Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14: 1:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 11 4415 4415 609 Max 44 44 12 4426 4426 622 Sum 3125 3125 845 318269 318269 44259 bravais-lattice index = 14 lattice parameter (alat) = 11.0587 a.u. unit-cell volume = 3289.5168 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 11.058676 celldm(2)= 1.000000 celldm(3)= 2.432331 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 2.432331 ) 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 0.411128 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 PseudoPot. # 4 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 Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2161654 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2161654 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2161654 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2161654 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2161654 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2161654 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2161654 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2161654 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1370428), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1370428), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1370428), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1370428), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1370428), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1370428), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 318269 G-vectors FFT dimensions: ( 64, 64, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.09 Mb ( 1114, 182) NL pseudopotentials 4.79 Mb ( 557, 564) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4426) G-vector shells 0.02 Mb ( 2235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.37 Mb ( 1114, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.13 Mb ( 564, 2, 182) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 151.62185, renormalised to 152.00000 Starting wfc are 176 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 9.1 secs per-process dynamical memory: 159.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.3 secs total energy = -1046.88686010 Ry Harris-Foulkes estimate = -1047.59520727 Ry estimated scf accuracy < 0.95782779 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 3.6 total cpu time spent up to now is 93.7 secs total energy = -1046.78851013 Ry Harris-Foulkes estimate = -1047.75233948 Ry estimated scf accuracy < 2.23673046 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 118.6 secs total energy = -1046.91058806 Ry Harris-Foulkes estimate = -1047.48121347 Ry estimated scf accuracy < 2.69472451 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.7 total cpu time spent up to now is 139.8 secs total energy = -1047.26061849 Ry Harris-Foulkes estimate = -1047.35779293 Ry estimated scf accuracy < 0.46053360 