Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:14:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 86 86 23 2328 2328 334 Max 87 87 25 2331 2331 336 Sum 6253 6253 1725 167741 167741 24161 bravais-lattice index = 14 lattice parameter (alat) = 15.6772 a.u. unit-cell volume = 1735.6298 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 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)= 15.677167 celldm(2)= 1.000000 celldm(3)= 0.450458 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.450458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.219963 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3171375), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.6342750), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.9514125), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.3171375), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.6342750), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.9514125), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.3171375), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.6342750), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.9514125), wk = 0.0634921 k( 13) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( -0.3333333 0.3333333 -0.3171375), wk = 0.0634921 k( 15) = ( -0.3333333 0.3333333 -0.6342750), wk = 0.0634921 k( 16) = ( -0.3333333 0.3333333 -0.9514125), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 k( 13) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 14) = ( -0.3333333 0.3333333 -0.1428571), wk = 0.0634921 k( 15) = ( -0.3333333 0.3333333 -0.2857143), wk = 0.0634921 k( 16) = ( -0.3333333 0.3333333 -0.4285714), wk = 0.0634921 Dense grid: 167741 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 596, 202) NL pseudopotentials 1.64 Mb ( 298, 360) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2331) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.35 Mb ( 596, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.22 Mb ( 360, 2, 202) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 167.99434, renormalised to 168.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 28.7 secs total energy = -1458.47107791 Ry Harris-Foulkes estimate = -1468.35400997 Ry estimated scf accuracy < 11.78522705 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 57.7 secs total energy = -1441.57575419 Ry Harris-Foulkes estimate = -1486.62417418 Ry estimated scf accuracy < 191.28334388 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-03, avg # of iterations = 2.4 total cpu time spent up to now is 81.7 secs total energy = -1465.15102898 Ry Harris-Foulkes estimate = -1467.03435670 Ry estimated scf accuracy < 6.82938115 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 99.8 secs total energy = -1465.61651262 Ry Harris-Foulkes estimate = -1465.80469914 Ry estimated scf accuracy < 2.62650791 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 116.1 secs total energy = -1465.42047410 Ry Harris-Foulkes estimate = -1465.98985487 Ry estimated scf accuracy < 12.49037419 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 132.3 secs total energy = -1465.42079190 Ry Harris-Foulkes estimate = -1465.52394763 Ry estimated scf accuracy < 1.68210080 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 148.7 secs total energy = -1465.28134667 Ry Harris-Foulkes estimate = -1465.44176662 Ry estimated scf accuracy < 1.44027397 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 165.1 secs total