Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 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 157 157 42 7352 7352 1022 Max 159 159 43 7355 7355 1026 Sum 5681 5681 1517 264727 264727 36833 bravais-lattice index = 14 lattice parameter (alat) = 14.9232 a.u. unit-cell volume = 2738.0088 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 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)= 14.923166 celldm(2)= 1.000000 celldm(3)= 0.823857 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 0.823857 ) 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 1.213803 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3034507), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6069013), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3034507), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6069013), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3034507), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6069013), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 264727 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.68 Mb ( 1856, 236) NL pseudopotentials 8.61 Mb ( 928, 608) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7354) G-vector shells 0.02 Mb ( 3237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.73 Mb ( 1856, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 4.38 Mb ( 608, 2, 236) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 195.39950, renormalised to 196.00000 Starting wfc are 168 randomized atomic wfcs + 68 random wfc total cpu time spent up to now is 10.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 64.3 secs total energy = -1400.07007270 Ry Harris-Foulkes estimate = -1402.58919508 Ry estimated scf accuracy < 3.23898319 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 6.6 total cpu time spent up to now is 113.2 secs total energy = -1399.39570816 Ry Harris-Foulkes estimate = -1403.20839357 Ry estimated scf accuracy < 9.54466842 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 5.7 total cpu time spent up to now is 150.5 secs total energy = -1401.60642590 Ry Harris-Foulkes estimate = -1401.78030565 Ry estimated scf accuracy < 0.44538107 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 7.9 total cpu time spent up to now is 188.3 secs total energy = -1401.63654627 Ry Harris-Foulkes estimate = -1401.66338954 Ry estimated scf accuracy < 0.08357565 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 8.2 total cpu time spent up to now is 227.3 secs total energy = -1401.64308363 Ry Harris-Foulkes estimate = -1401.65239139 Ry estimated scf accuracy < 0.02354916 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 4.8 total cpu time spent up to now is 258.1 secs total energy = -1401.64807242 Ry Harris-Foulkes estimate = -1401.64857364 Ry estimated scf accuracy < 0.00332247 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 9.2 total cpu time spent up to now is 292.7 secs total energy = -1401.64803392 Ry Harris-Foulkes estimate = -1401.64827161 Ry