Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:42 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 39 39 10 3737 3737 518 Max 40 40 11 3748 3748 531 Sum 2869 2869 777 269553 269553 37745 bravais-lattice index = 14 lattice parameter (alat) = 10.5912 a.u. unit-cell volume = 2788.3475 (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)= 10.591158 celldm(2)= 1.000000 celldm(3)= 2.347019 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 2.347019 ) 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 0.426072 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 1.1735093 ) 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 ) ( 1.1735093 ) 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 ) ( -1.1735093 ) 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 ) ( -1.1735093 ) 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 ) ( -1.1735093 ) 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 ) ( -1.1735093 ) 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 ) ( 1.1735093 ) 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 ) ( 1.1735093 ) 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 0.1420242), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1420242), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1420242), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1420242), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1420242), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1420242), 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: 269553 G-vectors FFT dimensions: ( 64, 64, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.58 Mb ( 928, 182) NL pseudopotentials 4.33 Mb ( 464, 612) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3748) G-vector shells 0.01 Mb ( 1711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.31 Mb ( 928, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.40 Mb ( 612, 2, 182) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 151.68355, renormalised to 152.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 91.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 1.2 total cpu time spent up to now is 58.2 secs total energy = -1126.77970700 Ry Harris-Foulkes estimate = -1127.59686473 Ry estimated scf accuracy < 1.08800815 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 3.2 total cpu time spent up to now is 80.8 secs total energy = -1126.76402549 Ry Harris-Foulkes estimate = -1128.06276610 Ry estimated scf accuracy < 3.14848994 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 3.2 total cpu time spent up to now is 100.9 secs total energy = -1127.23752430 Ry Harris-Foulkes estimate = -1127.37926632 Ry estimated scf accuracy < 0.36526884 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 3.1 total cpu time spent up to now is 120.6 secs total energy = -1127.30464387 Ry Harris-Foulkes estimate = -1127.38079792 Ry estimated scf accuracy < 0.35000577 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 136.5 secs total energy = -1127.33002320 Ry Harris-Foulkes estimate = -1127.33804443 Ry estimated scf accuracy < 0.02428256 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.60E-05, avg # of iterations = 7.1 total cpu time spent up to now is 162.1 secs total energy = -1127.33513162 Ry Harris-Foulkes estimate = -1127.33558808 Ry estimated scf accuracy < 0.00218101 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 4.2 total cpu time spent up to now is 179.9 secs total energy = -1127.33530289 Ry Harris-Foulkes estimate = -1127.33533382 Ry estimated scf accuracy < 0.00010724 