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 159.5 secs total energy = -1047.29338280 Ry Harris-Foulkes estimate = -1047.30960206 Ry estimated scf accuracy < 0.08879820 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 3.7 total cpu time spent up to now is 181.6 secs total energy = -1047.29628512 Ry Harris-Foulkes estimate = -1047.29965724 Ry estimated scf accuracy < 0.01619440 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.8 total cpu time spent up to now is 206.7 secs total energy = -1047.29823860 Ry Harris-Foulkes estimate = -1047.29830109 Ry estimated scf accuracy < 0.00023037 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 5.4 total cpu time spent up to now is 235.6 secs total energy = -1047.29831867 Ry Harris-Foulkes estimate = -1047.29833546 Ry estimated scf accuracy < 0.00007337 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 255.3 secs total energy = -1047.29832416 Ry Harris-Foulkes estimate = -1047.29832593 Ry estimated scf accuracy < 0.00000825 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 278.1 secs total energy = -1047.29832552 Ry Harris-Foulkes estimate = -1047.29832557 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 363.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39749 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0079 -27.0079 -27.0079 -27.0079 -26.3715 -26.3715 -26.3715 -26.3715 -26.3396 -26.3396 -26.3396 -26.3396 -13.7646 -13.7646 -13.7637 -13.7637 -13.5722 -13.5722 -13.5722 -13.5722 -6.3205 -6.3205 -6.2456 -6.2456 -5.6930 -5.6930 -5.6147 -5.6147 -5.5508 -5.5508 -5.5493 -5.5493 -5.5049 -5.5049 -5.5034 -5.5034 -2.7649 -2.7649 -2.7624 -2.7624 -2.2620 -2.2620 -2.2607 -2.2607 -1.6060 -1.6060 -1.5979 -1.5979 -1.0580 -1.0580 -1.0559 -1.0559 -0.8943 -0.8943 -0.8782 -0.8782 -0.6883 -0.6883 -0.6874 -0.6874 1.6287 1.6287 1.8850 1.8850 2.3693 2.3693 2.6428 2.6428 3.0871 3.0871 3.1056 3.1056 3.2225 3.2225 3.3588 3.3588 3.3985 3.3985 3.4049 3.4049 3.4322 3.4322 3.4715 3.4715 3.5814 3.5814 3.6350 3.6350 3.7988 3.7988 3.8184 3.8184 4.2239 4.2239 4.2559 4.2559 4.2656 4.2656 4.4525 4.4525 4.4743 4.4743 4.6090 4.6090 4.6485 4.6485 4.6639 4.6639 4.6805 4.6805 4.7045 4.7045 4.9053 4.9053 4.9205 4.9205 4.9393 4.9393 4.9562 4.9562 5.0135 5.0135 5.0488 5.0488 5.0974 5.0974 5.1373 5.1373 5.1870 5.1870 5.3143 5.3143 5.3367 5.3367 5.4769 5.4769 6.0004 6.0004 6.1788 6.1788 6.1888 6.1888 6.2281 6.2281 6.2344 6.2344 6.2826 6.2826 7.9117 7.9117 8.0819 8.0819 8.3649 8.3649 8.3735 8.3735 8.5474 8.5474 8.6662 8.6662 8.7784 8.7784 8.8068 8.8068 8.8942 8.8942 8.9115 8.9115 8.9618 8.9618 9.5320 9.5320 9.8082 9.8082 10.2031 10.2031 10.6028 10.