estimated scf accuracy < 0.00102001 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.4 total cpu time spent up to now is 316.1 secs total energy = -1401.64810826 Ry Harris-Foulkes estimate = -1401.64813514 Ry estimated scf accuracy < 0.00007386 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 3.7 total cpu time spent up to now is 345.8 secs total energy = -1401.64812570 Ry Harris-Foulkes estimate = -1401.64812728 Ry estimated scf accuracy < 0.00000492 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 378.8 secs total energy = -1401.64812744 Ry Harris-Foulkes estimate = -1401.64812759 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 2.6 total cpu time spent up to now is 404.0 secs total energy = -1401.64812754 Ry Harris-Foulkes estimate = -1401.64812755 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 4.6 total cpu time spent up to now is 445.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33131 PWs) bands (ev): -50.5328 -50.5328 -50.5309 -50.5309 -50.5309 -50.5309 -50.5289 -50.5289 -27.4629 -27.4629 -27.4463 -27.4463 -27.4447 -27.4447 -27.4276 -27.4276 -26.8514 -26.8514 -26.8261 -26.8261 -26.8208 -26.8208 -26.7630 -26.7630 -26.6618 -26.6618 -26.5778 -26.5778 -26.5716 -26.5716 -26.5197 -26.5197 -17.8519 -17.8519 -17.6965 -17.6965 -17.6965 -17.6965 -17.5528 -17.5528 -17.2355 -17.2355 -17.2319 -17.2319 -17.2223 -17.2223 -17.2076 -17.2076 -17.0453 -17.0453 -17.0158 -17.0158 -17.0158 -17.0158 -17.0141 -17.0141 -16.5043 -16.5043 -16.4810 -16.4810 -16.4808 -16.4808 -16.4627 -16.4627 -13.5073 -13.5073 -13.4908 -13.4908 -13.3521 -13.3521 -13.2728 -13.2728 -2.6644 -2.6644 -2.5170 -2.5170 -2.4530 -2.4530 -2.0721 -2.0721 -1.6164 -1.6164 -1.4350 -1.4350 -1.4301 -1.4301 -0.9888 -0.9888 -0.9070 -0.9070 -0.8363 -0.8363 -0.8339 -0.8339 -0.7972 -0.7972 -0.6581 -0.6581 -0.5546 -0.5546 -0.4922 -0.4922 -0.4750 -0.4750 -0.0757 -0.0757 0.1509 0.1509 0.1661 0.1661 0.1892 0.1892 0.1945 0.1945 0.3950 0.3950 0.4662 0.4662 0.5154 0.5154 0.5880 0.5880 0.5900 0.5900 0.6077 0.6077 0.6989 0.6989 0.8097 0.8097 0.8975 0.8975 1.0650 1.0650 1.0846 1.0846 1.0940 1.0940 1.1054 1.1054 1.1773 1.1773 1.1885 1.1885 1.4571 1.4571 1.6122 1.6122 1.6194 1.6194 1.6313 1.6313 1.6359 1.6359 1.6572 1.6572 1.6638 1.6638 1.7223 1.7223 1.8806 1.8806 1.9151 1.9151 1.9897 1.9897 2.0990 2.0990 2.1558 2.1558 2.1627 2.1627 2.1880 2.1880 2.1928 2.1928 2.2094 2.2094 2.2374 2.2374 2.2922 2.2922 2.3081 2.3081 2.3564 2.3564 2.3620 2.3620 2.3673 2.3673 2.3883 2.3883 8.0127 8.0127 8.6104 8.6104 8.6358 8.6358 8.6433 8.6433 8.6561 8.6561 8.8071 8.8071 8.8106 8.8106 9.0587 9.0587 9.0979 9.0979 9.1052 9.1052 9.1260 9.1260 9.3945 9.3945 9.6612 9.6612 9.9934 9.9934 10.0927 10.0927 10.0936 10.0936 10.5402 10.5402 10.5953 10.5953 11.0064 11.0064 11.3009 11.3009 11.4062 11.4062 11.7704 11.