Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:24 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 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 50 50 13 4390 4390 601 Max 51 51 14 4403 4403 614 Sum 3643 3643 967 316587 316587 43585 bravais-lattice index = 14 lattice parameter (alat) = 12.8766 a.u. unit-cell volume = 3276.0204 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.876593 celldm(2)= 1.000000 celldm(3)= 1.771793 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.771793 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.564400 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 Cr 14.00 51.99610 Cr( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1881333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1881333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1881333), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1881333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1881333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1881333), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 316587 G-vectors FFT dimensions: ( 75, 75, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.75 Mb ( 1118, 220) NL pseudopotentials 5.80 Mb ( 559, 680) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4403) G-vector shells 0.02 Mb ( 2072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.01 Mb ( 1118, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 4.57 Mb ( 680, 2, 220) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 183.98605, renormalised to 184.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 86.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 38.5 secs total energy = -1701.55225595 Ry Harris-Foulkes estimate = -1714.92580377 Ry estimated scf accuracy < 15.88479133 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-03, avg # of iterations = 5.0 total cpu time spent up to now is 80.3 secs total energy = -1695.29988079 Ry Harris-Foulkes estimate = -1755.00309278 Ry estimated scf accuracy < 240.69554923 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-03, avg # of iterations = 4.0 total cpu time spent up to now is 111.7 secs total energy = -1712.37202947 Ry Harris-Foulkes estimate = -1714.60723255 Ry estimated scf accuracy < 42.75622748 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-03, avg # of iterations = 1.0 total cpu time spent up to now is 130.4 secs total energy = -1712.71982468 Ry Harris-Foulkes estimate = -1712.82387812 Ry estimated scf accuracy < 15.01693555 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 149.4 secs total energy = -1712.06603377 Ry Harris-Foulkes estimate = -1712.76112886 Ry estimated scf accuracy < 14.60590245 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 168.6 secs total energy = -1711.63360753 Ry Harris-Foulkes estimate = -1713.39247340 Ry estimated scf accuracy < 50.03002007 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 187.3 secs total energy = -1712.24875563 Ry Harris-Foulkes estimate = -1712.63863380 Ry estimated scf accuracy < 6.10232184 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 2.1 total cpu time spent up to now is 206.9 secs total energy = -1712.14674483 Ry Harris-Foulkes estimate = -1713.09340680 Ry estimated scf accuracy < 19.32808629 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 225.6 secs total energy = -1712.51491726 Ry Harris-Foulkes estimate = -1712.53036055 Ry estimated scf accuracy < 0.57094060 