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1370 ( 39716 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0079 -27.0079 -27.0079 -27.0079 -26.3715 -26.3715 -26.3715 -26.3715 -26.3396 -26.3396 -26.3396 -26.3396 -13.7644 -13.7644 -13.7639 -13.7639 -13.5722 -13.5722 -13.5722 -13.5722 -6.3034 -6.3034 -6.2662 -6.2662 -5.6716 -5.6716 -5.6326 -5.6326 -5.5505 -5.5505 -5.5497 -5.5497 -5.5045 -5.5045 -5.5038 -5.5038 -2.7642 -2.7642 -2.7630 -2.7630 -2.2617 -2.2617 -2.2611 -2.2611 -1.6040 -1.6040 -1.6000 -1.6000 -1.0576 -1.0576 -1.0565 -1.0565 -0.8904 -0.8904 -0.8823 -0.8823 -0.6881 -0.6881 -0.6877 -0.6877 1.6854 1.6854 1.8123 1.8123 2.4277 2.4277 2.5638 2.5638 3.0415 3.0415 3.1443 3.1443 3.2899 3.2899 3.3983 3.3983 3.4083 3.4083 3.4293 3.4293 3.4347 3.4347 3.4680 3.4680 3.5198 3.5198 3.5727 3.5727 3.8107 3.8107 3.8186 3.8186 4.2274 4.2274 4.2479 4.2479 4.3735 4.3735 4.4629 4.4629 4.4656 4.4656 4.5615 4.5615 4.6548 4.6548 4.6575 4.6575 4.6656 4.6656 4.6745 4.6745 4.9146 4.9146 4.9261 4.9261 4.9577 4.9577 4.9696 4.9696 5.0299 5.0299 5.0382 5.0382 5.0650 5.0650 5.0962 5.0962 5.2269 5.2269 5.3036 5.3036 5.3403 5.3403 5.4222 5.4222 6.0816 6.0816 6.1705 6.1705 6.1739 6.1739 6.2158 6.2158 6.2469 6.2469 6.2523 6.2523 7.9676 7.9676 8.0558 8.0558 8.3970 8.3970 8.4238 8.4238 8.5108 8.5108 8.5503 8.5503 8.7343 8.7343 8.7731 8.7731 8.9209 8.9209 8.9544 8.9544 9.1771 9.1771 9.4502 9.4502 9.8761 9.8761 10.0349 10.0349 10.6921 10.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 39741 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0079 -27.0079 -27.0079 -27.0079 -26.3716 -26.3716 -26.3716 -26.3716 -26.3397 -26.3397 -26.3397 -26.3397 -13.7466 -13.7466 -13.7459 -13.7459 -13.5892 -13.5892 -13.5891 -13.5891 -6.2511 -6.2511 -6.2003 -6.2003 -5.6692 -5.6692 -5.6335 -5.6335 -5.6247 -5.6247 -5.5788 -5.5788 -5.5721 -5.5721 -5.5149 -5.5149 -2.7084 -2.7084 -2.7058 -2.7058 -2.3121 -2.3121 -2.3022 -2.3022 -1.5161 -1.5161 -1.5077 -1.5077 -1.0828 -1.0828 -1.0792 -1.0792 -0.9432 -0.9432 -0.9146 -0.9146 -0.7833 -0.7833 -0.7711 -0.7711 1.8032 1.8032 1.9364 1.9364 2.5024 2.5024 2.6553 2.6553 3.0500 3.0500 3.1497 3.1497 3.1654 3.1654 3.3861 3.3861 3.4021 3.4021 3.4240 3.4240 3.4710 3.4710 3.5062 3.5062 3.6023 3.6023 3.6104 3.6104 3.8078 3.8078 3.8222 3.8222 3.9972 3.9972 4.1022 4.1022 4.3498 4.3498 4.4073 4.4073 4.4399 4.4399 4.5113 4.5113 4.5515 4.5515 4.6215 4.6215 4.6333 4.6333 4.6482 4.6482 4.7409 4.7409 4.8458 4.8458 4.9245 4.9245 4.9989 4.9989 5.0344 5.0344 5.0731 5.0731 5.1855 5.1855 5.2399 5.2399 5.3511 5.3511 5.3926 5.3926 5.5035 5.5035 5.5855 5.5855 5.9837 5.9837 5.9935 5.9935 6.0432 6.0432 6.1111 6.1111 6.1716 6.1716 6.3683 6.3683 8.1331 8.1331 8.1855 8.1855 8.3920 8.3920 8.4375 8.4375 8.4514 8.4514 8.6675 8.6675 8.7037 8.7037 8.7763 8.7763 8.8844 8.8844 8.9595 8.9595 9.6177 9.6177 10.0136 10.0136 10.1792 10.1792 10.3845 10.3845 10.5604 10.