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7442 0.7442 0.3110 0.3110 0.2053 0.2053 0.0920 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3035 ( 33103 PWs) bands (ev): -50.5328 -50.5328 -50.5309 -50.5309 -50.5309 -50.5309 -50.5289 -50.5289 -27.4630 -27.4630 -27.4464 -27.4464 -27.4448 -27.4448 -27.4277 -27.4277 -26.8515 -26.8515 -26.8261 -26.8261 -26.8208 -26.8208 -26.7630 -26.7630 -26.6618 -26.6618 -26.5778 -26.5778 -26.5716 -26.5716 -26.5197 -26.5197 -17.8486 -17.8486 -17.6953 -17.6953 -17.6953 -17.6953 -17.5529 -17.5529 -17.2358 -17.2358 -17.2319 -17.2319 -17.2220 -17.2220 -17.2076 -17.2076 -17.0027 -17.0027 -16.9806 -16.9806 -16.9806 -16.9806 -16.9796 -16.9796 -16.5574 -16.5574 -16.5211 -16.5211 -16.5209 -16.5209 -16.5007 -16.5007 -13.5027 -13.5027 -13.4914 -13.4914 -13.3533 -13.3533 -13.2718 -13.2718 -2.6929 -2.6929 -2.4932 -2.4932 -2.4240 -2.4240 -2.0661 -2.0661 -1.6862 -1.6862 -1.3605 -1.3605 -1.3572 -1.3572 -1.0292 -1.0292 -0.9897 -0.9897 -0.8761 -0.8761 -0.8619 -0.8619 -0.7376 -0.7376 -0.6583 -0.6583 -0.5134 -0.5134 -0.4541 -0.4541 -0.4280 -0.4280 0.0709 0.0709 0.3293 0.3293 0.3508 0.3508 0.3509 0.3509 0.3747 0.3747 0.3765 0.3765 0.3803 0.3803 0.4056 0.4056 0.4489 0.4489 0.5274 0.5274 0.5975 0.5975 0.6540 0.6540 0.6852 0.6852 0.8333 0.8333 1.0654 1.0654 1.0718 1.0718 1.1562 1.1562 1.1604 1.1604 1.1846 1.1846 1.3333 1.3333 1.5064 1.5064 1.5161 1.5161 1.5730 1.5730 1.6347 1.6347 1.6739 1.6739 1.6960 1.6960 1.7565 1.7565 1.8561 1.8561 1.8565 1.8565 1.8569 1.8569 1.8882 1.8882 1.9388 1.9388 2.0364 2.0364 2.0655 2.0655 2.0728 2.0728 2.1023 2.1023 2.1152 2.1152 2.1919 2.1919 2.2070 2.2070 2.2749 2.2749 2.3194 2.3194 2.3820 2.3820 2.4176 2.4176 2.4235 2.4235 8.0134 8.0134 8.6011 8.6011 8.6267 8.6267 8.6317 8.6317 8.6362 8.6362 8.8040 8.8040 8.8075 8.8075 9.0203 9.0203 9.0997 9.0997 9.1162 9.1162 9.1351 9.1351 9.3948 9.3948 9.6554 9.6554 10.0985 10.0985 10.1000 10.1000 10.2005 10.2005 10.5488 10.5488 10.9183 10.9183 11.2703 11.2703 11.3638 11.3638 11.4635 11.4635 11.5959 11.5961 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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0.3037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6069 ( 33004 PWs) bands (ev): -50.5328 -50.5328 -50.5309 -50.5309 -50.5309 -50.5309 -50.5289 -50.5289 -27.4630 -27.4630 -27.4465 -27.4465 -27.4449 -27.4449 -27.4279 -27.4279 -26.8516 -26.8516 -26.8262 -26.8262 -26.8209 -26.8209 -26.7631 -26.7631 -26.6618 -26.6618 -26.5778 -26.5778 -26.5716 -26.5716 -26.5197 -26.5197 -17.8453 -17.8453 -17.6942 -17.6942 -17.6942 -17.6942 -17.5530 -17.5530 -17.2361 -17.2361 -17.2319 -17.2319 -17.2218 -17.2218 -17.2077 -17.2077 -16.9466 -16.9466 -16.9385 -16.9385 -16.9379 -16.9379 -16.9378 -16.9378 -16.6238 -16.6238 -16.5688 -16.5688 -16.5686 -16.5686 -16.5452 -16.5452 -13.4982 -13.4982 -13.4921 -13.4921 -13.3544 -13.3544 -13.2708 -13.2708 -2.7203 -2.7203 -2.4692 -2.4692 -2.3944 -2.3944 -2.0600 -2.0600 -1.7477 -1.7477 -1.2814 -1.2814 -1.2633 -1.2633 -1.1304 -1.1304 -0.9906 -0.9906 -0.8898 -0.8898 -0.8826 -0.8826 -0.6964 -0.6964 -0.6588 -0.6588 -0.4671 -0.4671 -0.4054 -0.4054 -0.3857 -0.3857 0.0733 0.0733 0.1476 0.1476 0.2397 0.2397 0.3135 0.3135 0.3221 