Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 167 167 45 10668 10668 1504 Max 168 168 46 10672 10672 1507 Sum 6013 6013 1635 384097 384097 54187 bravais-lattice index = 14 lattice parameter (alat) = 17.7496 a.u. unit-cell volume = 3972.1612 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 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)= 17.749638 celldm(2)= 1.000000 celldm(3)= 1.253313 celldm(4)= 0.595537 celldm(5)= 0.595537 celldm(6)= 0.663278 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.663278 0.748374 0.000000 ) a(3) = ( 0.746394 0.335832 0.949161 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.886292 -0.472785 ) b(2) = ( 0.000000 1.336231 -0.472785 ) b(3) = ( 0.000000 0.000000 1.053562 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 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 0.3511873), wk = 0.0416667 k( 3) = ( 0.0000000 0.3340578 -0.1181962), wk = 0.0416667 k( 4) = ( 0.0000000 0.3340578 0.2329911), wk = 0.0416667 k( 5) = ( 0.0000000 0.3340578 -0.4693834), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6681156 0.2363923), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6681156 0.5875796), wk = 0.0416667 k( 8) = ( 0.2500000 -0.2215730 -0.1181962), wk = 0.0416667 k( 9) = ( 0.2500000 -0.2215730 0.2329911), wk = 0.0416667 k( 10) = ( 0.2500000 -0.2215730 -0.4693834), wk = 0.0416667 k( 11) = ( 0.2500000 0.1124848 -0.2363923), wk = 0.0416667 k( 12) = ( 0.2500000 0.1124848 0.1147949), wk = 0.0416667 k( 13) = ( 0.2500000 0.1124848 -0.5875796), wk = 0.0416667 k( 14) = ( 0.2500000 -0.8896886 0.1181962), wk = 0.0416667 k( 15) = ( 0.2500000 -0.8896886 0.4693834), wk = 0.0416667 k( 16) = ( 0.2500000 -0.8896886 -0.2329911), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5556308 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5556308 0.3511873), wk = 0.0416667 k( 19) = ( 0.2500000 -0.5556308 -0.3511873), wk = 0.0416667 k( 20) = ( -0.5000000 0.4431460 0.2363923), wk = 0.0208333 k( 21) = ( -0.5000000 0.4431460 0.5875796), wk = 0.0416667 k( 22) = ( -0.5000000 0.7772038 0.1181962), wk = 0.0416667 k( 23) = ( -0.5000000 0.7772038 0.4693834), wk = 0.0416667 k( 24) = ( -0.5000000 0.7772038 -0.2329911), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2249695 0.4727847), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2249695 0.8239720), wk = 0.0416667 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 = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 384097 G-vectors FFT dimensions: ( 108, 108, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.32 Mb ( 2694, 178) NL pseudopotentials 15.37 Mb ( 1347, 748) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.08 Mb ( 10670) G-vector shells 0.08 Mb ( 10099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.27 Mb ( 2694, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 4.06 Mb ( 748, 2, 178) Arrays for rho mixing 5.70 Mb ( 46656, 8) Initial potential from superposition of free atoms starting charge 147.76696, renormalised to 148.00000 Starting wfc are 160 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 38.4 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.0 total cpu time spent up to now is 350.0 secs total energy = -806.69484798 Ry Harris-Foulkes estimate = -806.95391608 Ry estimated scf accuracy < 0.54886139 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 474.5 secs total energy = -806.74946270 Ry Harris-Foulkes estimate = -806.87576752 Ry estimated scf accuracy < 0.40303905 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 571.6 secs total energy = -806.81328436 Ry Harris-Foulkes estimate = -806.84712158 Ry estimated