4.0989 4.1079 4.1425 4.1510 4.5494 4.5863 4.9294 4.9421 5.2345 5.2514 5.2807 5.2841 5.3915 5.4198 5.5543 5.5710 5.6834 5.7014 5.7783 5.7858 5.9273 5.9312 5.9755 6.0033 6.1321 6.1347 6.1555 6.1628 7.6587 7.6649 8.0085 8.0267 8.1246 8.1272 8.1882 8.2569 8.3961 8.4067 8.5470 8.6578 8.7444 8.7655 8.8616 8.8748 8.9952 9.0393 9.1284 9.1344 9.1603 9.2106 9.2514 9.3401 9.4323 9.4336 9.5881 9.6084 9.6255 9.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0957 ev ! total energy = -746.82610503 Ry Harris-Foulkes estimate = -746.82610503 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.51884481 Ry hartree contribution = 144.93501046 Ry xc contribution = -215.92352637 Ry ewald contribution = -553.31874430 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file TlP5.save init_run : 13.88s CPU 9.72s WALL ( 1 calls) electrons : 807.68s CPU 591.42s WALL ( 1 calls) Called by init_run: wfcinit : 11.80s CPU 8.46s WALL ( 1 calls) potinit : 0.20s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 585.58s CPU 472.54s WALL ( 26 calls) sum_band : 195.14s CPU 102.18s WALL ( 26 calls) v_of_rho : 0.76s CPU 0.40s WALL ( 26 calls) v_h : 0.03s CPU 0.01s WALL ( 26 calls) v_xc : 0.73s CPU 0.38s WALL ( 26 calls) newd : 25.08s CPU 15.03s WALL ( 26 calls) mix_rho : 1.12s CPU 0.59s WALL ( 26 calls) Called by c_bands: init_us_2 : 5.78s CPU 3.00s WALL ( 636 calls) cegterg : 505.16s CPU 431.11s WALL ( 312 calls) Called by sum_band: sum_band:bec : 30.76s CPU 15.66s WALL ( 312 calls) addusdens : 9.82s CPU 6.41s WALL ( 26 calls) Called by *egterg: h_psi : 321.18s CPU 248.98s WALL ( 1276 calls) s_psi : 57.80s CPU 57.65s WALL ( 1276 calls) g_psi : 0.58s CPU 0.66s WALL ( 952 calls) cdiaghg : 67.41s CPU 68.26s WALL ( 1252 calls) cegterg:over : 20.80s CPU 20.84s WALL ( 952 calls) cegterg:upda : 17.54s CPU 17.70s WALL ( 952 calls) cegterg:last : 7.34s CPU 7.34s WALL ( 312 calls) cdiaghg:chol : 4.23s CPU 4.43s WALL ( 1252 calls) cdiaghg:inve : 3.32s CPU 3.35s WALL ( 1252 calls) cdiaghg:para : 6.35s CPU 6.30s WALL ( 2504 calls) Called by h_psi: h_psi:vloc : 225.18s CPU 153.05s WALL ( 1276 calls) h_psi:vnl : 94.37s CPU 94.52s WALL ( 1276 calls) add_vuspsi : 49.08s CPU 49.20s WALL ( 1276 calls) General routines calbec : 97.61s CPU 71.94s WALL ( 1588 calls) fft : 2.38s CPU 1.24s WALL ( 800 calls) ffts : 0.28s CPU 0.16s WALL ( 208 calls) fftw : 303.95s CPU 191.28s WALL ( 651388 calls) interpolate : 0.59s CPU 0.32s WALL ( 208 calls) Parallel routines fft_scatter : 95.12s CPU 68.00s WALL ( 652396 calls) PWSCF : 13m49.11s CPU 10m36.73s WALL This run was terminated on: 1:48:20 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=