0.3221 0.5306 0.5306 0.5591 0.5591 0.6056 0.6056 0.6103 0.6103 0.6862 0.6862 0.7111 0.7111 0.7619 0.7619 0.8294 0.8294 0.8462 0.8462 1.0185 1.0185 1.0230 1.0230 1.0651 1.0651 1.0765 1.0765 1.1906 1.1906 1.3572 1.3572 1.3637 1.3637 1.5103 1.5103 1.5422 1.5422 1.6094 1.6094 1.6193 1.6193 1.6291 1.6291 1.6445 1.6445 1.6666 1.6666 1.6847 1.6847 1.7925 1.7925 1.9327 1.9327 1.9982 1.9982 2.0101 2.0101 2.0612 2.0612 2.0897 2.0897 2.1144 2.1144 2.1393 2.1393 2.1502 2.1502 2.1559 2.1559 2.1829 2.1829 2.2294 2.2294 2.3707 2.3707 2.4356 2.4356 2.4506 2.4506 8.0141 8.0141 8.5908 8.5908 8.6074 8.6074 8.6167 8.6167 8.6277 8.6277 8.8008 8.8008 8.8043 8.8043 8.9807 8.9807 9.0937 9.0937 9.1271 9.1271 9.1440 9.1440 9.3953 9.3953 9.6526 9.6526 10.0981 10.0981 10.1000 10.1000 10.3937 10.3937 10.5619 10.5619 11.4153 11.4153 11.4409 11.4409 11.4616 11.4616 11.4637 11.4637 11.5107 11.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.7844 0.7844 0.6462 0.6462 0.4494 0.4494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33106 PWs) bands (ev): -50.5323 -50.5323 -50.5313 -50.5313 -50.5304 -50.5304 -50.5294 -50.5294 -27.4580 -27.4580 -27.4494 -27.4494 -27.4405 -27.4405 -27.4316 -27.4316 -26.8423 -26.8423 -26.8287 -26.8287 -26.8061 -26.8061 -26.7759 -26.7759 -26.6435 -26.6435 -26.5999 -26.5999 -26.5640 -26.5640 -26.5369 -26.5369 -17.7876 -17.7876 -17.7150 -17.7150 -17.5822 -17.5822 -17.5012 -17.5012 -17.3469 -17.3469 -17.3361 -17.3361 -17.2263 -17.2263 -17.2211 -17.2211 -17.0358 -17.0358 -17.0196 -17.0196 -17.0123 -17.0123 -17.0091 -17.0091 -16.4983 -16.4983 -16.4866 -16.4866 -16.4763 -16.4763 -16.4672 -16.4672 -13.4972 -13.4972 -13.4869 -13.4869 -13.3414 -13.3414 -13.2998 -13.2998 -2.5887 -2.5887 -2.5095 -2.5095 -2.3512 -2.3512 -2.1488 -2.1488 -1.4848 -1.4848 -1.3683 -1.3683 -1.3065 -1.3065 -1.0293 -1.0293 -0.9693 -0.9693 -0.8791 -0.8791 -0.8389 -0.8389 -0.7917 -0.7917 -0.6117 -0.6117 -0.5556 -0.5556 -0.5114 -0.5114 -0.4373 -0.4373 0.0696 0.0696 0.0785 0.0785 0.1941 0.1941 0.2643 0.2643 0.3034 0.3034 0.3159 0.3159 0.3701 0.3701 0.4688 0.4688 0.4839 0.4839 0.5017 0.5017 0.5273 0.5273 0.5727 0.5727 0.6258 0.6258 0.7682 0.7682 0.7968 0.7968 0.8593 0.8593 1.1766 1.1766 1.2033 1.2033 1.2351 1.2351 1.2551 1.2551 1.4939 1.4939 1.5187 1.5187 1.6163 1.6163 1.6319 1.6319 1.6393 1.6393 1.8267 1.8267 1.8789 1.8789 1.9398 1.9398 1.9551 1.9551 2.0010 2.0010 2.0246 2.0246 2.0452 2.0452 2.0735 2.0735 2.1047 2.1047 2.1339 2.1339 2.1636 2.1636 2.1944 2.1944 2.2340 2.2340 2.2722 2.2722 2.2963 2.2963 2.3031 2.3031 2.3212 2.3212 2.3399 2.3399 2.3520 2.3520 8.2142 8.2142 8.6052 8.6052 8.6333 8.6333 8.6466 8.6466 8.7544 8.7544 8.7698 8.7698 8.9461 8.9461 9.0032 9.0032 9.0151 9.0151 9.0916 9.0916 9.1095 9.1095 9.2418 9.2418 9.8303 9.8303 10.0189 10.0189 10.3928 10.3928 10.5434 10.5434 10.7620 10.7620 11.1052 11.1052 11.1367 11.1367 11.1763 11.1763 11.4140 11.4140 11.6701 11.