scf accuracy < 0.13504698 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 2.8 total cpu time spent up to now is 670.9 secs total energy = -806.82071300 Ry Harris-Foulkes estimate = -806.82669109 Ry estimated scf accuracy < 0.04543673 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 5.5 total cpu time spent up to now is 778.7 secs total energy = -806.82286435 Ry Harris-Foulkes estimate = -806.82464705 Ry estimated scf accuracy < 0.01029041 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.95E-06, avg # of iterations = 8.6 total cpu time spent up to now is 899.9 secs total energy = -806.82379292 Ry Harris-Foulkes estimate = -806.82443752 Ry estimated scf accuracy < 0.00581085 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1000.6 secs total energy = -806.82392261 Ry Harris-Foulkes estimate = -806.82425706 Ry estimated scf accuracy < 0.00197852 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.9 total cpu time spent up to now is 1101.6 secs total energy = -806.82404946 Ry Harris-Foulkes estimate = -806.82414893 Ry estimated scf accuracy < 0.00084108 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 2.9 total cpu time spent up to now is 1201.6 secs total energy = -806.82409080 Ry Harris-Foulkes estimate = -806.82411485 Ry estimated scf accuracy < 0.00011060 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-08, avg # of iterations = 2.3 total cpu time spent up to now is 1300.2 secs total energy = -806.82409169 Ry Harris-Foulkes estimate = -806.82411446 Ry estimated scf accuracy < 0.00020297 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1398.7 secs total energy = -806.82410239 Ry Harris-Foulkes estimate = -806.82410346 Ry estimated scf accuracy < 0.00001004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1500.7 secs total energy = -806.82410300 Ry Harris-Foulkes estimate = -806.82410317 Ry estimated scf accuracy < 0.00000109 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 2.7 total cpu time spent up to now is 1600.4 secs total energy = -806.82410305 Ry Harris-Foulkes estimate = -806.82410320 Ry estimated scf accuracy < 0.00000133 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1695.4 secs total energy = -806.82410310 Ry Harris-Foulkes estimate = -806.82410314 Ry estimated scf accuracy < 0.00000029 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1792.5 secs total energy = -806.82410312 Ry Harris-Foulkes estimate = -806.82410312 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1898.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48011 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.4123 -13.4123 -13.1414 -13.1414 -13.1309 -13.1309 -13.0450 -13.0450 -12.8927 -12.8927 -12.7321 -12.7321 -12.7309 -12.7309 -12.7234 -12.7234 -12.6935 -12.6935 -12.6619 -12.6619 -12.5959 -12.5959 -12.5943 -12.5943 -11.9796 -11.9796 -11.9755 -11.9755 -11.9729 -11.9729 -11.9355 -11.9355 -3.8699 -3.8699 -3.6822 -3.6822 -3.6061 -3.6061 -3.4668 -3.4668 -2.6548 -2.6548 -2.3738 -2.3738 -2.2501 -2.2501 -2.1504 -2.1504 -2.0920 -2.0920 -2.0223 -2.0223 -1.9978 -1.9978 -1.9789 -1.9789 -1.7915 -1.7915 -1.7374 -1.7374 -1.6738 -1.6738 -1.5706 -1.5706 -1.4681 -1.4681 -1.3116 -1.3116 -1.2472 -1.2472 -1.1564 -1.1564 -1.1381 -1.1381 -1.0835 -1.0835 -0.8787 -0.8787 -0.8724 -0.8724 -0.7669 -0.7669 -0.7056 -0.7056 -0.6321 -0.6321 -0.6216 -0.6216 -0.5191 -0.5191 -0.4279 -0.4279 -0.3987 -0.3987 -0.3380 -0.3380 -0.2995 -0.2995 -0.1087 -0.1087 -0.0808 -0.0808 -0.0404 -0.0404 -0.0143 -0.0143 0.0463 0.0463 0.1018 0.1018 0.1223 0.1223 0.3610 0.3610 0.4512 0.4512 0.5024 0.5024 0.5048 0.5048 0.5484 0.5484 0.6207 0.6207 0.6477 0.6477 0.6879 