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1370 ( 39747 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0079 -27.0079 -27.0079 -27.0079 -26.3716 -26.3716 -26.3716 -26.3716 -26.3397 -26.3397 -26.3397 -26.3397 -13.7464 -13.7464 -13.7460 -13.7460 -13.5891 -13.5891 -13.5891 -13.5891 -6.2391 -6.2391 -6.2138 -6.2138 -5.6576 -5.6576 -5.6356 -5.6356 -5.6254 -5.6254 -5.6042 -5.6042 -5.5455 -5.5455 -5.5232 -5.5232 -2.7078 -2.7078 -2.7064 -2.7064 -2.3097 -2.3097 -2.3047 -2.3047 -1.5140 -1.5140 -1.5098 -1.5098 -1.0826 -1.0826 -1.0796 -1.0796 -0.9361 -0.9361 -0.9218 -0.9218 -0.7804 -0.7804 -0.7742 -0.7742 1.8356 1.8356 1.9027 1.9027 2.5318 2.5318 2.6084 2.6084 3.0665 3.0665 3.1248 3.1248 3.2281 3.2281 3.3388 3.3388 3.4246 3.4246 3.4468 3.4468 3.4610 3.4610 3.5339 3.5339 3.5539 3.5539 3.5951 3.5951 3.8025 3.8025 3.8247 3.8247 4.0218 4.0218 4.0994 4.0994 4.3496 4.3496 4.4004 4.4004 4.4760 4.4760 4.5021 4.5021 4.5434 4.5434 4.6098 4.6098 4.6343 4.6343 4.6420 4.6420 4.7411 4.7411 4.8392 4.8392 4.9305 4.9305 5.0053 5.0053 5.0239 5.0239 5.0703 5.0703 5.1838 5.1838 5.2219 5.2219 5.3567 5.3567 5.3824 5.3824 5.5263 5.5263 5.5727 5.5727 5.9892 5.9892 5.9970 5.9970 6.0483 6.0483 6.0837 6.0837 6.2397 6.2397 6.3357 6.3357 8.1536 8.1536 8.1812 8.1812 8.4159 8.4159 8.4481 8.4481 8.5138 8.5138 8.6609 8.6609 8.7016 8.7016 8.7375 8.7375 8.8434 8.8434 8.9171 8.9171 9.7194 9.7194 9.9147 9.9147 10.2400 10.2400 10.3223 10.3223 10.6506 10.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 39786 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0080 -27.0080 -27.0080 -27.0080 -26.3717 -26.3717 -26.3717 -26.3717 -26.3397 -26.3397 -26.3397 -26.3397 -13.7022 -13.7022 -13.7018 -13.7018 -13.6319 -13.6319 -13.6316 -13.6316 -6.0859 -6.0859 -6.0787 -6.0787 -5.8053 -5.8053 -5.7604 -5.7604 -5.6402 -5.6402 -5.6132 -5.6132 -5.6071 -5.6071 -5.5495 -5.5495 -2.5810 -2.5810 -2.5763 -2.5763 -2.4285 -2.4285 -2.4131 -2.4131 -1.3025 -1.3025 -1.2971 -1.2971 -1.1119 -1.1119 -1.1026 -1.1026 -1.0327 -1.0327 -1.0040 -1.0040 -0.9797 -0.9797 -0.9614 -0.9614 2.1313 2.1313 2.1948 2.1948 2.5215 2.5215 2.5748 2.5748 3.0163 3.0163 3.0407 3.0407 3.3388 3.3388 3.4178 3.4178 3.4764 3.4764 3.5234 3.5234 3.5392 3.5392 3.5897 3.5897 3.6137 3.6137 3.6707 3.6707 3.7049 3.7049 3.7313 3.7313 3.7958 3.7958 3.9304 3.9304 4.0074 4.0074 4.0497 4.0497 4.4067 4.4067 4.4262 4.4262 4.4501 4.4501 4.5553 4.5553 4.7130 4.7130 4.7393 4.7393 4.7518 4.7518 4.8408 4.8408 4.8955 4.8955 5.0110 5.0110 5.1979 5.1979 5.2172 5.2172 5.2388 5.2388 5.2573 5.2573 5.4382 5.4382 5.4854 5.4854 5.5634 5.5634 5.6187 5.6187 5.8018 5.8018 5.9153 5.9153 5.9623 5.9623 6.0325 6.0325 6.1551 6.1551 6.4818 6.4818 8.2866 8.2866 8.4276 8.4276 8.4590 8.4590 8.5093 8.5093 8.5731 8.5731 8.6067 8.6067 8.6535 8.6535 8.8013 8.8013 8.8511 8.8511 9.0164 9.0164 10.4168 10.4168 10.7359 10.7359 10.8141 10.8141 11.0081 11.0081 11.0695 11.