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8101 0.8101 0.3503 0.3503 0.1692 0.1692 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3035 ( 33086 PWs) bands (ev): -50.5323 -50.5323 -50.5313 -50.5313 -50.5304 -50.5304 -50.5294 -50.5294 -27.4581 -27.4581 -27.4495 -27.4495 -27.4406 -27.4406 -27.4317 -27.4317 -26.8423 -26.8423 -26.8287 -26.8287 -26.8062 -26.8062 -26.7759 -26.7759 -26.6435 -26.6435 -26.5999 -26.5999 -26.5640 -26.5640 -26.5369 -26.5369 -17.7847 -17.7847 -17.7133 -17.7133 -17.5810 -17.5810 -17.5011 -17.5011 -17.3459 -17.3459 -17.3355 -17.3355 -17.2263 -17.2263 -17.2211 -17.2211 -16.9954 -16.9954 -16.9832 -16.9832 -16.9777 -16.9777 -16.9753 -16.9753 -16.5482 -16.5482 -16.5300 -16.5300 -16.5159 -16.5159 -16.5057 -16.5057 -13.4941 -13.4941 -13.4866 -13.4866 -13.3417 -13.3417 -13.2991 -13.2991 -2.6051 -2.6051 -2.4979 -2.4979 -2.3297 -2.3297 -2.1379 -2.1379 -1.5299 -1.5299 -1.3357 -1.3357 -1.2457 -1.2457 -1.0626 -1.0626 -0.9455 -0.9455 -0.8837 -0.8837 -0.8559 -0.8559 -0.8064 -0.8064 -0.5833 -0.5833 -0.5312 -0.5312 -0.4649 -0.4649 -0.4366 -0.4366 0.0805 0.0805 0.1500 0.1500 0.1998 0.1998 0.3343 0.3343 0.3750 0.3750 0.3831 0.3831 0.4191 0.4191 0.4735 0.4735 0.4917 0.4917 0.5099 0.5099 0.5366 0.5366 0.6155 0.6155 0.6731 0.6731 0.7006 0.7006 0.7943 0.7943 0.9126 0.9126 1.1679 1.1679 1.2291 1.2291 1.2408 1.2408 1.3179 1.3179 1.4791 1.4791 1.5237 1.5237 1.5881 1.5881 1.6593 1.6593 1.6894 1.6894 1.7438 1.7438 1.8205 1.8205 1.8341 1.8341 1.8831 1.8831 1.9184 1.9184 1.9772 1.9772 1.9976 1.9976 2.0194 2.0194 2.0436 2.0436 2.0835 2.0835 2.1068 2.1068 2.1346 2.1346 2.1527 2.1527 2.1828 2.1828 2.2741 2.2741 2.3020 2.3020 2.3170 2.3170 2.3738 2.3738 2.4016 2.4016 8.2141 8.2141 8.6014 8.6014 8.6224 8.6224 8.6345 8.6345 8.7367 8.7367 8.7646 8.7646 8.9425 8.9425 8.9754 8.9754 9.0228 9.0228 9.0867 9.0867 9.1157 9.1157 9.2408 9.2408 9.8439 9.8439 10.0350 10.0350 10.5474 10.5474 10.5677 10.5677 10.8472 10.8472 11.2394 11.2394 11.3058 11.3058 11.3990 11.3990 11.5518 11.5518 11.6781 11.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8490 0.8490 0.5459 0.5459 0.3311 0.3311 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6069 ( 33050 PWs) bands (ev): -50.5323 -50.5323 -50.5313 -50.5313 -50.5304 -50.5304 -50.5294 -50.5294 -27.4582 -27.4582 -27.4496 -27.4496 -27.4407 -27.4407 -27.4318 -27.4318 -26.8424 -26.8424 -26.8288 -26.8288 -26.8062 -26.8062 -26.7760 -26.7760 -26.6435 -26.6435 -26.5999 -26.5999 -26.5640 -26.5640 -26.5369 -26.5369 -17.7818 -17.7818 -17.7117 -17.7117 -17.5799 -17.5799 -17.5011 -17.5011 -17.3449 -17.3449 -17.3349 -17.3349 -17.2263 -17.2263 -17.2211 -17.2211 -16.9431 -16.9431 -16.9378 -16.9378 -16.9357 -16.9357 -16.9345 -16.9345 -16.6099 -16.6099 -16.5823 -16.5823 -16.5627 -16.5627 -16.5510 -16.5510 -13.4910 -13.4910 -13.4862 -13.4862 -13.3420 -13.3420 -13.2984 -13.2984 -2.6212 -2.6212 -2.4863 -2.4863 -2.3079 -2.3079 -2.1270 -2.1270 -1.5713 -1.5713 -1.2945 -1.2945 -1.1773 -1.1773 -1.1087 -1.1087 -0.9149 -0.9149 -0.8875 -0.8875 -0.8699 -0.8699 -0.8347 -0.8347 -0.5659 -0.5659 -0.4931 -0.4931 -0.4486 -0.4486 -0.4157 -0.4157 0.0727 