0.6879 4.5959 4.5959 4.6294 4.6294 4.6726 4.6726 4.6987 4.6987 4.7426 4.7426 4.7945 4.7945 5.8198 5.8198 5.8412 5.8412 5.8515 5.8515 5.9824 5.9824 6.2565 6.2565 7.5377 7.5377 7.6681 7.6681 7.6743 7.6743 7.8391 7.8391 8.1014 8.1014 8.2239 8.2239 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 0.9970 0.9970 0.9661 0.9661 0.5425 0.5425 0.1488 0.1488 0.0069 0.0069 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3512 ( 48005 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3634 -13.3634 -13.2425 -13.2425 -13.0995 -13.0995 -13.0642 -13.0642 -12.8319 -12.8319 -12.7551 -12.7551 -12.7268 -12.7268 -12.7257 -12.7257 -12.6845 -12.6845 -12.6687 -12.6687 -12.5983 -12.5983 -12.5974 -12.5974 -11.9793 -11.9793 -11.9793 -11.9793 -11.9585 -11.9585 -11.9418 -11.9418 -3.8244 -3.8244 -3.7034 -3.7034 -3.6192 -3.6192 -3.5012 -3.5012 -2.6221 -2.6221 -2.5046 -2.5046 -2.2489 -2.2489 -2.2130 -2.2130 -2.0327 -2.0327 -1.9972 -1.9972 -1.9803 -1.9803 -1.9027 -1.9027 -1.8509 -1.8509 -1.7257 -1.7257 -1.6677 -1.6677 -1.6023 -1.6023 -1.4512 -1.4512 -1.3401 -1.3401 -1.1810 -1.1810 -1.1442 -1.1442 -1.0869 -1.0869 -0.9129 -0.9129 -0.8564 -0.8564 -0.8138 -0.8138 -0.7899 -0.7899 -0.7549 -0.7549 -0.7192 -0.7192 -0.5761 -0.5761 -0.5190 -0.5190 -0.4911 -0.4911 -0.3922 -0.3922 -0.3342 -0.3342 -0.2805 -0.2805 -0.2540 -0.2540 -0.0651 -0.0651 -0.0541 -0.0541 0.0146 0.0146 0.0388 0.0388 0.1057 0.1057 0.1284 0.1284 0.4089 0.4089 0.4467 0.4467 0.4755 0.4755 0.5112 0.5112 0.5468 0.5468 0.5767 0.5767 0.6326 0.6326 0.6609 0.6609 4.6297 4.6297 4.6605 4.6605 4.6682 4.6682 4.7144 4.7144 4.7361 4.7361 4.7524 4.7524 5.8211 5.8211 5.8298 5.8298 5.8794 5.8794 5.9449 5.9449 6.6464 6.6464 7.3551 7.3551 7.4837 7.4837 7.4910 7.4910 7.9115 7.9115 8.0269 8.0269 8.1133 8.1135 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 0.9652 0.9652 0.7433 0.7433 0.6209 0.6209 0.0521 0.0521 0.0111 0.0111 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3341-0.1182 ( 48000 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3797 -13.3797 -13.1502 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0.6705 0.6705 4.6146 4.6146 4.6263 4.6263 4.6918 4.6918 4.7259 4.7259 4.7622 4.7622 4.7961 4.7961 5.7707 5.7707 5.8071 5.8071 5.8884 5.8884 5.9918 5.9918 6.6382 6.6382 7.6498 7.6498 7.6808 7.6808 7.7385 7.7385 8.0550 8.0550 8.1312 8.1312 8.2009 8.2009 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 0.9883 0.9883 0.9728 0.9728 0.2247 0.2247 0.0231 0.0231 0.0016 0.0016 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 k = 0.0000 0.3341 0.2330 ( 47982 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3525 -13.3525 -13.2213 -13.2213 -13.1095 -13.1095 -13.0783 -13.0783 -12.8238 -12.8238 -12.7556 -12.7556 -12.7434 -12.7434 -12.7324 -12.7324 -12.6831 -12.6831 -12.6682 -12.6682 -12.5999 -12.5999 -12.5937 -12.5937 -11.9823 -11.9823 -11.9742 -11.9742 -11.9663 -11.9663 -11.9387 -11.9387 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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 0.8970 0.8970 0.7269 0.7269 0.3220 0.3220 0.0209 0.0209 0.0081 0.0081 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3341-0.4694 ( 47975 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3227 -13.3227 -13.2483 -13.2483 -13.1126 -13.1126 -13.0883 -13.0883 -12.8329 -12.8329 -12.7461 -12.7461 -12.7387 -12.7387 -12.7226 -12.7226 -12.6789 -12.6789 -12.6760 -12.6760 -12.6032 -12.6032 -12.5932 -12.5932 -11.9835 -11.9835 -11.9750 -11.9750 -11.9535 -11.9535 -11.9467 -11.9467 -3.7906 -3.7906 -3.6715 -3.6715 -3.5904 -3.5904 -3.5308 -3.5308 -2.5245 -2.5245 -2.5090 -2.5090 -2.2575 -2.2575 -2.2086 -2.2086 -2.0531 -2.0531 -1.9750 -1.9750 -1.9344 -1.9344 -1.8731 -1.8731 -1.8526 -1.8526 -1.7468 -1.7468 -1.6865 -1.6865 -1.5514 -1.5514 -1.4311 -1.4311 -1.3611 -1.3611 -1.1812 -1.1812 -1.1550 -1.1550 -1.0835 -1.0835 -0.9234 -0.9234 -0.8907 -0.8907 -0.8362 -0.8362 -0.7416 -0.7416 -0.7060 -0.7060 -0.6655 -0.6655 -0.6060 -0.6060 -0.5637 -0.5637 -0.5165 -0.5165 -0.4593 -0.4593 -0.3713 -0.3713 -0.3320 -0.3320 -0.2816 -0.2816 -0.1727 -0.1727 -0.1188 -0.1188 -0.0928 -0.0928 -0.0303 -0.0303 0.1227 0.1227 0.1621 0.1621 0.4278 0.4278 0.4439 0.4439 0.4901 0.4901 0.5173 0.5173 0.5472 0.5472 0.5663 0.5663 0.6240 0.6240 0.6531 0.6531 4.6429 4.6429 4.6698 4.6698 4.6861 4.6861 4.7249 4.7249 4.7433 4.7433 4.7658 4.7658 5.7703 5.7703 5.7933 5.7933 5.9373 5.9373 5.9444 5.9444 7.0569 7.0569 7.3880 7.3880 7.5609 7.5609 7.6188 7.6188 7.9765 7.9765 8.0430 8.0431 8.1412 8.1412 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 0.9134 0.9134 0.5926 0.5926 0.3054 0.3054 0.0249 0.0249 0.0065 0.0065 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6681 0.2364 ( 48054 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3366 -13.3366 -13.1750 -13.1750 -13.1322 -13.1322 -13.0932 -13.0932 -12.8907 -12.8907 -12.7617 -12.7617 -12.7300 -12.7300 -12.6953 -12.6953 -12.6809 -12.6809 -12.6781 -12.6781 -12.6030 -12.6030 -12.5899 -12.5899 -11.9878 -11.9878 -11.9717 -11.9717 -11.9637 -11.9637 -11.9386 -11.9386 -3.7404 -3.7404 -3.6600 -3.6600 -3.5617 -3.5617 -3.5489 -3.5489 -2.4637 -2.4637 -2.3901 -2.3901 -2.2477 -2.2477 -2.2041 -2.2041 -2.0528 -2.0528 -2.0348 -2.0348 -1.8996 -1.8996 -1.8876 -1.8876 -1.8184 -1.8184 -1.7942 -1.7942 -1.6566 -1.6566 -1.5423 -1.5423 -1.3994 -1.3994 -1.3861 -1.3861 -1.2612 -1.2612 -1.1611 -1.1611 -1.0657 -1.0657 -0.9404 -0.9404 -0.8836 -0.8836 -0.8747 -0.8747 -0.7464 -0.7464 -0.6923 -0.6923 -0.6804 -0.6804 -0.6345 -0.6345 -0.5722 -0.5722 -0.5243 -0.5243 -0.5205 -0.5205 -0.3855 -0.3855 -0.3675 -0.3675 -0.3141 -0.3141 -0.2197 -0.2197 -0.1624 -0.1624 -0.0667 -0.0667 -0.0640 -0.0640 0.0867 0.0867 0.1056 0.1056 0.4014 0.4014 0.4228 0.4228 0.4996 0.4996 0.5269 0.5269 0.5630 0.5630 0.5851 0.5851 0.6262 0.6262 0.6481 0.6481 4.6200 4.6200 4.6355 4.6355 4.7013 4.7013 4.7472 4.7472 4.7911 4.7911 4.7966 4.7966 5.7249 5.7249 5.7688 5.7688 5.9303 5.9303 5.9943 5.9943 7.3015 7.3015 7.4370 7.4370 7.7292 7.7292 7.7967 7.7967 8.0847 8.0847 8.1266 8.1267 8.2327 8.2328 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 0.9827 0.9827 0.9479 0.9479 0.1260 0.1260 0.0049 0.0049 0.0002 0.0002 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 k = 0.0000-0.6681 0.5876 ( 47998 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3075 -13.3075 -13.2281 -13.2281 -13.1245 -13.1245 -13.1032 -13.1032 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4.7001 4.7378 4.7378 4.7605 4.7605 4.7736 4.7736 5.7386 5.7386 5.7595 5.7595 5.9424 5.9424 5.9696 5.9696 7.3315 7.3315 7.4894 7.4894 7.6201 7.6201 7.7407 7.7407 8.1096 8.1096 8.1742 8.1743 8.3419 8.3420 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 0.8701 0.8701 0.5160 0.5160 0.1361 0.1361 0.0098 0.0098 0.0019 0.0019 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 k = 0.2500-0.2216-0.1182 ( 48000 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3797 -13.3797 -13.1502 -13.1502 -13.1371 -13.1371 -13.0664 -13.0664 -12.8902 -12.8902 -12.7507 -12.7507 -12.7316 -12.7316 -12.7080 -12.7080 -12.6849 -12.6849 -12.6710 -12.6710 -12.5985 -12.5985 -12.5924 -12.5924 -11.9816 -11.9816 -11.9770 -11.9770 -11.9682 -11.9682 -11.9358 -11.9358 -3.8178 -3.8178 -3.6670 -3.6670 -3.5821 -3.5821 -3.4999 -3.4999 -2.5782 -2.5782 -2.3650 -2.3650 -2.2407 -2.2407 -2.1701 -2.1701 -2.0771 -2.0771 -2.0161 -2.0161 -1.9783 -1.9783 -1.9427 -1.9427 -1.8391 -1.8391 -1.7366 -1.7366 -1.6872 -1.6872 -1.5206 -1.5206 -1.4125 -1.4125 -1.3566 -1.3566 -1.2691 -1.2691 -1.2028 -1.2028 -1.1308 -1.1308 -0.9924 -0.9924 -0.8991 -0.8991 -0.8139 -0.8139 -0.7650 -0.7650 -0.7233 -0.7233 -0.6641 -0.6641 -0.6128 -0.6128 -0.4706 -0.4706 -0.4311 -0.4311 -0.3997 -0.3997 -0.3777 -0.3777 -0.3307 -0.3307 -0.2467 -0.2467 -0.1876 -0.1876 -0.1037 -0.1037 -0.0760 -0.0760 -0.0564 -0.0564 0.1002 0.1002 0.1466 0.1466 0.3912 0.3912 0.4621 0.4621 0.4857 0.4857 0.5195 0.5195 0.5517 0.5517 0.5839 0.5839 0.6236 0.6236 0.6705 0.6705 4.6146 4.6146 4.6263 4.6263 4.6918 4.6918 4.7259 4.7259 4.7622 4.7622 4.7961 4.7961 5.7707 5.7707 5.8071 5.8071 5.8884 5.8884 5.9918 5.9918 6.6382 6.6382 7.6498 7.6498 7.6808 7.6808 7.7385 7.7385 8.0550 8.0551 8.1312 8.1337 8.2009 8.2179 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 0.9883 0.9883 0.9728 0.9728 0.2247 0.2247 0.0231 0.0231 0.0016 0.0016 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 k = 0.2500-0.2216 0.2330 ( 47982 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3525 -13.3525 -13.2213 -13.2213 -13.1095 -13.1095 -13.0783 -13.0783 -12.8238 -12.8238 -12.7556 -12.7556 -12.7434 -12.7434 -12.7324 -12.7324 -12.6831 -12.6831 -12.6682 -12.6682 -12.5999 -12.5999 -12.5937 -12.5937 -11.9823 -11.9823 -11.9742 -11.9742 -11.9663 -11.9663 -11.9387 -11.9387 -3.7722 -3.7722 -3.6888 -3.6888 -3.6164 -3.6164 -3.4888 -3.4888 -2.6016 -2.6016 -2.4418 -2.4418 -2.2544 -2.2544 -2.2202 -2.2202 -2.0252 -2.0252 -1.9809 -1.9809 -1.9573 -1.9573 -1.8364 -1.8364 -1.7849 -1.7849 -1.7366 -1.7366 -1.6925 -1.6925 -1.5693 -1.5693 -1.4722 -1.4722 -1.3571 -1.3571 -1.2551 -1.2551 -1.1843 -1.1843 -1.0853 -1.0853 -0.9359 -0.9359 -0.8873 -0.8873 -0.8645 -0.8645 -0.8099 -0.8099 -0.7326 -0.7326 -0.6927 -0.6927 -0.5854 -0.5854 -0.4739 -0.4739 -0.4593 -0.4593 -0.4053 -0.4053 -0.3842 -0.3842 -0.3267 -0.3267 -0.2495 -0.2495 -0.2023 -0.2023 -0.1144 -0.1144 -0.0884 -0.0884 -0.0314 -0.0314 0.1223 0.1223 0.1535 0.1535 0.3969 0.3969 0.4346 0.4346 0.4625 0.4625 0.5311 0.5311 0.5669 0.5669 0.5834 0.5834 0.6386 0.6386 0.6635 0.6635 4.6455 4.6455 4.6616 4.6616 4.6851 4.6851 4.7273 4.7273 4.7404 4.7404 4.7662 4.7662 5.7799 5.7799 5.7915 5.7915 5.8927 5.8927 5.9905 5.9905 6.7808 6.7808 7.4540 7.4540 7.6133 7.6133 7.6602 7.6602 8.0410 8.0410 8.1548 8.1549 8.2042 8.2044 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 0.8970 0.8970 0.7269 0.7269 0.3220 0.3220 0.0209 0.0209 0.0081 0.0081 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2216-0.4694 ( 47975 PWs) bands (ev): -53.3727 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-0.0928 -0.0928 -0.0303 -0.0303 0.1227 0.1227 0.1621 0.1621 0.4278 0.4278 0.4439 0.4439 0.4901 0.4901 0.5173 0.5173 0.5472 0.5472 0.5663 0.5663 0.6240 0.6240 0.6531 0.6531 4.6429 4.6429 4.6698 4.6698 4.6861 4.6861 4.7249 4.7249 4.7433 4.7433 4.7658 4.7658 5.7703 5.7703 5.7933 5.7933 5.9373 5.9373 5.9444 5.9444 7.0569 7.0569 7.3880 7.3880 7.5609 7.5609 7.6188 7.6188 7.9765 7.9765 8.0430 8.0431 8.1408 8.1410 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 0.9134 0.9134 0.5926 0.5926 0.3054 0.3054 0.0249 0.0249 0.0065 0.0065 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1125-0.2364 ( 47996 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3822 -13.3822 -13.1717 -13.1717 -13.1317 -13.1317 -13.0606 -13.0606 -12.8981 -12.8981 -12.7417 -12.7417 -12.7164 -12.7164 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5.8231 5.8453 5.8453 5.8919 5.8919 5.9371 5.9371 6.6261 6.6261 7.4804 7.4804 7.5472 7.5472 7.6386 7.6386 7.7346 7.7346 