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1370 ( 39746 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0080 -27.0080 -27.0080 -27.0080 -26.3717 -26.3717 -26.3717 -26.3717 -26.3397 -26.3397 -26.3397 -26.3397 -13.7021 -13.7021 -13.7019 -13.7019 -13.6318 -13.6318 -13.6316 -13.6316 -6.0842 -6.0842 -6.0806 -6.0806 -5.7964 -5.7964 -5.7747 -5.7747 -5.6320 -5.6320 -5.6190 -5.6190 -5.5911 -5.5911 -5.5624 -5.5624 -2.5799 -2.5799 -2.5775 -2.5775 -2.4246 -2.4246 -2.4169 -2.4169 -1.3014 -1.3014 -1.2987 -1.2987 -1.1093 -1.1093 -1.1047 -1.1047 -1.0253 -1.0253 -1.0105 -1.0105 -0.9758 -0.9758 -0.9663 -0.9663 2.1473 2.1473 2.1864 2.1864 2.5254 2.5254 2.5705 2.5705 3.0046 3.0046 3.0207 3.0207 3.3664 3.3664 3.4248 3.4248 3.4765 3.4765 3.5150 3.5150 3.5288 3.5288 3.5764 3.5764 3.6292 3.6292 3.6571 3.6571 3.7146 3.7146 3.7256 3.7256 3.8213 3.8213 3.9084 3.9084 4.0167 4.0167 4.0503 4.0503 4.4128 4.4128 4.4236 4.4236 4.4740 4.4740 4.5266 4.5266 4.7249 4.7249 4.7385 4.7385 4.7463 4.7463 4.8408 4.8408 4.8986 4.8986 5.0049 5.0049 5.1853 5.1853 5.1942 5.1942 5.2558 5.2558 5.2590 5.2590 5.4592 5.4592 5.4799 5.4799 5.5625 5.5625 5.6165 5.6165 5.8178 5.8178 5.8792 5.8792 5.9931 5.9931 6.0265 6.0265 6.2346 6.2346 6.3989 6.3989 8.3370 8.3370 8.4115 8.4115 8.4456 8.4456 8.4570 8.4570 8.5896 8.5896 8.6261 8.6261 8.7146 8.7146 8.7989 8.7990 8.8482 8.8482 8.9264 8.9264 10.5694 10.5694 10.8000 10.8000 10.8640 10.8640 11.0000 11.0000 11.0799 11.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 39734 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0080 -27.0080 -27.0080 -27.0080 -26.3717 -26.3717 -26.3717 -26.3717 -26.3397 -26.3397 -26.3397 -26.3397 -13.7315 -13.7315 -13.7309 -13.7309 -13.6027 -13.6027 -13.6026 -13.6026 -6.1862 -6.1862 -6.1600 -6.1600 -5.6622 -5.6622 -5.6526 -5.6526 -5.6416 -5.6416 -5.6352 -5.6352 -5.5903 -5.5903 -5.5683 -5.5683 -2.6709 -2.6709 -2.6702 -2.6702 -2.3633 -2.3633 -2.3438 -2.3438 -1.4413 -1.4413 -1.4387 -1.4387 -1.0942 -1.0942 -1.0911 -1.0911 -1.0535 -1.0535 -1.0006 -1.0006 -0.7703 -0.7703 -0.7402 -0.7402 1.9552 1.9552 1.9802 1.9802 2.5790 2.5790 2.6266 2.6266 2.9450 2.9450 3.0729 3.0729 3.2916 3.2916 3.3997 3.3997 3.4185 3.4185 3.4397 3.4397 3.4518 3.4518 3.5616 3.5616 3.5804 3.5804 3.6505 3.6505 3.7902 3.7902 3.8734 3.8734 3.9105 3.9105 3.9906 3.9906 4.2864 4.2864 4.3205 4.3205 4.3612 4.3612 4.3966 4.3966 4.4630 4.4630 4.4758 4.4758 4.7068 4.7068 4.7138 4.7138 4.8422 4.8422 4.9097 4.9097 4.9222 4.9222 4.9981 4.9981 5.0188 5.0188 5.0929 5.0929 5.2265 5.2265 5.2586 5.2586 5.3156 5.3156 5.3788 5.3788 5.6828 5.6828 5.7214 5.7214 5.7951 5.7951 5.9021 5.9021 6.1634 6.1634 6.1726 6.1726 6.2419 6.2419 6.3901 6.3901 8.1839 8.1839 8.2425 8.2425 8.4155 8.4155 8.5146 8.5146 8.5284 8.5284 8.5559 8.5559 8.7923 8.7923 8.8852 8.8852 8.9421 8.9421 8.9592 8.9592 9.7930 9.7930 10.1649 10.1649 10.2039 10.2039 10.4434 10.4434 10.7191 10.