0.0727 0.1988 0.1988 0.2503 0.2503 0.3290 0.3290 0.3550 0.3550 0.3881 0.3881 0.4754 0.4754 0.5335 0.5335 0.5700 0.5700 0.6064 0.6064 0.6902 0.6902 0.7084 0.7084 0.7661 0.7661 0.7909 0.7909 0.7986 0.7986 0.8054 0.8054 1.0556 1.0556 1.1842 1.1842 1.2423 1.2423 1.3395 1.3395 1.4957 1.4957 1.5363 1.5363 1.5485 1.5485 1.6318 1.6318 1.6722 1.6722 1.6862 1.6862 1.6985 1.6985 1.7230 1.7230 1.7875 1.7875 1.8166 1.8166 1.9101 1.9101 1.9684 1.9684 1.9981 1.9981 2.0177 2.0177 2.0505 2.0505 2.0772 2.0772 2.1014 2.1014 2.1365 2.1365 2.1379 2.1379 2.2063 2.2063 2.2924 2.2924 2.3274 2.3274 2.3959 2.3959 2.4246 2.4246 8.2140 8.2140 8.5961 8.5961 8.6103 8.6103 8.6230 8.6230 8.7190 8.7190 8.7603 8.7603 8.9381 8.9381 8.9457 8.9457 9.0309 9.0309 9.0814 9.0814 9.1207 9.1207 9.2397 9.2397 9.8534 9.8534 10.0462 10.0462 10.5829 10.5829 10.7126 10.7126 10.8941 10.8941 11.3552 11.3552 11.5370 11.5370 11.5661 11.5661 11.6369 11.6369 11.7063 11.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8925 0.8925 0.7451 0.7451 0.5346 0.5346 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 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 ( 33088 PWs) bands (ev): -50.5318 -50.5318 -50.5309 -50.5309 -50.5309 -50.5309 -50.5299 -50.5299 -27.4532 -27.4532 -27.4448 -27.4448 -27.4440 -27.4440 -27.4356 -27.4356 -26.8309 -26.8309 -26.8145 -26.8145 -26.8116 -26.8116 -26.7867 -26.7867 -26.6273 -26.6273 -26.5893 -26.5893 -26.5858 -26.5858 -26.5562 -26.5562 -17.7027 -17.7027 -17.6047 -17.6047 -17.6015 -17.6015 -17.4701 -17.4701 -17.3921 -17.3921 -17.3356 -17.3356 -17.3270 -17.3270 -17.3026 -17.3026 -17.0278 -17.0278 -17.0150 -17.0150 -17.0141 -17.0141 -17.0076 -17.0076 -16.4926 -16.4926 -16.4819 -16.4819 -16.4814 -16.4814 -16.4719 -16.4719 -13.4860 -13.4860 -13.4792 -13.4792 -13.3424 -13.3424 -13.3199 -13.3199 -2.4992 -2.4992 -2.4202 -2.4202 -2.3457 -2.3457 -2.2016 -2.2016 -1.3738 -1.3738 -1.2720 -1.2720 -1.2398 -1.2398 -1.0758 -1.0758 -0.9809 -0.9809 -0.8559 -0.8559 -0.8451 -0.8451 -0.8093 -0.8093 -0.6333 -0.6333 -0.5300 -0.5300 -0.5233 -0.5233 -0.3669 -0.3669 0.0210 0.0210 0.1472 0.1472 0.1818 0.1818 0.1966 0.1966 0.2332 0.2332 0.3321 0.3321 0.3442 0.3442 0.4630 0.4630 0.4942 0.4942 0.5154 0.5154 0.5248 0.5248 0.6289 0.6289 0.6409 0.6409 0.7005 0.7005 0.7206 0.7206 0.8357 0.8357 0.8611 0.8611 0.9161 0.9161 0.9188 0.9188 1.1531 1.1531 1.6505 1.6505 1.6569 1.6569 1.6724 1.6724 1.8062 1.8062 1.8154 1.8154 1.8331 1.8331 1.8849 1.8849 1.9057 1.9057 1.9571 1.9571 1.9936 1.9936 2.0153 2.0153 2.0281 2.0281 2.0552 2.0552 2.1342 2.1342 2.1534 2.1534 2.1936 2.1936 2.2120 2.2120 2.2337 2.2337 2.2581 2.2581 2.2619 2.2619 2.2978 2.2978 2.3082 2.3082 2.3193 2.3193 2.3312 2.3312 8.3938 8.3938 8.7353 8.7353 8.7513 8.7513 8.7602 8.7602 8.7687 8.7687 8.7751 8.7751 8.7783 8.7783 8.9995 8.9995 9.0022 9.0022 9.0133 9.0133 9.0231 9.0231 9.0806 9.0806 10.1967 10.1967 10.4804 10.4804 10.4818 10.4818 10.5719 10.5719 11.1853 11.1853 11.2806 11.2806 11.2879 11.2880 11.3513 11.3513 11.3808 11.3808 11.4737 11.