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 6.0 total cpu time spent up to now is 256.3 secs total energy = -1712.66071564 Ry Harris-Foulkes estimate = -1712.68070757 Ry estimated scf accuracy < 3.79358213 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 274.9 secs total energy = -1712.49117398 Ry Harris-Foulkes estimate = -1712.66226815 Ry estimated scf accuracy < 3.33092025 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.2 total cpu time spent up to now is 294.7 secs total energy = -1712.57329651 Ry Harris-Foulkes estimate = -1712.58868805 Ry estimated scf accuracy < 0.36344209 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.0 total cpu time spent up to now is 313.3 secs total energy = -1712.58511844 Ry Harris-Foulkes estimate = -1712.58669283 Ry estimated scf accuracy < 0.09446930 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 1.2 total cpu time spent up to now is 332.1 secs total energy = -1712.58429405 Ry Harris-Foulkes estimate = -1712.58686824 Ry estimated scf accuracy < 0.06947068 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 3.1 total cpu time spent up to now is 352.5 secs total energy = -1712.58531935 Ry Harris-Foulkes estimate = -1712.58604904 Ry estimated scf accuracy < 0.01242799 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 8.6 total cpu time spent up to now is 383.3 secs total energy = -1712.58699216 Ry Harris-Foulkes estimate = -1712.58738012 Ry estimated scf accuracy < 0.03128941 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 402.0 secs total energy = -1712.58696292 Ry Harris-Foulkes estimate = -1712.58724533 Ry estimated scf accuracy < 0.01324937 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 420.6 secs total energy = -1712.58698386 Ry Harris-Foulkes estimate = -1712.58707280 Ry estimated scf accuracy < 0.00287397 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 1.3 total cpu time spent up to now is 439.6 secs total energy = -1712.58698690 Ry Harris-Foulkes estimate = -1712.58704603 Ry estimated scf accuracy < 0.00187640 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 459.3 secs total energy = -1712.58701840 Ry Harris-Foulkes estimate = -1712.58702066 Ry estimated scf accuracy < 0.00004549 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 5.4 total cpu time spent up to now is 490.5 secs total energy = -1712.58703577 Ry Harris-Foulkes estimate = -1712.58703790 Ry estimated scf accuracy < 0.00002157 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.2 total cpu time spent up to now is 509.4 secs total energy = -1712.58703579 Ry Harris-Foulkes estimate = -1712.58703683 Ry estimated scf accuracy < 0.00001908 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 528.1 secs total energy = -1712.58703594 Ry Harris-Foulkes estimate = -1712.58703638 Ry estimated scf accuracy < 0.00000858 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 546.8 secs total energy = -1712.58703597 Ry Harris-Foulkes estimate = -1712.58703652 Ry estimated scf accuracy < 0.00001801 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 565.5 secs total energy = -1712.58703628 Ry Harris-Foulkes estimate = -1712.58703632 Ry estimated scf accuracy < 0.00000077 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-10, avg # of iterations = 4.2 total cpu time spent up to now is 590.8 secs total energy = -1712.58703638 Ry Harris-Foulkes estimate = -1712.58703643 Ry estimated scf accuracy < 0.00000153 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 