7.9309 7.9310 7.9526 7.9526 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 0.9914 0.9914 0.9797 0.9797 0.4766 0.4766 0.0417 0.0417 0.0011 0.0011 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 k = 0.2500 0.1125 0.1148 ( 48026 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3739 -13.3739 -13.2344 -13.2344 -13.0916 -13.0916 -13.0561 -13.0561 -12.8350 -12.8350 -12.7621 -12.7621 -12.7403 -12.7403 -12.7279 -12.7279 -12.6836 -12.6836 -12.6613 -12.6613 -12.6006 -12.6006 -12.5936 -12.5936 -11.9792 -11.9792 -11.9759 -11.9759 -11.9631 -11.9631 -11.9383 -11.9383 -3.7874 -3.7874 -3.7064 -3.7064 -3.6626 -3.6626 -3.4903 -3.4903 -2.6377 -2.6377 -2.4486 -2.4486 -2.2639 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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 k = 0.2500 0.1125-0.5876 ( 47959 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3185 -13.3185 -13.2807 -13.2807 -13.0918 -13.0918 -13.0849 -13.0849 -12.8457 -12.8457 -12.7503 -12.7503 -12.7330 -12.7330 -12.7113 -12.7113 -12.6825 -12.6825 -12.6674 -12.6674 -12.6117 -12.6117 -12.5871 -12.5871 -11.9774 -11.9774 -11.9750 -11.9750 -11.9519 -11.9519 -11.9465 -11.9465 -3.8233 -3.8233 -3.6736 -3.6736 -3.6223 -3.6223 -3.5618 -3.5618 -2.5680 -2.5680 -2.5053 -2.5053 -2.2717 -2.2717 -2.2152 -2.2152 -2.0816 -2.0816 -1.9825 -1.9825 -1.9634 -1.9634 -1.9202 -1.9202 -1.8546 -1.8546 -1.7755 -1.7755 -1.6835 -1.6835 -1.5723 -1.5723 -1.3265 -1.3265 -1.2967 -1.2967 -1.1734 -1.1734 -1.1656 -1.1656 -1.1359 -1.1359 -0.9162 -0.9162 -0.8894 -0.8894 -0.7721 -0.7721 -0.7495 -0.7495 -0.7096 -0.7096 -0.7005 -0.7005 -0.6534 -0.6534 -0.5425 -0.5425 -0.5072 -0.5072 -0.4920 -0.4920 -0.2630 -0.2630 -0.2401 -0.2401 -0.1921 -0.1921 -0.1004 -0.1004 -0.0578 -0.0578 -0.0305 -0.0305 0.0624 0.0624 0.0901 0.0901 0.1684 0.1684 0.3787 0.3787 0.4128 0.4128 0.4349 0.4349 0.5394 0.5394 0.5464 0.5464 0.6079 0.6079 0.6152 0.6152 0.6539 0.6539 4.6298 4.6298 4.6628 4.6628 4.6726 4.6726 4.7194 4.7194 4.7315 4.7315 4.7674 4.7674 5.8257 5.8257 5.8363 5.8363 5.8894 5.8894 5.9549 5.9549 7.0384 7.0384 7.1075 7.1075 7.3957 7.3957 7.4631 7.4631 7.7421 7.7421 7.8424 7.8424 7.9089 7.9089 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 0.9649 0.9649 0.7090 0.7090 0.5433 0.5433 0.0368 0.0368 0.0154 0.0154 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8897 0.1182 ( 48001 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 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0.1523 0.4162 0.4162 0.4305 0.4305 0.4811 0.4811 0.5141 0.5141 0.5525 0.5525 0.5849 0.5849 0.6036 0.6036 0.6278 0.6278 4.6161 4.6161 4.6337 4.6337 4.6939 4.6939 4.7411 4.7411 4.7717 4.7717 4.7898 4.7898 5.7713 5.7713 5.8107 5.8107 5.9356 5.9356 5.9416 5.9416 7.1351 7.1351 7.4972 7.4972 7.5904 7.5904 7.6751 7.6751 7.8280 7.8280 7.8920 7.8921 7.9163 7.9163 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 0.9870 0.9870 0.9538 0.9538 0.1985 0.1985 0.0077 0.0077 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8897 0.4694 ( 47988 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3364 -13.3364 -13.2414 -13.2414 -13.1014 -13.1014 -13.0786 -13.0786 -12.8354 -12.8354 -12.7565 -12.7565 -12.7425 -12.7425 -12.7341 -12.7341 -12.6752 -12.6752 -12.6700 -12.6700 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7.0167 7.0167 7.4747 7.4747 7.4975 7.4975 7.5671 7.5671 7.9726 7.9726 7.9975 7.9975 8.1619 8.1620 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 0.9086 0.9086 0.7021 0.7021 0.2315 0.2315 0.0152 0.0152 0.0034 0.0034 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8897-0.2330 ( 48004 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3041 -13.3041 -13.2646 -13.2646 -13.1072 -13.1072 -13.0910 -13.0910 -12.8436 -12.8436 -12.7524 -12.7524 -12.7402 -12.7402 -12.7198 -12.7198 -12.6799 -12.6799 -12.6688 -12.6688 -12.6080 -12.6080 -12.5887 -12.5887 -11.9844 -11.9844 -11.9639 -11.9639 -11.9577 -11.9577 -11.9474 -11.9474 -3.7707 -3.7707 -3.6533 -3.6533 -3.6171 -3.6171 -3.5584 -3.5584 -2.5286 -2.5286 -2.4602 -2.4602 -2.2793 -2.2793 -2.2257 -2.2257 -2.0832 -2.0832 -1.9738 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.4646 0.4646 0.2227 0.2227 0.0241 0.0241 0.0042 0.0042 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5556 0.0000 ( 47953 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3381 -13.3381 -13.1717 -13.1717 -13.1338 -13.1338 -13.0919 -13.0919 -12.8909 -12.8909 -12.7623 -12.7623 -12.7322 -12.7322 -12.6935 -12.6935 -12.6830 -12.6830 -12.6781 -12.6781 -12.5997 -12.5997 -12.5916 -12.5916 -11.9881 -11.9881 -11.9704 -11.9704 -11.9631 -11.9631 -11.9400 -11.9400 -3.7420 -3.7420 -3.6542 -3.6542 -3.5641 -3.5641 -3.5511 -3.5511 -2.4762 -2.4762 -2.3827 -2.3827 -2.2564 -2.2564 -2.1654 -2.1654 -2.0710 -2.0710 -2.0416 -2.0416 -1.9735 -1.9735 -1.8549 -1.8549 -1.8021 -1.8021 -1.7746 -1.7746 -1.6529 -1.6529 -1.4865 -1.4865 -1.4247 -1.4247 -1.3671 -1.3671 -1.2704 -1.2704 -1.1540 -1.1540 -1.1325 -1.1325 -0.9227 -0.9227 -0.9032 -0.9032 -0.8344 -0.8344 -0.7844 -0.7844 -0.7692 -0.7692 -0.7006 -0.7006 -0.6279 -0.6279 -0.5198 -0.5198 -0.4685 -0.4685 -0.4519 -0.4519 -0.3958 -0.3958 -0.3741 -0.3741 -0.3047 -0.3047 -0.2042 -0.2042 -0.1980 -0.1980 -0.1202 -0.1202 -0.0720 -0.0720 0.0631 0.0631 0.1646 0.1646 0.4209 0.4209 0.4550 0.4550 0.4821 0.4821 0.5219 0.5219 0.5576 0.5576 0.5745 0.5745 0.6114 0.6114 0.6334 0.6334 4.6218 4.6218 4.6373 4.6373 4.7011 4.7011 4.7587 4.7587 4.7797 4.7797 4.7963 4.7963 5.7329 5.7329 5.7775 5.7775 5.9206 5.9206 5.9824 5.9824 7.1851 7.1851 7.6418 7.6418 7.6903 7.6903 7.8238 7.8238 8.0070 8.0070 8.1613 8.1614 8.2059 8.2059 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 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0.4928 0.5252 0.5252 0.5683 0.5683 0.5779 0.5779 0.6281 0.6281 0.6412 0.6412 4.6465 4.6465 4.6726 4.6726 4.6996 4.6996 4.7404 4.7404 4.7617 4.7617 4.7725 4.7725 5.7358 5.7358 5.7568 5.7568 5.9429 5.9429 5.9787 5.9787 7.3178 7.3178 7.5091 7.5091 7.6331 7.6331 7.6920 7.6920 8.1546 8.1547 8.1775 8.1778 8.2852 8.2852 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 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7.6920 8.1546 8.1546 8.1774 8.1776 8.2849 8.2851 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 0.8903 0.8903 0.5421 0.5421 0.1406 0.1406 0.0081 0.0081 0.0017 0.0017 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4431 0.2364 ( 48054 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3366 -13.3366 -13.1750 -13.1750 -13.1322 -13.1322 -13.0932 -13.0932 -12.8907 -12.8907 -12.7617 -12.7617 -12.7300 -12.7300 -12.6953 -12.6953 -12.6809 -12.6809 -12.6781 -12.6781 -12.6030 -12.6030 -12.5899 -12.5899 -11.9878 -11.9878 -11.9717 -11.9717 -11.9637 -11.9637 -11.9386 -11.9386 -3.7404 -3.7404 -3.6600 -3.6600 -3.5617 -3.5617 -3.5489 -3.5489 -2.4637 -2.4637 -2.3901 -2.3901 -2.2477 -2.2477 -2.2041 -2.2041 -2.0528 -2.0528 -2.0348 -2.0348 -1.8996 -1.8996 -1.8876 -1.8876 -1.8184 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4431 0.5876 ( 47998 PWs) bands (ev): -53.3727 -53.3727 -53.3727 -53.3727 -30.1129 -30.1129 -30.1129 -30.1129 -29.5005 -29.5005 -29.5004 -29.5004 -29.3792 -29.3792 -29.3792 -29.3792 -13.3075 -13.3075 -13.2281 -13.2281 -13.1245 -13.1245 -13.1032 -13.1032 -12.8261 -12.8261 -12.7595 -12.7595 -12.7372 -12.7372 -12.7309 -12.7309 -12.6838 -12.6838 -12.6730 -12.6730 -12.6006 -12.6006 -12.5929 -12.5929 -11.9846 -11.9846 -11.9745 -11.9745 -11.9581 -11.9581 -11.9441 -11.9441 -3.7286 -3.7286 -3.6510 -3.6510 -3.6100 -3.6100 -3.5099 -3.5099 -2.5123 -2.5123 -2.4271 -2.4271 -2.2876 -2.2876 -2.2307 -2.2307 -2.0411 -2.0411 -1.9469 -1.9469 -1.8818 -1.8818 -1.8371 -1.8371 -1.7895 -1.7895 -1.7539 -1.7539 -1.6722 -1.6722 -1.5044 -1.5044 -1.4358 -1.4358 -1.3875 -1.3875 -1.2525 -1.2525 -1.2073 -1.2073 -1.0644 -1.0644 -0.9642 -0.9642 -0.8998 -0.8998 -0.8695 -0.8695 -0.8084 -0.8084 -0.7289 -0.7289 -0.6713 -0.6713 -0.6141 -0.6141 -0.5655 -0.5655 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0.6036 0.6036 0.6278 0.6278 4.6161 4.6161 4.6337 4.6337 4.6939 4.6939 4.7411 4.7411 4.7717 4.7717 4.7898 4.7898 5.7713 5.7713 5.8107 5.8107 5.9356 5.9356 5.9416 5.9416 7.1351 7.1351 7.4972 7.4972 7.5904 7.5904 7.6751 7.6751 7.8280 7.8280 7.8920 7.8921 7.9163 7.9163 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 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4.6656 4.6656 4.6735 4.6735 4.7260 4.7260 4.7362 4.7362 4.7630 4.7630 5.8317 5.8317 5.8407 5.8407 5.9174 5.9174 5.9404 5.9404 7.0654 7.0654 7.2122 7.2122 7.2705 7.2705 7.4608 7.4608 7.6973 7.6973 7.9093 7.9093 7.9514 7.9516 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 0.9526 0.9526 0.6654 0.6654 0.5259 0.5259 0.0229 0.0229 0.0109 0.0109 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6749 ev ! total energy = -806.82410312 Ry Harris-Foulkes estimate = -806.82410312 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -340.26430182 Ry hartree contribution = 218.34551630 Ry xc contribution = -212.82326700 Ry ewald contribution = -472.07930265 Ry smearing contrib. (-TS) = -0.00274795 Ry convergence has been achieved in 16 iterations Writing output data file TixAlCl4x2.save init_run : 48.66s CPU 34.34s WALL ( 1 calls) electrons : 2717.48s CPU 1859.98s WALL ( 1 calls) Called by init_run: wfcinit : 45.31s CPU 31.79s WALL ( 1 calls) potinit : 0.52s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 1970.26s CPU 1473.90s WALL ( 17 calls) sum_band : 724.49s CPU 372.03s WALL ( 17 calls) v_of_rho : 1.22s CPU 0.64s WALL ( 17 calls) v_h : 0.08s CPU 0.05s WALL ( 17 calls) v_xc : 1.14s CPU 0.59s WALL ( 17 calls) newd : 21.17s CPU 13.13s WALL ( 17 calls) mix_rho : 0.92s CPU 0.47s WALL ( 17 calls) Called by c_bands: init_us_2 : 20.04s CPU 10.45s WALL ( 910 calls) cegterg : 1722.27s CPU 1340.99s WALL ( 442 calls) Called by sum_band: sum_band:bec : 36.44s CPU 18.50s WALL ( 442 calls) addusdens : 13.58s CPU 8.97s WALL ( 17 calls) Called by *egterg: h_psi : 1316.52s CPU 927.14s WALL ( 2055 calls) s_psi : 129.95s CPU 129.63s WALL ( 2055 calls) g_psi : 2.63s CPU 2.77s WALL ( 1587 calls) cdiaghg : 80.18s CPU 81.36s WALL ( 2003 calls) cegterg:over : 69.11s CPU 69.07s WALL ( 1587 calls) cegterg:upda : 63.94s CPU 64.77s WALL ( 1587 calls) cegterg:last : 31.82s CPU 31.86s WALL ( 468 calls) cdiaghg:chol : 4.96s CPU 5.15s WALL ( 2003 calls) cdiaghg:inve : 3.66s CPU 3.79s WALL ( 2003 calls) cdiaghg:para : 7.07s CPU 7.08s WALL ( 4006 calls) Called by h_psi: h_psi:vloc : 1071.75s CPU 682.68s WALL ( 2055 calls) h_psi:vnl : 238.55s CPU 238.73s WALL ( 2055 calls) add_vuspsi : 125.49s CPU 125.69s WALL ( 2055 calls) General routines calbec : 260.12s CPU 187.87s WALL ( 2497 calls) fft : 2.92s CPU 1.53s WALL ( 325 calls) fftw : 1376.28s CPU 802.13s WALL ( 884984 calls) Parallel routines fft_scatter : 354.63s CPU 272.17s WALL ( 885309 calls) PWSCF : 46m35.63s CPU 32m16.87s WALL This run was terminated on: 19:14:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=