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3035 ( 33080 PWs) bands (ev): -50.5318 -50.5318 -50.5309 -50.5309 -50.5309 -50.5309 -50.5299 -50.5299 -27.4532 -27.4532 -27.4449 -27.4449 -27.4441 -27.4441 -27.4357 -27.4357 -26.8310 -26.8310 -26.8146 -26.8146 -26.8116 -26.8116 -26.7867 -26.7867 -26.6273 -26.6273 -26.5893 -26.5893 -26.5858 -26.5858 -26.5562 -26.5562 -17.6997 -17.6997 -17.6028 -17.6028 -17.5997 -17.5997 -17.4702 -17.4702 -17.3902 -17.3902 -17.3353 -17.3353 -17.3265 -17.3265 -17.3026 -17.3026 -16.9892 -16.9892 -16.9798 -16.9798 -16.9783 -16.9783 -16.9736 -16.9736 -16.5400 -16.5400 -16.5239 -16.5239 -16.5238 -16.5238 -16.5117 -16.5117 -13.4839 -13.4839 -13.4787 -13.4787 -13.3419 -13.3419 -13.3191 -13.3191 -2.5083 -2.5083 -2.4112 -2.4112 -2.3352 -2.3352 -2.1927 -2.1927 -1.3967 -1.3967 -1.2365 -1.2365 -1.2161 -1.2161 -1.0775 -1.0775 -0.9634 -0.9634 -0.8495 -0.8495 -0.8288 -0.8288 -0.8146 -0.8146 -0.6117 -0.6117 -0.5152 -0.5152 -0.4926 -0.4926 -0.3749 -0.3749 0.0478 0.0478 0.1286 0.1286 0.1545 0.1545 0.1850 0.1850 0.2419 0.2419 0.3902 0.3902 0.4626 0.4626 0.4919 0.4919 0.5529 0.5529 0.5701 0.5701 0.5783 0.5783 0.6255 0.6255 0.6381 0.6381 0.7253 0.7253 0.7414 0.7414 0.8505 0.8505 0.9044 0.9044 0.9136 0.9136 1.0316 1.0316 1.1199 1.1199 1.6356 1.6356 1.6578 1.6578 1.6737 1.6737 1.7335 1.7335 1.7836 1.7836 1.7977 1.7977 1.8520 1.8520 1.8698 1.8698 1.9299 1.9299 1.9451 1.9451 1.9986 1.9986 2.0075 2.0075 2.0360 2.0360 2.0538 2.0538 2.0621 2.0621 2.0741 2.0741 2.1218 2.1218 2.1401 2.1401 2.1832 2.1832 2.2423 2.2423 2.2816 2.2816 2.3140 2.3140 2.3505 2.3505 2.3696 2.3696 8.3929 8.3929 8.7252 8.7252 8.7485 8.7485 8.7505 8.7505 8.7624 8.7624 8.7680 8.7680 8.7720 8.7720 8.9895 8.9895 8.9962 8.9962 9.0074 9.0074 9.0269 9.0269 9.0793 9.0793 10.1971 10.1971 10.4967 10.4967 10.5127 10.5127 10.7336 10.7336 11.3341 11.3341 11.3751 11.3751 11.4080 11.4080 11.4256 11.4257 11.5299 11.5299 11.6043 11.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6069 ( 33080 PWs) bands (ev): -50.5318 -50.5318 -50.5309 -50.5309 -50.5309 -50.5309 -50.5299 -50.5299 -27.4533 -27.4533 -27.4450 -27.4450 -27.4442 -27.4442 -27.4358 -27.4358 -26.8311 -26.8311 -26.8147 -26.8147 -26.8117 -26.8117 -26.7868 -26.7868 -26.6273 -26.6273 -26.5893 -26.5893 -26.5858 -26.5858 -26.5562 -26.5562 -17.6969 -17.6969 -17.6011 -17.6011 -17.5980 -17.5980 -17.4703 -17.4703 -17.3883 -17.3883 -17.3350 -17.3350 -17.3259 -17.3259 -17.3026 -17.3026 -16.9399 -16.9399 -16.9364 -16.9364 -16.9339 -16.9339 -16.9321 -16.9321 -16.5979 -16.5979 -16.5747 -16.5747 -16.5741 -16.5741 -16.5587 -16.5587 -13.4819 -13.4819 -13.4781 -13.4781 -13.3415 -13.3415 -13.3183 -13.3183 -2.5177 -2.5177 -2.4021 -2.4021 -2.3252 -2.3252 -2.1842 -2.1842 -1.4203 -1.4203 -1.2022 -1.2022 -1.1862 -1.1862 -1.0880 -1.0880 -0.9515 -0.9515 -0.8479 -0.8479 -0.8224 -0.8224 -0.7848 -0.7848 -0.5947 -0.5947 -0.4977 -0.4977 -0.4665 -0.4665 -0.3809 -0.3809 0.0642 0.0642 0.1303 0.1303 0.1308 0.1308 0.1889 0.1889 0.3639 0.3639 