609.5 secs total energy = -1712.58703638 Ry Harris-Foulkes estimate = -1712.58703641 Ry estimated scf accuracy < 0.00000065 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 628.2 secs total energy = -1712.58703638 Ry Harris-Foulkes estimate = -1712.58703639 Ry estimated scf accuracy < 0.00000012 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 2.4 total cpu time spent up to now is 648.2 secs total energy = -1712.58703634 Ry Harris-Foulkes estimate = -1712.58703644 Ry estimated scf accuracy < 0.00000361 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 3.1 total cpu time spent up to now is 670.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39557 PWs) bands (ev): -62.2366 -62.2366 -62.2354 -62.2354 -62.2345 -62.2345 -62.2337 -62.2337 -62.2120 -62.2120 -62.2109 -62.2109 -62.1046 -62.1046 -62.1028 -62.1028 -34.3179 -34.3179 -34.3171 -34.3171 -34.3164 -34.3164 -34.3150 -34.3150 -34.2870 -34.2870 -34.2864 -34.2864 -34.1940 -34.1940 -34.1939 -34.1939 -33.3541 -33.3541 -33.3539 -33.3539 -33.3506 -33.3506 -33.3501 -33.3501 -33.3344 -33.3344 -33.3342 -33.3342 -33.3293 -33.3293 -33.3287 -33.3287 -33.3192 -33.3192 -33.3188 -33.3188 -33.3029 -33.3029 -33.3018 -33.3018 -33.2449 -33.2449 -33.2448 -33.2448 -33.1804 -33.1804 -33.1801 -33.1801 -3.9117 -3.9117 -3.2082 -3.2082 -3.0621 -3.0621 -2.0170 -2.0170 -2.0145 -2.0145 -1.9647 -1.9647 -1.9616 -1.9616 -1.9500 -1.9500 -1.9491 -1.9491 -1.9464 -1.9464 -1.9291 -1.9291 -1.9259 -1.9259 3.1370 3.1370 3.5537 3.5537 4.0826 4.0826 4.1165 4.1165 4.1536 4.1536 4.2454 4.2454 4.3619 4.3619 4.4979 4.4979 4.5947 4.5947 4.7409 4.7409 4.7897 4.7897 4.9464 4.9464 5.0478 5.0478 5.1662 5.1662 5.4862 5.4862 5.5685 5.5685 5.7287 5.7287 5.8444 5.8444 5.8622 5.8622 5.9662 5.9662 5.9993 5.9993 6.0923 6.0923 6.3217 6.3217 6.3259 6.3259 6.4972 6.4972 6.7026 6.7026 6.7199 6.7199 6.8996 6.8996 6.9311 6.9311 6.9435 6.9435 6.9777 6.9777 7.7653 7.7653 7.8804 7.8804 8.0383 8.0383 8.3647 8.3647 8.3684 8.3684 8.4688 8.4688 8.5152 8.5152 8.5323 8.5323 8.5332 8.5332 8.7000 8.7000 8.7376 8.7376 8.7407 8.7407 8.7414 8.7414 8.7733 8.7733 8.8182 8.8182 8.8198 8.8198 9.0176 9.0176 9.0266 9.0266 9.1315 9.1315 9.1753 9.1753 9.1754 9.1754 9.2282 9.2282 9.2485 9.2485 9.2968 9.2968 9.3238 9.3238 9.3626 9.3626 9.3889 9.3889 9.4334 9.4334 9.4625 9.4625 9.7801 9.7801 9.9865 9.9865 10.0409 10.0409 10.0748 10.0748 10.2014 10.2014 10.2421 10.2421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2751 0.2751 0.1641 0.1641 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1881 ( 39557 PWs) bands (ev): -62.2368 -62.2368 -62.2351 -62.2351 -62.2342 -62.2342 -62.2341 -62.2341 -62.2123 -62.2123 -62.2107 -62.2107 -62.1043 -62.1043 -62.1034 -62.1034 -34.3179 -34.3179 -34.3173 -34.3173 -34.3161 -34.3161 -34.3152 -34.3152 -34.2870 -34.2870 -34.2864 -34.2864 -34.1940 -34.1940 -34.1939 -34.1939 -33.3542 -33.3542 -33.3539 -33.3539 -33.3507 -33.3507 -33.3502 -33.3502 -33.3346 -33.3346 -33.3343 -33.3343 -33.3292 -33.3292 -33.3289 -33.3289 -33.3192 -33.3192 -33.3189 -33.3189 -33.3029 -33.3029 -33.3018 -33.3018 -33.2448 -33.2448 -33.2446 -33.2446 -33.1803 -33.1803 -33.1802 -33.1802 -3.8210 -3.8210 -3.5571 -3.5571 -2.6222 -2.6222 -2.1551 -2.1551 -2.0068 -2.0068 -2.0040 -2.0040 -1.9829 -1.9829 -1.9797 -1.9797 -1.9399 -1.9399 -1.9366 -1.9366 -1.9316 -1.9316 -1.9283 -1.9283 3.4646 3.4646 3.6363 3.6363 4.0096 4.0096 4.1753 4.1753 4.2838 4.2838 4.3213 4.3213 4.3621 4.3621 4.4245 4.4245 4.4785 4.4785 