energy = -1465.30786748 Ry Harris-Foulkes estimate = -1465.32157286 Ry estimated scf accuracy < 0.31780015 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 181.4 secs total energy = -1465.29537839 Ry Harris-Foulkes estimate = -1465.30920718 Ry estimated scf accuracy < 0.20742151 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.1 total cpu time spent up to now is 197.7 secs total energy = -1465.23994269 Ry Harris-Foulkes estimate = -1465.29941863 Ry estimated scf accuracy < 0.66596434 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.2 total cpu time spent up to now is 215.6 secs total energy = -1465.27051569 Ry Harris-Foulkes estimate = -1465.27603484 Ry estimated scf accuracy < 0.15822138 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 231.8 secs total energy = -1465.27197782 Ry Harris-Foulkes estimate = -1465.27291257 Ry estimated scf accuracy < 0.00430637 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 2.2 total cpu time spent up to now is 249.5 secs total energy = -1465.27237664 Ry Harris-Foulkes estimate = -1465.27255700 Ry estimated scf accuracy < 0.00462157 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 266.2 secs total energy = -1465.27240676 Ry Harris-Foulkes estimate = -1465.27250823 Ry estimated scf accuracy < 0.00332959 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 282.4 secs total energy = -1465.27244401 Ry Harris-Foulkes estimate = -1465.27245397 Ry estimated scf accuracy < 0.00007504 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 298.7 secs total energy = -1465.27243706 Ry Harris-Foulkes estimate = -1465.27245144 Ry estimated scf accuracy < 0.00024210 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 314.9 secs total energy = -1465.27243669 Ry Harris-Foulkes estimate = -1465.27245687 Ry estimated scf accuracy < 0.00096109 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 331.1 secs total energy = -1465.27244621 Ry Harris-Foulkes estimate = -1465.27244730 Ry estimated scf accuracy < 0.00000951 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 1.1 total cpu time spent up to now is 347.6 secs total energy = -1465.27244657 Ry Harris-Foulkes estimate = -1465.27244683 Ry estimated scf accuracy < 0.00001363 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 364.0 secs total energy = -1465.27244670 Ry Harris-Foulkes estimate = -1465.27244673 Ry estimated scf accuracy < 0.00000030 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 1.0 total cpu time spent up to now is 380.2 secs total energy = -1465.27244671 Ry Harris-Foulkes estimate = -1465.27244671 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-12, avg # of iterations = 2.0 total cpu time spent up to now is 397.8 secs total energy = -1465.27244671 Ry Harris-Foulkes estimate = -1465.27244672 Ry estimated scf accuracy < 0.00000020 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-12, avg # of iterations = 1.0 total cpu time spent up to now is 414.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20945 PWs) bands (ev): -69.2244 -69.2244 -69.2237 -69.2237 -69.2216 -69.2216 -69.2209 -69.2209 -41.4143 -41.4143 -41.4141 -41.4141 -41.4047 -41.4047 -41.4045 -41.4045 -40.5601 -40.5601 -40.5600 -40.5600 -40.5300 -40.5300 -40.5297 -40.5297 -40.0501 -40.0501 -40.0492 -40.0492 -40.0459 -40.0459 -40.0450 -40.0450 -20.8479 -20.8479 -20.7815 -20.7815 -20.5914 -20.5914 -20.5914 -20.5914 -20.1424 -20.1424 -20.1171 -20.1171 -19.7767 -19.7767 -19.7762 -19.7762 -19.6747 -19.6747 -19.6454 -19.6454 -19.6406 -19.6406 -19.5853 -19.5853 -19.5099 -19.5099 -19.4927 -19.4927 -19.4808 -19.4808 -19.4768 -19.4768 -3.5404 -3.5404 -3.2826 -3.2826 -3.2384 -3.2384 -3.1122 -3.1122 -3.1121 -3.1121 -2.9943 -2.9943 -2.9718 -2.9718 -2.8997 -2.8997 -2.5972 -2.5972 -2.5970 -2.5970 -2.4157 -2.4157 -2.4152 -2.4152 -2.2241 -2.2241 -2.0961 -2.0961 -2.0339 -2.0339 -1.8377 -1.8377 -1.7863 -1.7863 -1.7472 -1.7472 -1.7423 -1.7423 -1.7113 -1.7113 -1.4988 -1.4988 -1.4796 -1.4796 -1.3828 -1.3828 -1.3483 -1.3483 -1.3472 -1.3472 -1.3413 -1.3413 -1.2748 -1.2748 -1.2307 -1.2307 -1.2013 -1.2013 -0.9355 -0.9355 -0.8642 -0.8642 -0.7797 -0.7797 -0.7490 -0.7490 -0.7428 -0.7428 -0.7035 -0.7035 -0.6900 -0.6900 -0.6898 -0.6898 -0.6679 -0.6679 -0.5098 -0.5098 -0.3051 -0.3051 -0.2803 -0.2803 -0.2637 -0.2637 -0.2628 -0.2628 -0.1463 -0.1463 -0.1118 -0.1118 -0.0845 -0.0845 0.0006 0.0006 0.0051 0.0051 3.5553 3.5553 3.5579 3.5579 3.6089 3.6089 3.6663 3.6663 3.8527 3.8527 3.9186 3.9186 3.9213 3.9213 3.9224 3.9224 4.0296 4.0296 4.0305 4.0305 4.3307 4.3307 4.4415 4.4415 5.0155 5.0155 5.0293 5.0293 5.1372 5.1372 5.1378 5.1378 6.2362 6.2362 6.2370 6.2370 6.7874 6.7874 7.0019 7.0019 9.8141 9.8141 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 0.9975 0.9975 0.9969 0.9969 0.9967 0.9967 0.1017 0.1017 0.0953 0.0953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3171 ( 20976 PWs) bands (ev): -69.2247 -69.2247 -69.2237 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-1.1058 -1.1058 -1.0426 -1.0426 -0.7210 -0.7210 -0.6645 -0.6645 -0.6643 -0.6643 -0.5707 -0.5707 -0.5334 -0.5334 -0.4643 -0.4643 -0.3737 -0.3737 -0.3732 -0.3732 -0.3422 -0.3422 -0.3155 -0.3155 -0.3091 -0.3091 -0.2801 -0.2801 -0.2363 -0.2363 -0.2333 -0.2333 -0.1525 -0.1525 -0.0881 -0.0881 -0.0040 -0.0040 0.0016 0.0016 3.6451 3.6451 3.6480 3.6480 3.7264 3.7264 3.7643 3.7643 3.9257 3.9257 3.9734 3.9734 3.9845 3.9845 3.9962 3.9962 4.0624 4.0624 4.0657 4.0657 4.3415 4.3415 4.4375 4.4375 5.5493 5.5493 5.5770 5.5770 5.6836 5.6836 5.6841 5.6841 6.2350 6.2350 6.2357 6.2357 6.8054 6.8054 6.9962 6.9962 10.1466 10.1466 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6343 ( 20968 PWs) bands (ev): -69.2253 -69.2253 -69.2238 -69.2238 -69.2212 -69.2212 -69.2205 -69.2205 -41.4161 -41.4161 -41.4159 -41.4159 -41.4068 -41.4068 -41.4065 -41.4065 -40.5596 -40.5596 -40.5595 -40.5595 -40.5301 -40.5301 -40.5297 -40.5297 -40.0698 -40.0698 -40.0690 -40.0690 -40.0656 -40.0656 -40.0648 -40.0648 -20.5839 -20.5839 -20.5175 -20.5175 -20.3260 -20.3260 -20.3260 -20.3260 -20.1467 -20.1467 -20.1407 -20.1407 -19.7649 -19.7649 -19.7644 -19.7644 -19.6621 -19.6621 -19.6593 -19.6593 -19.6345 -19.6345 -19.5659 -19.5659 -19.5294 -19.5294 -19.5138 -19.5138 -19.4738 -19.4738 -19.4715 -19.4715 -3.9904 -3.9904 -3.9658 -3.9658 -3.8502 -3.8502 -3.8501 -3.8501 -3.4966 -3.4966 -3.2901 -3.2901 -3.1700 -3.1700 -3.1464 -3.1464 -3.1374 -3.1374 -3.1356 -3.1356 -2.8084 -2.8084 -2.5933 -2.5933 -2.5900 -2.5900 -2.5459 -2.5459 -2.4864 -2.4864 -2.4026 -2.4026 -2.4007 -2.4007 -2.1948 -2.1948 -2.1136 -2.1136 -2.0437 -2.0437 -2.0054 -2.0054 -2.0054 -2.0054 -1.5671 -1.5671 -1.5636 -1.5636 -1.5272 -1.5272 -1.5005 -1.5005 -1.4221 -1.4221 -1.1012 -1.1012 -1.0818 -1.0818 -1.0382 -1.0382 -0.9510 -0.9510 -0.6599 -0.6599 -0.4652 -0.4652 -0.4445 -0.4445 -0.4054 -0.4054 -0.4047 -0.4047 -0.2704 -0.2704 -0.1941 -0.1941 -0.1723 -0.1723 -0.1716 -0.1716 -0.1504 -0.1504 -0.0835 -0.0835 -0.0735 -0.0735 -0.0723 -0.0723 -0.0689 -0.0689 0.0279 0.0279 0.0339 0.0339 0.0426 0.0426 3.9311 3.9311 3.9374 3.9374 4.0032 4.0032 4.0115 4.0115 4.0352 4.0352 4.0378 4.0378 4.1704 4.1704 4.2010 4.2010 4.2358 4.2358 4.2388 4.2388 4.3564 4.3564 4.4272 4.4272 6.2328 6.2328 6.2333 6.2333 6.5366 6.5366 6.5944 6.5944 6.7226 6.7226 6.7229 6.7229 6.8465 6.8465 6.9760 6.9760 11.0735 11.0735 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9514 ( 20984 PWs) bands (ev): -69.2261 -69.2261 -69.2243 -69.2243 -69.2207 -69.2207 -69.2200 -69.2200 -41.4171 -41.4171 -41.4170 -41.4170 -41.4080 -41.4080 -41.4077 -41.4077 -40.5594 -40.5594 -40.5593 -40.5593 -40.5302 -40.5302 -40.5300 -40.5300 -40.0805 -40.0805 -40.0797 -40.0797 -40.0764 -40.0764 -40.0755 -40.0755 -20.3920 -20.3920 -20.3465 -20.3465 -20.1923 -20.1923 -20.1695 -20.1695 -20.1612 -20.1612 -20.1609 -20.1609 -19.7576 -19.7576 -19.7574 -19.7574 -19.6834 -19.6834 -19.6823 -19.6823 -19.5955 -19.5955 -19.5573 -19.5573 -19.5490 -19.5490 -19.5319 -19.5319 -19.4694 -19.4694 -19.4686 -19.4686 -4.5113 -4.5113 -4.5048 -4.5048 -4.4534 -4.4534 -4.4533 -4.4533 -3.4346 -3.4346 -3.3484 -3.3484 -3.3115 -3.3115 -3.2621 -3.2621 -3.2093 -3.2093 -3.2082 -3.2082 -2.9189 -2.9189 -2.7845 -2.7845 -2.7804 -2.7804 -2.7780 -2.7780 -2.6122 -2.6122 -2.4973 -2.4973 -2.4622 -2.4622 -2.4619 -2.4619 -2.1969 -2.1969 -2.1967 -2.1967 -2.1135 -2.1135 -2.0895 -2.0895 -1.5686 -1.5686 -1.5674 -1.5674 -1.5354 -1.5354 -1.5205 -1.5205 -1.3156 -1.3156 -1.1683 -1.1683 -1.0287 -1.0287 -1.0147 -1.0147 -0.9884 -0.9884 -0.8838 -0.8838 -0.5566 -0.5566 -0.5466 -0.5466 -0.4548 -0.4548 -0.4546 -0.4546 -0.2617 -0.2617 -0.2369 -0.2369 -0.1032 -0.1032 -0.1020 -0.1020 0.0149 0.0149 0.0174 0.0174 0.0705 0.0705 0.1032 0.1032 0.1219 0.1219 0.1381 0.1381 0.1714 0.1714 0.1726 0.1726 4.0319 4.0319 4.0326 4.0326 4.1963 4.1963 4.1972 4.1972 4.2492 4.2492 4.2504 4.2504 4.3494 4.3494 4.3595 4.3595 4.4115 4.4115 4.4241 4.4241 4.4323 4.4323 4.4446 4.4446 6.2276 6.2276 6.2278 6.2278 6.8947 6.8947 6.9399 6.9399 7.2254 7.2254 7.2521 7.2521 7.4453 7.4453 7.4455 7.4455 12.3865 12.3865 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 0.0871 0.0871 0.0828 0.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 20934 PWs) bands (ev): -69.2245 -69.2245 -69.2235 -69.2235 -69.2213 -69.2213 -69.2206 -69.2206 -41.4142 -41.4142 -41.4141 -41.4141 -41.4047 -41.4047 -41.4045 -41.4045 -40.5600 -40.5600 -40.5599 -40.5599 -40.5299 -40.5299 -40.5298 -40.5298 -40.0501 -40.0501 -40.0493 -40.0493 -40.0458 -40.0458 -40.0450 -40.0450 -20.8314 -20.8314 -20.7982 -20.7982 -20.5912 -20.5912 -20.5912 -20.5912 -20.1360 -20.1360 -20.1232 -20.1232 -19.7750 -19.7750 -19.7737 -19.7737 -19.6885 -19.6885 -19.6594 -19.6594 -19.5994 -19.5994 -19.5858 -19.5858 -19.5495 -19.5495 -19.5303 -19.5303 -19.4494 -19.4494 -19.4487 -19.4487 -3.4721 -3.4721 -3.3395 -3.3395 -3.2518 -3.2518 -3.1948 -3.1948 -3.0276 -3.0276 -2.9568 -2.9568 -2.9545 -2.9545 -2.9185 -2.9185 -2.5969 -2.5969 -2.5968 -2.5968 -2.4926 -2.4926 -2.4526 -2.4526 -2.1618 -2.1618 -2.0860 -2.0860 -2.0090 -2.0090 -1.9714 -1.9714 -1.8213 -1.8213 -1.8068 -1.8068 -1.7184 -1.7184 -1.6603 -1.6603 -1.4535 -1.4535 -1.4469 -1.4469 -1.4056 -1.4056 -1.3711 -1.3711 -1.2994 -1.2994 -1.2753 -1.2753 -1.2562 -1.2562 -1.2478 -1.2478 -1.1457 -1.1457 -0.9794 -0.9794 -0.8516 -0.8516 -0.7681 -0.7681 -0.7612 -0.7612 -0.7541 -0.7541 -0.7227 -0.7227 -0.7183 -0.7183 -0.6149 -0.6149 -0.5866 -0.5866 -0.3785 -0.3785 -0.3740 -0.3740 -0.3410 -0.3410 -0.2769 -0.2769 -0.2686 -0.2686 -0.1857 -0.1857 -0.1623 -0.1623 -0.1560 -0.1560 0.0148 0.0148 0.0274 0.0274 3.5408 3.5408 3.5475 3.5475 3.6366 3.6366 3.6611 3.6611 3.8687 3.8687 3.8999 3.8999 3.9229 3.9229 3.9247 3.9247 4.0235 4.0235 4.0243 4.0243 4.3513 4.3513 4.4093 4.4093 5.0294 5.0294 5.0376 5.0376 5.1344 5.1344 5.1361 5.1361 6.2117 6.2117 6.2136 6.2136 6.8853 6.8853 6.9884 6.9884 10.1879 10.1879 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 0.9999 0.9999 0.9994 0.9994 0.9965 0.9965 0.9960 0.9960 0.1502 0.1502 0.1427 0.1427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3171 ( 20965 PWs) bands (ev): -69.2250 -69.2250 -69.2243 -69.2243 -69.2215 -69.2215 -69.2209 -69.2209 -41.4148 -41.4148 -41.4147 -41.4147 -41.4053 -41.4053 -41.4052 -41.4052 -40.5599 -40.5599 -40.5598 -40.5598 -40.5300 -40.5300 -40.5299 -40.5299 -40.0563 -40.0563 -40.0555 -40.0555 -40.0521 -40.0521 -40.0513 -40.0513 -20.7542 -20.7542 -20.7206 -20.7206 -20.5124 -20.5124 -20.5123 -20.5123 -20.1354 -20.1354 -20.1270 -20.1270 -19.7720 -19.7720 -19.7708 -19.7708 -19.6836 -19.6836 -19.6608 -19.6608 -19.5987 -19.5987 -19.5811 -19.5811 -19.5469 -19.5469 -19.5314 -19.5314 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5.6770 5.6770 5.6800 5.6800 6.2083 6.2083 6.2121 6.2121 6.8941 6.8941 6.9855 6.9855 10.4961 10.4961 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 0.9845 0.9845 0.8964 0.8964 0.6186 0.6186 0.5329 0.5329 0.0310 0.0310 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6343 ( 21001 PWs) bands (ev): -69.2263 -69.2263 -69.2244 -69.2244 -69.2217 -69.2217 -69.2209 -69.2209 -41.4162 -41.4162 -41.4160 -41.4160 -41.4068 -41.4068 -41.4065 -41.4065 -40.5597 -40.5597 -40.5596 -40.5596 -40.5302 -40.5302 -40.5299 -40.5299 -40.0699 -40.0699 -40.0691 -40.0691 -40.0658 -40.0658 -40.0649 -40.0649 -20.5675 -20.5675 -20.5343 -20.5343 -20.3258 -20.3258 -20.3257 -20.3257 -20.1446 -20.1446 -20.1416 -20.1416 -19.7652 -19.7652 -19.7644 -19.7644 -19.6792 -19.6792 -19.6697 -19.6697 -19.5951 -19.5951 -19.5665 -19.5665 -19.5444 -19.5444 -19.5326 -19.5326 -19.4622 -19.4622 -19.4615 -19.4615 -3.9845 -3.9845 -3.9721 -3.9721 -3.8508 -3.8508 -3.8505 -3.8505 -3.4308 -3.4308 -3.3217 -3.3217 -3.1898 -3.1898 -3.1647 -3.1647 -3.0480 -3.0480 -3.0438 -3.0438 -2.8276 -2.8276 -2.6895 -2.6895 -2.6695 -2.6695 -2.6581 -2.6581 -2.5412 -2.5412 -2.4611 -2.4611 -2.3128 -2.3128 -2.2152 -2.2152 -2.0267 -2.0267 -2.0138 -2.0138 -1.9553 -1.9553 -1.9260 -1.9260 -1.7232 -1.7232 -1.7066 -1.7066 -1.4329 -1.4329 -1.4259 -1.4259 -1.3119 -1.3119 -1.1672 -1.1672 -1.0727 -1.0727 -1.0451 -1.0451 -0.8676 -0.8676 -0.7950 -0.7950 -0.4561 -0.4561 -0.4467 -0.4467 -0.3931 -0.3931 -0.3776 -0.3776 -0.2299 -0.2299 -0.2151 -0.2151 -0.1936 -0.1936 -0.1893 -0.1893 -0.1164 -0.1164 -0.1100 -0.1100 -0.0801 -0.0801 -0.0535 -0.0535 -0.0473 -0.0473 -0.0080 -0.0080 0.0554 0.0554 0.0588 0.0588 3.9199 3.9199 3.9264 3.9264 3.9975 3.9975 4.0140 4.0140 4.0452 4.0452 4.0611 4.0611 4.1843 4.1843 4.1943 4.1943 4.2102 4.2102 4.2172 4.2172 4.3784 4.3784 4.4089 4.4089 6.1993 6.1993 6.2021 6.2021 6.5642 6.5642 6.5891 6.5891 6.7124 6.7124 6.7156 6.7156 6.9146 6.9146 6.9767 6.9767 11.3646 11.3646 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 0.9972 0.9972 0.9955 0.9955 0.5447 0.5447 0.2626 0.2626 0.0346 0.0346 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.9514 ( 20968 PWs) bands (ev): -69.2251 -69.2251 -69.2243 -69.2243 -69.2208 -69.2208 -69.2198 -69.2198 -41.4171 -41.4171 -41.4170 -41.4170 -41.4078 -41.4078 -41.4076 -41.4076 -40.5594 -40.5594 -40.5592 -40.5592 -40.5300 -40.5300 -40.5299 -40.5299 -40.0805 -40.0805 -40.0797 -40.0797 -40.0764 -40.0764 -40.0756 -40.0756 -20.3803 -20.3803 -20.3575 -20.3575 -20.1873 -20.1873 -20.1763 -20.1763 -20.1605 -20.1605 -20.1589 -20.1589 -19.7596 -19.7596 -19.7592 -19.7592 -19.6902 -19.6902 -19.6883 -19.6883 -19.5800 -19.5800 -19.5623 -19.5623 -19.5408 -19.5408 -19.5318 -19.5318 -19.4714 -19.4714 -19.4706 -19.4706 -4.5095 -4.5095 -4.5062 -4.5062 -4.4535 -4.4535 -4.4533 -4.4533 -3.3838 -3.3838 -3.3377 -3.3377 -3.2451 -3.2451 -3.1847 -3.1847 -3.1326 -3.1326 -3.1267 -3.1267 -3.0498 -3.0498 -2.9328 -2.9328 -2.8839 -2.8839 -2.8770 -2.8770 -2.6955 -2.6955 -2.6396 -2.6396 -2.3592 -2.3592 -2.3412 -2.3412 -2.1970 -2.1970 -2.1896 -2.1896 -1.9941 -1.9941 -1.9723 -1.9723 -1.6570 -1.6570 -1.6474 -1.6474 -1.5120 -1.5120 -1.5090 -1.5090 -1.2531 -1.2531 -1.2138 -1.2138 -1.1761 -1.1761 -1.1603 -1.1603 -0.9021 -0.9021 -0.8769 -0.8769 -0.4603 -0.4603 -0.4546 -0.4546 -0.4399 -0.4399 -0.4312 -0.4312 -0.1863 -0.1863 -0.1671 -0.1671 -0.0937 -0.0937 -0.0926 -0.0926 -0.0800 -0.0800 -0.0458 -0.0458 0.0535 0.0535 0.0665 0.0665 0.1213 0.1213 0.1337 0.1337 0.1839 0.1839 0.1922 0.1922 4.0399 4.0399 4.0436 4.0436 4.1845 4.1845 4.1934 4.1934 4.2537 4.2537 4.2578 4.2578 4.3485 4.3485 4.3746 4.3746 4.4037 4.4037 4.4122 4.4122 4.4323 4.4323 4.4493 4.4493 6.1908 6.1908 6.1937 6.1937 6.9353 6.9353 6.9573 6.9573 7.2459 7.2459 7.2583 7.2583 7.4359 7.4359 7.4394 7.4394 12.6194 12.6194 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 0.0503 0.0503 0.0386 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 20940 PWs) bands (ev): -69.2250 -69.2250 -69.2236 -69.2236 -69.2213 -69.2213 -69.2204 -69.2204 -41.4142 -41.4142 -41.4141 -41.4141 -41.4047 -41.4047 -41.4045 -41.4045 -40.5599 -40.5599 -40.5599 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-0.6259 -0.6259 -0.3909 -0.3909 -0.3520 -0.3520 -0.3459 -0.3459 -0.2847 -0.2847 -0.2815 -0.2815 -0.2396 -0.2396 -0.1446 -0.1446 -0.1034 -0.1034 -0.0278 -0.0278 0.0140 0.0140 3.5383 3.5383 3.5466 3.5466 3.6399 3.6399 3.6532 3.6532 3.8785 3.8785 3.8984 3.8984 3.9176 3.9176 3.9239 3.9239 4.0247 4.0247 4.0299 4.0299 4.3497 4.3497 4.3804 4.3804 5.0402 5.0402 5.0454 5.0454 5.1318 5.1318 5.1329 5.1329 6.1875 6.1875 6.1895 6.1895 6.9556 6.9556 7.0049 7.0049 10.5275 10.5275 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 0.9999 0.9999 0.9994 0.9994 0.9976 0.9976 0.9963 0.9963 0.1395 0.1395 0.0991 0.0991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.3171 ( 20935 PWs) bands (ev): -69.2242 -69.2242 -69.2238 -69.2238 -69.2213 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-1.0171 -1.0171 -0.7387 -0.7387 -0.7070 -0.7070 -0.6013 -0.6013 -0.5807 -0.5807 -0.4744 -0.4744 -0.4565 -0.4565 -0.4263 -0.4263 -0.3919 -0.3919 -0.3590 -0.3590 -0.3406 -0.3406 -0.3194 -0.3194 -0.3094 -0.3094 -0.2571 -0.2571 -0.2312 -0.2312 -0.1276 -0.1276 -0.1070 -0.1070 -0.0122 -0.0122 0.0103 0.0103 3.6370 3.6370 3.6406 3.6406 3.7524 3.7524 3.7628 3.7628 3.9545 3.9545 3.9689 3.9689 3.9942 3.9942 4.0028 4.0028 4.0411 4.0411 4.0507 4.0507 4.3596 4.3596 4.3856 4.3856 5.5808 5.5808 5.5924 5.5924 5.6726 5.6726 5.6760 5.6760 6.1848 6.1848 6.1863 6.1863 6.9604 6.9604 7.0039 7.0039 10.8157 10.8157 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6343 ( 20989 PWs) bands (ev): -69.2254 -69.2254 -69.2246 -69.2246 -69.2215 -69.2215 -69.2210 -69.2210 -41.4162 -41.4162 -41.4160 -41.4160 -41.4067 -41.4067 -41.4066 -41.4066 -40.5597 -40.5597 -40.5596 -40.5596 -40.5300 -40.5300 -40.5299 -40.5299 -40.0698 -40.0698 -40.0690 -40.0690 -40.0657 -40.0657 -40.0649 -40.0649 -20.5580 -20.5580 -20.5413 -20.5413 -20.3268 -20.3268 -20.3262 -20.3262 -20.1435 -20.1435 -20.1421 -20.1421 -19.7658 -19.7658 -19.7654 -19.7654 -19.6914 -19.6914 -19.6821 -19.6821 -19.5779 -19.5779 -19.5566 -19.5566 -19.5451 -19.5451 -19.5291 -19.5291 -19.4673 -19.4673 -19.4616 -19.4616 -3.9810 -3.9810 -3.9749 -3.9749 -3.8512 -3.8512 -3.8510 -3.8510 -3.3789 -3.3789 -3.3198 -3.3198 -3.1662 -3.1662 -3.1333 -3.1333 -3.1170 -3.1170 -3.0329 -3.0329 -2.7901 -2.7901 -2.7287 -2.7287 -2.6502 -2.6502 -2.6394 -2.6394 -2.5167 -2.5167 -2.5094 -2.5094 -2.3758 -2.3758 -2.2941 -2.2941 -2.0419 -2.0419 -2.0302 -2.0302 -1.9843 -1.9843 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5.6729 5.6729 5.6757 5.6757 6.1848 6.1848 6.1864 6.1864 6.9604 6.9604 7.0039 7.0039 10.8157 10.8157 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 0.9656 0.9656 0.9071 0.9071 0.6033 0.6033 0.4478 0.4478 0.0463 0.0463 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3333-0.6343 ( 20989 PWs) bands (ev): -69.2253 -69.2253 -69.2247 -69.2247 -69.2216 -69.2216 -69.2208 -69.2208 -41.4161 -41.4161 -41.4160 -41.4160 -41.4067 -41.4067 -41.4066 -41.4066 -40.5597 -40.5597 -40.5596 -40.5596 -40.5301 -40.5301 -40.5299 -40.5299 -40.0698 -40.0698 -40.0690 -40.0690 -40.0657 -40.0657 -40.0649 -40.0649 -20.5580 -20.5580 -20.5413 -20.5413 -20.3268 -20.3268 -20.3262 -20.3262 -20.1435 -20.1435 -20.1421 -20.1421 -19.7658 -19.7658 -19.7654 -19.7654 -19.6914 -19.6914 -19.6822 -19.6822 -19.5779 -19.5779 -19.5566 -19.5566 -19.5451 -19.5451 -19.5291 -19.5291 -19.4673 -19.4673 -19.4616 -19.4616 -3.9810 -3.9810 -3.9749 -3.9749 -3.8512 -3.8512 -3.8510 -3.8510 -3.3789 -3.3789 -3.3198 -3.3198 -3.1662 -3.1662 -3.1333 -3.1333 -3.1170 -3.1170 -3.0329 -3.0329 -2.7901 -2.7901 -2.7286 -2.7286 -2.6503 -2.6503 -2.6394 -2.6394 -2.5167 -2.5167 -2.5094 -2.5094 -2.3758 -2.3758 -2.2941 -2.2941 -2.0418 -2.0418 -2.0301 -2.0301 -1.9843 -1.9843 -1.9379 -1.9379 -1.7049 -1.7049 -1.6451 -1.6451 -1.4510 -1.4510 -1.4052 -1.4052 -1.2677 -1.2677 -1.1394 -1.1394 -1.0878 -1.0878 -1.0701 -1.0701 -0.8550 -0.8550 -0.7432 -0.7432 -0.4872 -0.4872 -0.4338 -0.4338 -0.3792 -0.3792 -0.3690 -0.3690 -0.2228 -0.2228 -0.2053 -0.2053 -0.1922 -0.1922 -0.1818 -0.1818 -0.1687 -0.1687 -0.1075 -0.1075 -0.0960 -0.0960 -0.0823 -0.0823 -0.0510 -0.0510 -0.0249 -0.0249 0.0874 0.0874 0.0914 0.0914 3.9229 3.9229 3.9283 3.9283 4.0058 4.0058 4.0241 4.0241 4.0436 4.0436 4.0609 4.0609 4.1855 4.1855 4.1909 4.1909 4.2056 4.2056 4.2135 4.2135 4.3768 4.3768 4.3969 4.3969 6.1703 6.1703 6.1720 6.1720 6.5829 6.5829 6.5982 6.5982 6.7061 6.7061 6.7076 6.7076 6.9652 6.9652 6.9960 6.9960 11.6339 11.6339 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 0.9965 0.9965 0.9949 0.9949 0.3928 0.3928 0.1450 0.1450 0.0387 0.0387 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3333-0.9514 ( 20996 PWs) bands (ev): -69.2258 -69.2258 -69.2248 -69.2248 -69.2209 -69.2209 -69.2206 -69.2206 -41.4172 -41.4172 -41.4171 -41.4171 -41.4078 -41.4078 -41.4077 -41.4077 -40.5594 -40.5594 -40.5593 -40.5593 -40.5301 -40.5301 -40.5300 -40.5300 -40.0806 -40.0806 -40.0798 -40.0798 -40.0765 -40.0765 -40.0757 -40.0757 -20.3734 -20.3734 -20.3619 -20.3619 -20.1841 -20.1841 -20.1783 -20.1783 -20.1614 -20.1614 -20.1596 -20.1596 -19.7611 -19.7611 -19.7610 -19.7610 -19.6972 -19.6972 -19.6955 -19.6955 -19.5687 -19.5687 -19.5595 -19.5595 -19.5348 -19.5348 -19.5288 -19.5288 -19.4755 -19.4755 -19.4741 -19.4741 -4.5087 -4.5087 -4.5070 -4.5070 -4.4536 -4.4536 -4.4534 -4.4534 -3.3382 -3.3382 -3.3105 -3.3105 -3.2368 -3.2368 -3.1652 -3.1652 -3.1386 -3.1386 -3.0910 -3.0910 -3.0279 -3.0279 -2.9991 -2.9991 -2.8681 -2.8681 -2.8468 -2.8468 -2.6845 -2.6845 -2.6129 -2.6129 -2.5107 -2.5107 -2.3988 -2.3988 -2.2801 -2.2801 -2.1952 -2.1952 -2.0209 -2.0209 -1.9516 -1.9516 -1.7028 -1.7028 -1.6912 -1.6912 -1.4840 -1.4840 -1.4713 -1.4713 -1.2875 -1.2875 -1.1991 -1.1991 -1.0761 -1.0761 -1.0601 -1.0601 -0.9612 -0.9612 -0.8257 -0.8257 -0.5016 -0.5016 -0.4277 -0.4277 -0.4113 -0.4113 -0.3921 -0.3921 -0.2148 -0.2148 -0.1947 -0.1947 -0.1789 -0.1789 -0.1122 -0.1122 -0.0110 -0.0110 -0.0012 -0.0012 0.0610 0.0610 0.0891 0.0891 0.1045 0.1045 0.1183 0.1183 0.1768 0.1768 0.1891 0.1891 4.0439 4.0439 4.0481 4.0481 4.1819 4.1819 4.1900 4.1900 4.2535 4.2535 4.2568 4.2568 4.3407 4.3407 4.3727 4.3727 4.4032 4.4032 4.4059 4.4059 4.4239 4.4239 4.4483 4.4483 6.1602 6.1602 6.1612 6.1612 6.9731 6.9731 6.9844 6.9844 7.2590 7.2590 7.2644 7.2644 7.4274 7.4274 7.4288 7.4288 12.8351 12.8351 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 0.0380 0.0380 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9999 ev ! total energy = -1465.27244671 Ry Harris-Foulkes estimate = -1465.27244671 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1074.76300517 Ry hartree contribution = 601.78872111 Ry xc contribution = -231.61217130 Ry ewald contribution = -760.68354264 Ry smearing contrib. (-TS) = -0.00244871 Ry convergence has been achieved in 23 iterations Writing output data file CrF4.save init_run : 6.58s CPU 6.89s WALL ( 1 calls) electrons : 402.98s CPU 406.96s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 6.45s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 342.77s CPU 346.12s WALL ( 23 calls) sum_band : 58.75s CPU 59.35s WALL ( 23 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 24 calls) v_h : 0.02s CPU 0.02s WALL ( 24 calls) v_xc : 0.18s CPU 0.18s WALL ( 24 calls) newd : 1.11s CPU 1.12s WALL ( 24 calls) mix_rho : 0.16s CPU 0.16s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.73s WALL ( 752 calls) cegterg : 330.32s CPU 333.52s WALL ( 368 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.00s WALL ( 368 calls) addusdens : 0.14s CPU 0.15s WALL ( 23 calls) Called by *egterg: h_psi : 241.06s CPU 244.01s WALL ( 920 calls) s_psi : 13.46s CPU 13.29s WALL ( 920 calls) g_psi : 0.32s CPU 0.32s WALL ( 536 calls) cdiaghg : 39.22s CPU 39.34s WALL ( 904 calls) cegterg:over : 14.79s CPU 14.80s WALL ( 536 calls) cegterg:upda : 8.97s CPU 8.95s WALL ( 536 calls) cegterg:last : 6.04s CPU 6.02s WALL ( 368 calls) cdiaghg:chol : 1.96s CPU 1.90s WALL ( 904 calls) cdiaghg:inve : 1.42s CPU 1.48s WALL ( 904 calls) cdiaghg:para : 3.02s CPU 3.02s WALL ( 1808 calls) Called by h_psi: h_psi:vloc : 205.21s CPU 208.03s WALL ( 920 calls) h_psi:vnl : 34.92s CPU 35.04s WALL ( 920 calls) add_vuspsi : 16.02s CPU 16.10s WALL ( 920 calls) General routines calbec : 27.33s CPU 27.33s WALL ( 1288 calls) fft : 0.32s CPU 0.31s WALL ( 452 calls) fftw : 243.40s CPU 246.54s WALL ( 791588 calls) Parallel routines fft_scatter : 130.78s CPU 132.13s WALL ( 792040 calls) PWSCF : 7m 1.70s CPU 7m 8.41s WALL This run was terminated on: 12:21:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=