0.3774 0.3774 0.3920 0.3920 0.4296 0.4296 0.5331 0.5331 0.6672 0.6672 0.6950 0.6950 0.7504 0.7504 0.7682 0.7682 0.7860 0.7860 0.8507 0.8507 0.8578 0.8578 0.8909 0.8909 0.9467 0.9467 1.1289 1.1289 1.1534 1.1534 1.5237 1.5237 1.6151 1.6151 1.6526 1.6526 1.6619 1.6619 1.6689 1.6689 1.6847 1.6847 1.7130 1.7130 1.7360 1.7360 1.8870 1.8870 1.9031 1.9031 1.9344 1.9344 1.9528 1.9528 2.0072 2.0072 2.0528 2.0528 2.0667 2.0667 2.0791 2.0791 2.1058 2.1058 2.1151 2.1151 2.1505 2.1505 2.1922 2.1922 2.2643 2.2643 2.3075 2.3075 2.3612 2.3612 2.3890 2.3890 8.3919 8.3919 8.7121 8.7121 8.7402 8.7402 8.7467 8.7467 8.7522 8.7522 8.7621 8.7621 8.7683 8.7683 8.9676 8.9676 8.9980 8.9980 9.0039 9.0039 9.0292 9.0292 9.0773 9.0773 10.1975 10.1975 10.5083 10.5083 10.5347 10.5347 10.9049 10.9049 11.3886 11.3886 11.3902 11.3902 11.5404 11.5404 11.6393 11.6393 11.6673 11.6673 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6249 ev ! total energy = -1401.64812755 Ry Harris-Foulkes estimate = -1401.64812756 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -900.57659551 Ry hartree contribution = 543.72117698 Ry xc contribution = -236.94908680 Ry ewald contribution = -807.84163011 Ry smearing contrib. (-TS) = -0.00199212 Ry convergence has been achieved in 12 iterations Writing output data file CsTiF4.save init_run : 13.79s CPU 9.46s WALL ( 1 calls) electrons : 576.46s CPU 434.88s WALL ( 1 calls) Called by init_run: wfcinit : 11.21s CPU 7.80s WALL ( 1 calls) potinit : 0.45s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 461.75s CPU 373.38s WALL ( 12 calls) sum_band : 101.21s CPU 52.07s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.32s CPU 0.16s WALL ( 13 calls) newd : 13.64s CPU 9.59s WALL ( 13 calls) mix_rho : 0.44s CPU 0.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.78s CPU 1.44s WALL ( 225 calls) cegterg : 422.16s CPU 352.89s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.20s CPU 0.65s WALL ( 108 calls) addusdens : 1.34s CPU 0.95s WALL ( 12 calls) Called by *egterg: h_psi : 246.25s CPU 175.45s WALL ( 682 calls) s_psi : 23.00s CPU 23.05s WALL ( 682 calls) g_psi : 0.82s CPU 0.83s WALL ( 565 calls) cdiaghg : 80.29s CPU 81.50s WALL ( 673 calls) cegterg:over : 26.70s CPU 26.81s WALL ( 565 calls) cegterg:upda : 24.70s CPU 25.91s WALL ( 565 calls) cegterg:last : 11.01s CPU 11.06s WALL ( 117 calls) cdiaghg:chol : 5.50s CPU 5.56s WALL ( 673 calls) cdiaghg:inve : 4.19s CPU 4.17s WALL ( 673 calls) cdiaghg:para : 8.04s CPU 8.22s WALL ( 1346 calls) Called by h_psi: h_psi:vloc : 186.49s CPU 116.04s WALL ( 682 calls) h_psi:vnl : 57.52s CPU 57.58s WALL ( 682 calls) add_vuspsi : 29.85s CPU 30.01s WALL ( 682 calls) General routines calbec : 56.84s CPU 42.37s WALL ( 790 calls) fft : 0.93s CPU 0.47s WALL ( 243 calls) fftw : 241.34s CPU 140.93s WALL ( 333736 calls) Parallel routines fft_scatter : 57.64s CPU 45.27s WALL ( 333979 calls) PWSCF : 10m 0.32s CPU 7m38.06s WALL This run was terminated on: 0:39:29 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=