4.5550 4.5550 4.5923 4.5923 4.7063 4.7063 4.7343 4.7343 4.9083 4.9083 5.3576 5.3576 5.7845 5.7845 5.8406 5.8406 5.9268 5.9268 5.9701 5.9701 6.0256 6.0256 6.0432 6.0432 6.3517 6.3517 6.4627 6.4627 6.4995 6.4995 6.5454 6.5454 6.7036 6.7036 6.7807 6.7807 6.8280 6.8280 6.8628 6.8628 6.8940 6.8940 7.0501 7.0501 7.7296 7.7296 7.9032 7.9032 8.1729 8.1729 8.2085 8.2085 8.4087 8.4087 8.4110 8.4110 8.4689 8.4689 8.4898 8.4898 8.5427 8.5427 8.5523 8.5523 8.7280 8.7280 8.7764 8.7764 8.8004 8.8004 8.8096 8.8096 8.8121 8.8121 8.8226 8.8226 8.8983 8.8983 9.0802 9.0802 9.1041 9.1041 9.1446 9.1446 9.1540 9.1540 9.1806 9.1806 9.2179 9.2179 9.3194 9.3194 9.3399 9.3399 9.3686 9.3686 9.4278 9.4278 9.4662 9.4662 9.6799 9.6799 9.7784 9.7784 9.8544 9.8544 10.0203 10.0203 10.1225 10.1225 10.3585 10.3585 10.3957 10.3957 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0038 0.0038 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 39592 PWs) bands (ev): -62.2366 -62.2366 -62.2359 -62.2359 -62.2349 -62.2349 -62.2343 -62.2343 -62.2121 -62.2121 -62.2116 -62.2116 -62.1043 -62.1043 -62.1039 -62.1039 -34.3177 -34.3177 -34.3168 -34.3168 -34.3166 -34.3166 -34.3155 -34.3155 -34.2870 -34.2870 -34.2866 -34.2866 -34.1940 -34.1940 -34.1940 -34.1940 -33.3535 -33.3535 -33.3533 -33.3533 -33.3511 -33.3511 -33.3508 -33.3508 -33.3345 -33.3345 -33.3344 -33.3344 -33.3294 -33.3294 -33.3290 -33.3290 -33.3192 -33.3192 -33.3190 -33.3190 -33.3030 -33.3030 -33.3019 -33.3019 -33.2449 -33.2449 -33.2449 -33.2449 -33.1803 -33.1803 -33.1803 -33.1803 -3.7107 -3.7107 -3.0335 -3.0335 -2.9187 -2.9187 -2.4404 -2.4404 -2.2064 -2.2064 -2.1186 -2.1186 -2.1097 -2.1097 -2.0612 -2.0612 -1.9970 -1.9970 -1.9026 -1.9026 -1.8901 -1.8901 -1.7871 -1.7871 3.3516 3.3516 3.6270 3.6270 3.6850 3.6850 3.9075 3.9075 4.0228 4.0228 4.1609 4.1609 4.2493 4.2493 4.7152 4.7152 4.9494 4.9494 5.1871 5.1871 5.3096 5.3096 5.3784 5.3784 5.4197 5.4197 5.4348 5.4348 5.5290 5.5290 5.6144 5.6144 5.7572 5.7572 5.8155 5.8155 5.8908 5.8908 5.9333 5.9333 6.0631 6.0631 6.2312 6.2312 6.3093 6.3093 6.3972 6.3972 6.5646 6.5646 6.6569 6.6569 6.7929 6.7929 6.8921 6.8921 6.9563 6.9563 7.0329 7.0329 7.1003 7.1003 7.2022 7.2022 7.3110 7.3110 7.6011 7.6011 7.7936 7.7936 8.0774 8.0774 8.3131 8.3131 8.4325 8.4325 8.5376 8.5376 8.5685 8.5685 8.6094 8.6094 8.6649 8.6649 8.7066 8.7066 8.7715 8.7715 8.8454 8.8454 8.9206 8.9206 8.9347 8.9347 8.9755 8.9755 9.0265 9.0265 9.0400 9.0400 9.0662 9.0662 9.0838 9.0838 9.1859 9.1859 9.2626 9.2626 9.2867 9.2867 9.3138 9.3138 9.3856 9.3856 9.4528 9.4528 9.6311 9.6311 9.6975 9.6975 9.8134 9.8134 10.0156 10.0156 10.1187 10.1187 10.3283 10.3283 10.3506 10.3506 10.4285 10.4285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9941 0.9941 0.8935 0.8935 0.1652 0.1652 0.0680 0.0680 0.0106 0.0106 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1881 ( 39575 PWs) bands (ev): -62.2365 -62.2365 -62.2357 -62.2357 -62.2348 -62.2348 -62.2341 -62.2341 -62.2120 -62.2120 -62.2114 -62.2114 -62.1041 -62.1041 -62.1039 -62.1039 -34.3176 -34.3176 -34.3171 -34.3171 -34.3161 -34.3161 -34.3156 -34.3156 -34.2870 -34.2870 -34.2865 -34.2865 -34.1940 -34.1940 -34.1940 -34.1940 -33.3535 -33.3535 -33.3533 -33.3533 -33.3510 -33.3510 -33.3508 -33.3508 -33.3345 -33.3345 -33.3344 -33.3344 -33.3292 -33.3292 -33.3291 -33.3291 -33.3192 -33.3192 -33.3190 -33.3190 -33.3030 -33.3030 -33.3019 -33.3019 -33.2448 -33.2448 -33.2447 -33.2447 -33.1803 -33.1803 -33.1803 -33.1803 -3.6240 -3.6240 -3.3723 -3.3723 -2.5046 -2.5046 -2.3943 -2.3943 -2.2796 -2.2796 -2.1808 -2.1808 -2.1187 -2.1187 -2.0742 -2.0742 -1.9533 -1.9533 -1.9465 -1.9465 -1.9146 -1.9146 -1.8296 -1.8296 3.5219 3.5219 3.5869 3.5869 3.7719 3.7719 4.0744 4.0744 4.1265 4.1265 4.1771 4.1771 4.2760 4.2760 4.4060 4.4060 4.5671 4.5671 4.6875 4.6875 5.2142 5.2142 5.2921 5.2921 5.4540 5.4540 5.5511 5.5511 5.7120 5.7120 5.7777 5.7777 5.8736 5.8736 5.9513 5.9513 5.9933 5.9933 6.0776 6.0776 6.1971 6.1971 6.2613 6.2613 6.3469 6.3469 6.4316 6.4316 6.4804 6.4804 6.6195 6.6195 6.7161 6.7161 6.8576 6.8576 6.9263 6.9263 6.9868 6.9868 7.0950 7.0950 7.1381 7.1381 7.4058 7.4058 7.6537 7.6537 7.7569 7.7569 7.9007 7.9007 8.3689 8.3689 8.4367 8.4367 8.5053 8.5053 8.5399 8.5399 8.6530 8.6530 8.6837 8.6837 8.7688 8.7688 8.7936 8.7936 8.8811 8.8811 8.9058 8.9058 8.9512 8.9512 8.9679 8.9679 9.0319 9.0319 9.0417 9.0417 9.0712 9.0712 9.0840 9.0840 9.1742 9.1742 9.2265 9.2265 9.3101 9.3101 9.3227 9.3227 9.4226 9.4226 9.5689 9.5689 9.6762 9.6762 9.7618 9.7618 9.8180 9.8180 9.9021 9.9021 10.0420 10.0420 10.1758 10.1758 10.3235 10.3235 10.4117 10.4117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9804 0.9804 0.9361 0.9361 0.1170 0.1170 0.0609 0.0609 0.0073 0.0073 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 39554 PWs) bands (ev): -62.2356 -62.2356 -62.2355 -62.2355 -62.2346 -62.2346 -62.2346 -62.2346 -62.2121 -62.2121 -62.2112 -62.2112 -62.1039 -62.1039 -62.1038 -62.1038 -34.3174 -34.3174 -34.3167 -34.3167 -34.3165 -34.3165 -34.3158 -34.3158 -34.2870 -34.2870 -34.2865 -34.2865 -34.1939 -34.1939 -34.1939 -34.1939 -33.3529 -33.3529 -33.3527 -33.3527 -33.3516 -33.3516 -33.3514 -33.3514 -33.3345 -33.3345 -33.3342 -33.3342 -33.3294 -33.3294 -33.3290 -33.3290 -33.3191 -33.3191 -33.3190 -33.3190 -33.3029 -33.3029 -33.3018 -33.3018 -33.2448 -33.2448 -33.2447 -33.2447 -33.1803 -33.1803 -33.1802 -33.1802 -3.2281 -3.2281 -3.0837 -3.0837 -2.6145 -2.6145 -2.5847 -2.5847 -2.5489 -2.5489 -2.4609 -2.4609 -2.3006 -2.3006 -2.1402 -2.1402 -2.0433 -2.0433 -1.9368 -1.9368 -1.7833 -1.7833 -1.7833 -1.7833 3.4455 3.4455 3.5077 3.5077 3.6286 3.6286 4.1331 4.1331 4.2271 4.2271 4.4902 4.4902 4.5530 4.5530 4.6546 4.6546 4.7334 4.7334 4.9965 4.9965 5.2349 5.2349 5.2901 5.2901 5.3465 5.3465 5.5655 5.5655 5.6783 5.6783 5.7958 5.7958 5.8093 5.8093 6.0706 6.0706 6.1673 6.1673 6.1986 6.1986 6.3223 6.3223 6.4076 6.4076 6.4417 6.4417 6.5905 6.5905 6.6347 6.6347 6.6978 6.6978 6.7960 6.7960 6.8711 6.8711 6.9192 6.9192 6.9501 6.9501 6.9583 6.9583 7.0668 7.0668 7.2272 7.2272 7.4107 7.4107 7.6531 7.6531 7.7432 7.7432 8.0244 8.0244 8.1440 8.1440 8.2999 8.2999 8.4474 8.4474 8.6093 8.6093 8.6552 8.6552 8.7025 8.7025 8.7427 8.7427 8.8239 8.8239 8.9318 8.9318 8.9467 8.9467 8.9735 8.9735 9.0097 9.0097 9.1086 9.1086 9.1112 9.1112 9.1439 9.1439 9.1628 9.1628 9.2048 9.2048 9.3290 9.3290 9.3660 9.3660 9.5369 9.5369 9.5858 9.5858 9.6234 9.6234 9.7187 9.7187 9.8743 9.8743 9.8975 9.8975 10.0425 10.0425 10.2458 10.2458 10.3895 10.3895 10.4195 10.4195 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9859 0.9859 0.9070 0.9070 0.4043 0.4043 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1881 ( 39574 PWs) bands (ev): -62.2362 -62.2362 -62.2354 -62.2354 -62.2352 -62.2352 -62.2345 -62.2345 -62.2121 -62.2121 -62.2115 -62.2115 -62.1042 -62.1042 -62.1038 -62.1038 -34.3173 -34.3173 -34.3170 -34.3170 -34.3162 -34.3162 -34.3159 -34.3159 -34.2870 -34.2870 -34.2866 -34.2866 -34.1940 -34.1940 -34.1940 -34.1940 -33.3528 -33.3528 -33.3527 -33.3527 -33.3517 -33.3517 -33.3515 -33.3515 -33.3344 -33.3344 -33.3343 -33.3343 -33.3292 -33.3292 -33.3291 -33.3291 -33.3192 -33.3192 -33.3191 -33.3191 -33.3030 -33.3030 -33.3019 -33.3019 -33.2449 -33.2449 -33.2448 -33.2448 -33.1803 -33.1803 -33.1802 -33.1802 -3.1550 -3.1550 -3.0298 -3.0298 -2.9094 -2.9094 -2.8025 -2.8025 -2.2725 -2.2725 -2.2285 -2.2285 -2.2019 -2.2019 -2.1685 -2.1685 -1.9970 -1.9970 -1.9517 -1.9517 -1.9081 -1.9081 -1.8904 -1.8904 3.3810 3.3810 3.4402 3.4402 3.8911 3.8911 4.1285 4.1285 4.2106 4.2106 4.3764 4.3764 4.3847 4.3847 4.6249 4.6249 4.9165 4.9165 4.9411 4.9411 5.2877 5.2877 5.3877 5.3877 5.5078 5.5078 5.5471 5.5471 5.7667 5.7667 5.8054 5.8054 5.9229 5.9229 6.0440 6.0440 6.1301 6.1301 6.1685 6.1685 6.2670 6.2670 6.2893 6.2893 6.3570 6.3570 6.4780 6.4780 6.5474 6.5474 6.6220 6.6220 6.7116 6.7116 6.8529 6.8529 6.9096 6.9096 6.9866 6.9866 7.0092 7.0092 7.1446 7.1446 7.2883 7.2883 7.3821 7.3821 7.6430 7.6430 7.7896 7.7896 8.0711 8.0711 8.1268 8.1268 8.2742 8.2742 8.3768 8.3768 8.6465 8.6465 8.6594 8.6594 8.7521 8.7521 8.7695 8.7695 8.8941 8.8941 8.9131 8.9131 8.9520 8.9520 8.9732 8.9732 9.0162 9.0162 9.0458 9.0458 9.0941 9.0941 9.1458 9.1458 9.1563 9.1563 9.1983 9.1983 9.2813 9.2813 9.2968 9.2968 9.4523 9.4523 9.4968 9.4968 9.7621 9.7621 9.8005 9.8005 9.8661 9.8661 9.9166 9.9166 10.1466 10.1466 10.2269 10.2269 10.3382 10.3382 10.4652 10.4652 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9988 0.9988 0.9793 0.9793 0.9087 0.9087 0.2966 0.2966 0.0456 0.0456 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 39584 PWs) bands (ev): -62.2364 -62.2364 -62.2355 -62.2355 -62.2353 -62.2353 -62.2345 -62.2345 -62.2122 -62.2122 -62.2116 -62.2116 -62.1044 -62.1044 -62.1038 -62.1038 -34.3173 -34.3173 -34.3169 -34.3169 -34.3164 -34.3164 -34.3158 -34.3158 -34.2870 -34.2870 -34.2866 -34.2866 -34.1940 -34.1940 -34.1940 -34.1940 -33.3528 -33.3528 -33.3526 -33.3526 -33.3518 -33.3518 -33.3515 -33.3515 -33.3345 -33.3345 -33.3343 -33.3343 -33.3293 -33.3293 -33.3291 -33.3291 -33.3192 -33.3192 -33.3191 -33.3191 -33.3030 -33.3030 -33.3019 -33.3019 -33.2448 -33.2448 -33.2448 -33.2448 -33.1804 -33.1804 -33.1803 -33.1803 -3.3393 -3.3393 -2.7785 -2.7785 -2.7229 -2.7229 -2.6303 -2.6303 -2.6196 -2.6196 -2.3138 -2.3138 -2.2649 -2.2649 -2.2599 -2.2599 -2.1929 -2.1929 -1.8116 -1.8116 -1.7973 -1.7973 -1.7907 -1.7907 3.7080 3.7080 3.8729 3.8729 3.9002 3.9002 3.9332 3.9332 4.1120 4.1120 4.1719 4.1719 4.1976 4.1976 4.6251 4.6251 4.7871 4.7871 4.8858 4.8858 4.9166 4.9166 5.1904 5.1904 5.2773 5.2773 5.3493 5.3493 5.8659 5.8659 5.9955 5.9955 6.0354 6.0354 6.1391 6.1391 6.1986 6.1986 6.2354 6.2354 6.3096 6.3096 6.4281 6.4281 6.4855 6.4855 6.6118 6.6118 6.6365 6.6365 6.6540 6.6540 6.7485 6.7485 6.8086 6.8086 6.9660 6.9660 6.9910 6.9910 7.1593 7.1593 7.2330 7.2330 7.3003 7.3003 7.4120 7.4120 7.4949 7.4949 7.7677 7.7677 8.0347 8.0347 8.2052 8.2052 8.4085 8.4085 8.4266 8.4266 8.4460 8.4460 8.4702 8.4702 8.7156 8.7156 8.8045 8.8045 8.8452 8.8452 8.8770 8.8770 8.9640 8.9640 8.9773 8.9773 9.0369 9.0369 9.0507 9.0507 9.1476 9.1476 9.1877 9.1877 9.2135 9.2135 9.2343 9.2343 9.2903 9.2903 9.3445 9.3445 9.3639 9.3639 9.5655 9.5655 9.6596 9.6596 9.7281 9.7281 9.8110 9.8110 9.8948 9.8948 10.1095 10.1095 10.3094 10.3094 10.3775 10.3775 10.5698 10.5698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9512 0.9512 0.8799 0.8799 0.0841 0.0841 0.0322 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1881 ( 39558 PWs) bands (ev): -62.2360 -62.2360 -62.2353 -62.2353 -62.2350 -62.2350 -62.2343 -62.2343 -62.2119 -62.2119 -62.2114 -62.2114 -62.1039 -62.1039 -62.1039 -62.1039 -34.3172 -34.3172 -34.3170 -34.3170 -34.3162 -34.3162 -34.3159 -34.3159 -34.2870 -34.2870 -34.2865 -34.2865 -34.1940 -34.1940 -34.1940 -34.1940 -33.3528 -33.3528 -33.3526 -33.3526 -33.3517 -33.3517 -33.3515 -33.3515 -33.3344 -33.3344 -33.3343 -33.3343 -33.3293 -33.3293 -33.3291 -33.3291 -33.3191 -33.3191 -33.3190 -33.3190 -33.3029 -33.3029 -33.3018 -33.3018 -33.2448 -33.2448 -33.2448 -33.2448 -33.1803 -33.1803 -33.1802 -33.1802 -3.2580 -3.2580 -3.0472 -3.0472 -2.6730 -2.6730 -2.5717 -2.5717 -2.5318 -2.5318 -2.4570 -2.4570 -2.2745 -2.2745 -2.0296 -2.0296 -1.9825 -1.9825 -1.9499 -1.9499 -1.8767 -1.8767 -1.8756 -1.8756 3.7426 3.7426 3.7734 3.7734 3.8283 3.8283 3.8415 3.8415 4.2144 4.2144 4.3037 4.3037 4.3547 4.3547 4.5064 4.5064 4.6507 4.6507 4.6972 4.6972 5.2295 5.2295 5.3040 5.3040 5.5105 5.5105 5.5681 5.5681 5.7718 5.7718 5.9289 5.9289 5.9446 5.9446 6.0604 6.0604 6.1299 6.1299 6.2073 6.2073 6.2815 6.2815 6.3646 6.3646 6.4064 6.4064 6.5244 6.5244 6.5470 6.5470 6.5956 6.5956 6.6886 6.6886 6.7592 6.7592 6.9454 6.9454 7.0427 7.0427 7.1370 7.1370 7.2199 7.2199 7.3423 7.3423 7.4640 7.4640 7.6057 7.6057 7.7537 7.7537 8.0538 8.0538 8.2422 8.2422 8.3801 8.3801 8.4182 8.4182 8.4734 8.4734 8.5186 8.5186 8.7199 8.7199 8.8097 8.8097 8.8916 8.8916 8.9025 8.9025 8.9529 8.9529 8.9868 8.9868 9.0361 9.0361 9.0685 9.0685 9.1041 9.1041 9.1595 9.1595 9.1668 9.1668 9.2270 9.2270 9.2633 9.2633 9.3502 9.3502 9.4018 9.4018 9.6703 9.6703 9.7441 9.7441 9.7790 9.7790 9.8180 9.8180 9.9898 9.9898 10.0841 10.0841 10.1435 10.1435 10.2618 10.2618 10.4432 10.4432 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9994 0.9994 0.9778 0.9778 0.7848 0.7848 0.0889 0.0889 0.0089 0.0089 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1881 ( 39575 PWs) bands (ev): 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5.8736 5.9513 5.9513 5.9934 5.9934 6.0776 6.0776 6.1971 6.1971 6.2612 6.2612 6.3469 6.3469 6.4315 6.4315 6.4805 6.4805 6.6195 6.6195 6.7161 6.7161 6.8576 6.8576 6.9263 6.9263 6.9868 6.9868 7.0950 7.0950 7.1382 7.1382 7.4058 7.4058 7.6538 7.6538 7.7569 7.7569 7.9007 7.9007 8.3689 8.3689 8.4367 8.4367 8.5053 8.5053 8.5399 8.5399 8.6530 8.6530 8.6837 8.6837 8.7688 8.7688 8.7936 8.7936 8.8811 8.8811 8.9057 8.9057 8.9513 8.9513 8.9679 8.9679 9.0320 9.0320 9.0417 9.0417 9.0712 9.0712 9.0839 9.0839 9.1742 9.1742 9.2264 9.2264 9.3101 9.3101 9.3227 9.3227 9.4226 9.4226 9.5689 9.5689 9.6761 9.6761 9.7618 9.7618 9.8181 9.8181 9.9021 9.9021 10.0419 10.0419 10.1757 10.1757 10.3235 10.3235 10.4117 10.4117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9803 0.9803 0.9363 0.9363 0.1168 0.1168 0.0609 0.0609 0.0073 0.0073 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.1881 ( 39558 PWs) bands (ev): -62.2360 -62.2360 -62.2353 -62.2353 -62.2350 -62.2350 -62.2343 -62.2343 -62.2119 -62.2119 -62.2114 -62.2114 -62.1039 -62.1039 -62.1039 -62.1039 -34.3172 -34.3172 -34.3170 -34.3170 -34.3162 -34.3162 -34.3159 -34.3159 -34.2870 -34.2870 -34.2865 -34.2865 -34.1940 -34.1940 -34.1940 -34.1940 -33.3528 -33.3528 -33.3526 -33.3526 -33.3517 -33.3517 -33.3515 -33.3515 -33.3344 -33.3344 -33.3343 -33.3343 -33.3293 -33.3293 -33.3291 -33.3291 -33.3191 -33.3191 -33.3190 -33.3190 -33.3029 -33.3029 -33.3018 -33.3018 -33.2448 -33.2448 -33.2448 -33.2448 -33.1803 -33.1803 -33.1802 -33.1802 -3.2656 -3.2656 -3.0329 -3.0329 -2.6909 -2.6909 -2.5928 -2.5928 -2.4998 -2.4998 -2.4107 -2.4107 -2.2964 -2.2964 -2.0732 -2.0732 -2.0469 -2.0469 -1.9386 -1.9386 -1.8428 -1.8428 -1.8357 -1.8357 3.6864 3.6864 3.8096 3.8096 3.9084 3.9084 3.9493 3.9493 4.0664 4.0664 4.2486 4.2486 4.3208 4.3208 4.3709 4.3709 4.6976 4.6976 4.8263 4.8263 5.1994 5.1994 5.3547 5.3547 5.4622 5.4622 5.6373 5.6373 5.7599 5.7599 5.8944 5.8944 5.9912 5.9912 6.0450 6.0450 6.1699 6.1699 6.2050 6.2050 6.2621 6.2621 6.3594 6.3594 6.4785 6.4785 6.5230 6.5230 6.5828 6.5828 6.6804 6.6804 6.7125 6.7125 6.7535 6.7535 6.8476 6.8476 6.9592 6.9592 7.0834 7.0834 7.2077 7.2077 7.3985 7.3985 7.4757 7.4757 7.5543 7.5543 7.8187 7.8187 8.0972 8.0972 8.1321 8.1321 8.3583 8.3583 8.4114 8.4114 8.4471 8.4471 8.5049 8.5049 8.7450 8.7450 8.8014 8.8014 8.8935 8.8935 8.9430 8.9430 8.9806 8.9806 9.0021 9.0021 9.0312 9.0312 9.0420 9.0420 9.0885 9.0885 9.1564 9.1564 9.2245 9.2245 9.2412 9.2412 9.2804 9.2804 9.3933 9.3933 9.4340 9.4340 9.4649 9.4649 9.6321 9.6321 9.7032 9.7032 9.8428 9.8428 9.9892 9.9892 10.0572 10.0572 10.2372 10.2372 10.4475 10.4475 10.5540 10.5540 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9892 0.9892 0.8526 0.8526 0.5424 0.5424 0.1224 0.1224 0.0596 0.0596 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0044 ev ! total energy = -1712.58703639 Ry Harris-Foulkes estimate = -1712.58703639 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1030.62661923 Ry hartree contribution = 576.40667552 Ry xc contribution = -357.07982764 Ry ewald contribution = -901.28504562 Ry smearing contrib. (-TS) = -0.00221942 Ry convergence has been achieved in 30 iterations Writing output data file Cr2Te3.save init_run : 8.19s CPU 8.54s WALL ( 1 calls) electrons : 644.89s CPU 660.24s WALL ( 1 calls) Called by init_run: wfcinit : 7.62s CPU 7.88s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 554.67s CPU 567.66s WALL ( 30 calls) sum_band : 82.25s CPU 83.72s WALL ( 30 calls) v_of_rho : 0.32s CPU 0.32s WALL ( 31 calls) v_h : 0.03s CPU 0.03s WALL ( 31 calls) v_xc : 0.29s CPU 0.29s WALL ( 31 calls) newd : 7.36s CPU 8.24s WALL ( 31 calls) mix_rho : 0.38s CPU 0.38s WALL ( 30 calls) Called by c_bands: init_us_2 : 2.38s CPU 2.39s WALL ( 610 calls) cegterg : 516.63s CPU 529.17s WALL ( 300 calls) Called by sum_band: sum_band:bec : 4.98s CPU 5.01s WALL ( 300 calls) addusdens : 1.70s CPU 2.63s WALL ( 30 calls) Called by *egterg: h_psi : 338.35s CPU 341.56s WALL ( 988 calls) s_psi : 45.18s CPU 45.11s WALL ( 988 calls) g_psi : 0.79s CPU 0.85s WALL ( 678 calls) cdiaghg : 58.61s CPU 58.78s WALL ( 978 calls) cegterg:over : 28.80s CPU 28.78s WALL ( 678 calls) cegterg:upda : 23.14s CPU 23.17s WALL ( 678 calls) cegterg:last : 12.13s CPU 12.16s WALL ( 308 calls) cdiaghg:chol : 3.06s CPU 3.13s WALL ( 978 calls) cdiaghg:inve : 2.48s CPU 2.54s WALL ( 978 calls) cdiaghg:para : 5.00s CPU 4.98s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 242.43s CPU 244.84s WALL ( 988 calls) h_psi:vnl : 94.03s CPU 94.78s WALL ( 988 calls) add_vuspsi : 47.50s CPU 48.37s WALL ( 988 calls) General routines calbec : 66.55s CPU 66.44s WALL ( 1288 calls) fft : 0.62s CPU 0.65s WALL ( 585 calls) fftw : 282.01s CPU 284.27s WALL ( 736652 calls) Parallel routines fft_scatter : 125.54s CPU 125.84s WALL ( 737237 calls) PWSCF : 11m 8.29s CPU 11m27.00s WALL This run was terminated on: 12:19:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=