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1370 ( 39730 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0080 -27.0080 -27.0080 -27.0080 -26.3717 -26.3717 -26.3717 -26.3717 -26.3397 -26.3397 -26.3397 -26.3397 -13.7314 -13.7314 -13.7310 -13.7310 -13.6027 -13.6027 -13.6026 -13.6026 -6.1799 -6.1799 -6.1667 -6.1667 -5.6622 -5.6622 -5.6499 -5.6499 -5.6438 -5.6438 -5.6358 -5.6358 -5.5902 -5.5902 -5.5681 -5.5681 -2.6708 -2.6708 -2.6704 -2.6704 -2.3586 -2.3586 -2.3486 -2.3486 -1.4407 -1.4407 -1.4393 -1.4393 -1.0938 -1.0938 -1.0892 -1.0892 -1.0501 -1.0501 -1.0065 -1.0065 -0.7692 -0.7692 -0.7414 -0.7414 1.9620 1.9620 1.9751 1.9751 2.5723 2.5723 2.6328 2.6328 2.9608 2.9608 3.0698 3.0698 3.3061 3.3061 3.3780 3.3780 3.4105 3.4105 3.4341 3.4341 3.4694 3.4694 3.5502 3.5502 3.5820 3.5820 3.6490 3.6490 3.7920 3.7920 3.8652 3.8652 3.9083 3.9083 3.9930 3.9930 4.2832 4.2832 4.3138 4.3138 4.3669 4.3669 4.3945 4.3945 4.4678 4.4678 4.4802 4.4802 4.6919 4.6919 4.7270 4.7270 4.8410 4.8410 4.9079 4.9079 4.9235 4.9235 4.9844 4.9844 5.0331 5.0331 5.0853 5.0853 5.2056 5.2056 5.2810 5.2810 5.3218 5.3218 5.3786 5.3786 5.6757 5.6757 5.6981 5.6981 5.7858 5.7858 5.9449 5.9449 6.1745 6.1745 6.1906 6.1906 6.2276 6.2276 6.3895 6.3895 8.2058 8.2058 8.2579 8.2579 8.4122 8.4122 8.5087 8.5087 8.5836 8.5836 8.6208 8.6208 8.7339 8.7339 8.8267 8.8267 8.9229 8.9229 8.9501 8.9501 9.7906 9.7906 10.1138 10.1138 10.2720 10.2720 10.3809 10.3809 10.6335 10.6335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 39733 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0080 -27.0080 -27.0080 -27.0080 -26.3718 -26.3718 -26.3718 -26.3718 -26.3397 -26.3397 -26.3397 -26.3397 -13.6946 -13.6946 -13.6943 -13.6943 -13.6370 -13.6370 -13.6368 -13.6368 -6.0568 -6.0568 -6.0257 -6.0257 -5.8106 -5.8106 -5.7431 -5.7431 -5.6707 -5.6707 -5.6669 -5.6669 -5.6163 -5.6163 -5.5871 -5.5871 -2.5877 -2.5877 -2.5779 -2.5779 -2.4708 -2.4708 -2.4469 -2.4469 -1.3300 -1.3300 -1.3160 -1.3160 -1.2119 -1.2119 -1.1719 -1.1719 -1.0156 -1.0156 -0.9735 -0.9735 -0.8438 -0.8438 -0.8106 -0.8106 2.1351 2.1351 2.2763 2.2763 2.4570 2.4570 2.5431 2.5431 2.8996 2.8996 3.0698 3.0698 3.3487 3.3487 3.4160 3.4160 3.4675 3.4675 3.4962 3.4962 3.5412 3.5412 3.5762 3.5762 3.6473 3.6473 3.7002 3.7002 3.7086 3.7086 3.8034 3.8034 3.8426 3.8426 3.8742 3.8742 4.0461 4.0461 4.0989 4.0989 4.2638 4.2638 4.3287 4.3287 4.3412 4.3412 4.4323 4.4323 4.7544 4.7544 4.8346 4.8346 4.8806 4.8806 4.9100 4.9100 4.9264 4.9264 5.0119 5.0119 5.1315 5.1315 5.1629 5.1629 5.2618 5.2618 5.3086 5.3086 5.3774 5.3774 5.4382 5.4382 5.5574 5.5574 5.5970 5.5970 5.9958 5.9958 6.0618 6.0618 6.1283 6.1283 6.1924 6.1924 6.2193 6.2193 6.4756 6.4756 8.2587 8.2587 8.4135 8.4135 8.4560 8.4560 8.5408 8.5408 8.6415 8.6415 8.7536 8.7536 8.7754 8.7754 8.8911 8.8911 8.9299 8.9299 9.0487 9.0487 10.2074 10.2074 10.3187 10.3187 10.3837 10.3837 10.6077 10.6077 10.9273 10.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1370 ( 39752 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0080 -27.0080 -27.0080 -27.0080 -26.3718 -26.3718 -26.3718 -26.3718 -26.3397 -26.3397 -26.3397 -26.3397 -13.6946 -13.6946 -13.6943 -13.6943 -13.6370 -13.6370 -13.6368 -13.6368 -6.0500 -6.0500 -6.0340 -6.0340 -5.8005 -5.8005 -5.7666 -5.7666 -5.6541 -5.6541 -5.6425 -5.6425 -5.6278 -5.6278 -5.6016 -5.6016 -2.5853 -2.5853 -2.5803 -2.5803 -2.4649 -2.4649 -2.4528 -2.4528 -1.3280 -1.3280 -1.3179 -1.3179 -1.2029 -1.2029 -1.1814 -1.1814 -1.0154 -1.0154 -0.9733 -0.9733 -0.8428 -0.8428 -0.8115 -0.8115 2.1575 2.1575 2.2520 2.2520 2.4683 2.4683 2.5311 2.5311 2.9176 2.9176 3.0550 3.0550 3.3559 3.3559 3.4062 3.4062 3.4505 3.4505 3.5046 3.5046 3.5439 3.5439 3.5612 3.5612 3.6578 3.6578 3.7102 3.7102 3.7187 3.7187 3.8053 3.8053 3.8360 3.8360 3.8578 3.8578 4.0453 4.0453 4.0959 4.0959 4.2869 4.2869 4.3252 4.3252 4.3567 4.3567 4.4089 4.4089 4.7556 4.7556 4.8346 4.8346 4.8817 4.8817 4.9105 4.9105 4.9231 4.9231 5.0079 5.0079 5.1290 5.1290 5.1646 5.1646 5.2708 5.2708 5.3051 5.3051 5.3892 5.3892 5.4340 5.4340 5.5588 5.5588 5.5961 5.5961 6.0010 6.0010 6.0550 6.0550 6.1390 6.1390 6.1631 6.1631 6.2854 6.2854 6.4247 6.4247 8.3226 8.3226 8.3894 8.3894 8.4592 8.4592 8.4752 8.4752 8.7199 8.7199 8.7649 8.7649 8.7893 8.7893 8.8944 8.8944 8.9167 8.9167 8.9711 8.9711 10.2865 10.2865 10.3307 10.3307 10.4420 10.4420 10.6819 10.6819 10.8046 10.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 39776 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0081 -27.0081 -27.0081 -27.0081 -26.3720 -26.3720 -26.3719 -26.3719 -26.3398 -26.3398 -26.3398 -26.3398 -13.6768 -13.6768 -13.6765 -13.6765 -13.6509 -13.6509 -13.6507 -13.6507 -5.9754 -5.9754 -5.8960 -5.8960 -5.8257 -5.8257 -5.7903 -5.7903 -5.7215 -5.7215 -5.7182 -5.7182 -5.6916 -5.6916 -5.6159 -5.6159 -2.5780 -2.5780 -2.5751 -2.5751 -2.5387 -2.5387 -2.5179 -2.5179 -1.3637 -1.3637 -1.3560 -1.3560 -1.3213 -1.3213 -1.2950 -1.2950 -0.8500 -0.8500 -0.8108 -0.8108 -0.7598 -0.7598 -0.7259 -0.7259 2.1309 2.1309 2.2505 2.2505 2.4442 2.4442 2.5195 2.5195 2.8383 2.8383 3.1183 3.1183 3.3235 3.3235 3.4007 3.4007 3.4341 3.4341 3.5292 3.5292 3.5462 3.5462 3.6187 3.6187 3.6256 3.6256 3.6742 3.6742 3.6841 3.6841 3.8197 3.8197 3.9429 3.9429 3.9725 3.9725 4.1097 4.1097 4.1280 4.1280 4.1486 4.1486 4.2018 4.2018 4.2301 4.2301 4.3164 4.3164 4.7845 4.7845 4.7940 4.7940 4.8152 4.8152 4.9194 4.9194 5.0477 5.0477 5.0896 5.0896 5.1716 5.1716 5.1840 5.1840 5.2670 5.2670 5.3060 5.3060 5.4176 5.4176 5.4307 5.4307 5.4883 5.4883 5.5068 5.5068 6.1814 6.1814 6.2391 6.2391 6.3828 6.3828 6.4044 6.4044 6.4814 6.4814 6.4958 6.4958 8.3260 8.3260 8.4983 8.4983 8.5738 8.5738 8.6533 8.6533 8.6993 8.6993 8.8479 8.8479 8.8858 8.8858 9.0078 9.0078 9.0971 9.0971 9.1157 9.1157 9.8323 9.8323 9.9092 9.9092 10.1998 10.1998 10.2122 10.2122 10.2882 10.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1370 ( 39755 PWs) bands (ev): -50.2801 -50.2801 -50.2801 -50.2801 -27.0081 -27.0081 -27.0081 -27.0081 -26.3720 -26.3720 -26.3719 -26.3719 -26.3398 -26.3398 -26.3398 -26.3398 -13.6768 -13.6768 -13.6766 -13.6766 -13.6509 -13.6509 -13.6507 -13.6507 -5.9613 -5.9613 -5.9213 -5.9213 -5.8259 -5.8259 -5.7878 -5.7878 -5.7208 -5.7208 -5.7055 -5.7055 -5.6771 -5.6771 -5.6350 -5.6350 -2.5776 -2.5776 -2.5754 -2.5754 -2.5341 -2.5341 -2.5234 -2.5234 -1.3619 -1.3619 -1.3552 -1.3552 -1.3165 -1.3165 -1.3020 -1.3020 -0.8496 -0.8496 -0.8103 -0.8103 -0.7591 -0.7591 -0.7261 -0.7261 2.1381 2.1381 2.2439 2.2439 2.4323 2.4323 2.5308 2.5308 2.8759 2.8759 3.0211 3.0211 3.3670 3.3670 3.4049 3.4049 3.4661 3.4661 3.5256 3.5256 3.5531 3.5531 3.5900 3.5900 3.6303 3.6303 3.6706 3.6706 3.6946 3.6946 3.8007 3.8007 3.9395 3.9395 3.9697 3.9697 4.1126 4.1126 4.1330 4.1330 4.1674 4.1674 4.1948 4.1948 4.2488 4.2488 4.2942 4.2942 4.7853 4.7853 4.7928 4.7928 4.8150 4.8150 4.9189 4.9189 5.0483 5.0483 5.0872 5.0872 5.1723 5.1723 5.1823 5.1823 5.2669 5.2669 5.3052 5.3052 5.4346 5.4346 5.4425 5.4425 5.4804 5.4804 5.4959 5.4959 6.2305 6.2305 6.2862 6.2862 6.3651 6.3651 6.4026 6.4026 6.4397 6.4397 6.4458 6.4458 8.3964 8.3964 8.5002 8.5002 8.5555 8.5555 8.5791 8.5791 8.7958 8.7958 8.8551 8.8551 8.9290 8.9290 8.9631 8.9631 9.0035 9.0035 9.0520 9.0520 9.7717 9.7717 10.0950 10.0950 10.1427 10.1427 10.2898 10.2898 10.4349 10.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2688 ev ! total energy = -1047.29832567 Ry Harris-Foulkes estimate = -1047.29832568 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -555.75307184 Ry hartree contribution = 374.37268341 Ry xc contribution = -284.50958828 Ry ewald contribution = -581.40834896 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2TixCuSe2x2.save init_run : 7.14s CPU 7.35s WALL ( 1 calls) electrons : 343.98s CPU 354.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 6.28s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 306.91s CPU 316.48s WALL ( 12 calls) sum_band : 31.53s CPU 32.23s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.13s WALL ( 12 calls) newd : 5.70s CPU 6.14s WALL ( 12 calls) mix_rho : 0.11s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.04s WALL ( 300 calls) cegterg : 287.98s CPU 289.91s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.05s WALL ( 144 calls) addusdens : 0.73s CPU 1.21s WALL ( 12 calls) Called by *egterg: h_psi : 207.06s CPU 208.59s WALL ( 665 calls) s_psi : 14.38s CPU 14.40s WALL ( 665 calls) g_psi : 0.35s CPU 0.37s WALL ( 509 calls) cdiaghg : 32.02s CPU 32.18s WALL ( 641 calls) cegterg:over : 14.43s CPU 14.36s WALL ( 509 calls) cegterg:upda : 12.17s CPU 12.17s WALL ( 509 calls) cegterg:last : 5.76s CPU 5.75s WALL ( 156 calls) cdiaghg:chol : 1.66s CPU 1.68s WALL ( 641 calls) cdiaghg:inve : 1.29s CPU 1.32s WALL ( 641 calls) cdiaghg:para : 2.62s CPU 2.65s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 169.35s CPU 170.94s WALL ( 665 calls) h_psi:vnl : 36.72s CPU 36.69s WALL ( 665 calls) add_vuspsi : 19.32s CPU 19.32s WALL ( 665 calls) General routines calbec : 23.64s CPU 23.62s WALL ( 809 calls) fft : 0.28s CPU 0.28s WALL ( 230 calls) fftw : 185.16s CPU 186.93s WALL ( 334436 calls) Parallel routines fft_scatter : 111.90s CPU 112.83s WALL ( 334666 calls) PWSCF : 6m36.25s CPU 6m50.25s WALL This run was terminated on: 14: 8:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=