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-08, avg # of iterations = 3.5 total cpu time spent up to now is 200.7 secs total energy = -1127.33533172 Ry Harris-Foulkes estimate = -1127.33533708 Ry estimated scf accuracy < 0.00001639 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.8 total cpu time spent up to now is 219.1 secs total energy = -1127.33533491 Ry Harris-Foulkes estimate = -1127.33533525 Ry estimated scf accuracy < 0.00000127 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 2.1 total cpu time spent up to now is 236.3 secs total energy = -1127.33533506 Ry Harris-Foulkes estimate = -1127.33533507 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.5 total cpu time spent up to now is 257.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33699 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0527 -27.0527 -27.0527 -27.0527 -26.4173 -26.4173 -26.4173 -26.4173 -26.3875 -26.3875 -26.3875 -26.3875 -20.1996 -20.1996 -20.1994 -20.1994 -20.1318 -20.1318 -20.1318 -20.1318 -6.5139 -6.5139 -6.4110 -6.4110 -5.8280 -5.8280 -5.6759 -5.6759 -5.5579 -5.5579 -5.5557 -5.5557 -5.4824 -5.4824 -5.4802 -5.4802 -5.0535 -5.0535 -5.0531 -5.0531 -4.7196 -4.7196 -4.6863 -4.6863 -4.3071 -4.3071 -4.3055 -4.3055 -4.0365 -4.0365 -4.0361 -4.0361 -3.8683 -3.8683 -3.8620 -3.8620 -3.8435 -3.8435 -3.8307 -3.8307 1.1833 1.1833 1.3172 1.3172 1.9133 1.9133 2.3122 2.3122 2.4839 2.4839 2.7210 2.7210 2.7280 2.7280 2.8916 2.8916 2.9137 2.9137 2.9211 2.9211 2.9390 2.9390 2.9565 2.9565 3.0062 3.0062 3.1016 3.1016 3.4559 3.4559 3.4599 3.4599 3.9088 3.9088 3.9127 3.9127 3.9578 3.9578 4.1410 4.1410 4.1605 4.1605 4.1908 4.1908 4.2385 4.2385 4.2538 4.2538 4.3592 4.3592 4.3893 4.3893 4.6019 4.6019 4.6778 4.6778 4.7110 4.7110 4.7595 4.7595 4.8076 4.8076 4.8338 4.8338 4.8503 4.8503 4.8705 4.8705 5.0420 5.0420 5.0825 5.0825 5.1989 5.1989 5.2321 5.2321 5.8070 5.8070 5.9860 5.9860 5.9945 5.9945 6.0260 6.0260 6.0375 6.0375 6.1416 6.1416 8.0275 8.0275 8.1795 8.1795 8.4556 8.4556 8.5382 8.5382 8.6023 8.6023 8.7013 8.7013 8.7159 8.7159 8.8381 8.8381 8.8845 8.8845 8.9319 8.9319 8.9395 8.9395 10.2268 10.2268 10.3196 10.3196 10.7759 10.7759 11.0006 11.0006 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 0.1420 ( 33655 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0527 -27.0527 -27.0527 -27.0527 -26.4173 -26.4173 -26.4173 -26.4173 -26.3875 -26.3875 -26.3875 -26.3875 -20.1995 -20.1995 -20.1995 -20.1995 -20.1318 -20.1318 -20.1318 -20.1318 -6.4916 -6.4916 -6.4407 -6.4407 -5.7865 -5.7865 -5.7111 -5.7111 -5.5575 -5.5575 -5.5565 -5.5565 -5.4816 -5.4816 -5.4805 -5.4805 -5.0535 -5.0535 -5.0533 -5.0533 -4.7106 -4.7106 -4.6940 -4.6940 -4.3067 -4.3067 -4.3059 -4.3059 -4.0364 -4.0364 -4.0362 -4.0362 -3.8663 -3.8663 -3.8631 -3.8631 -3.8409 -3.8409 -3.8344 -3.8344 1.2147 1.2147 1.2815 1.2815 1.9817 1.9817 2.1569 2.1569 2.5868 2.5868 2.6845 2.6845 2.8012 2.8012 2.8960 2.8960 2.9069 2.9069 2.9278 2.9278 2.9299 2.9299 2.9500 2.9500 2.9948 2.9948 3.0673 3.0673 3.4580 3.4580 3.4600 3.4600 3.9116 3.9116 3.9136 3.9136 4.0074 4.0074 4.0993 4.0993 4.1660 4.1660 4.1797 4.1797 4.2448 4.2448 4.2513 4.2513 4.3636 4.3636 4.3787 4.3787 4.6321 4.6321 4.6827 4.6827 4.7089 4.7089 4.7512 4.7512 4.8129 4.8129 4.8294 4.8294 4.8328 4.8328 4.8557 4.8557 5.0514 5.0514 5.0713 5.0713 5.1894 5.1894 5.2117 5.2117 5.8987 5.8987 5.9829 5.9829 5.9878 5.9878 6.0167 6.0167 6.0490 6.0490 6.0890 6.0890 8.0860 8.0860 8.1622 8.1622 8.4882 8.4882 8.5540 8.5540 8.5875 8.5875 8.6365 8.6365 8.7384 8.7384 8.7467 8.7467 8.9120 8.9120 8.9169 8.9169 9.1897 9.1897 9.6981 9.6981 10.7070 10.7070 10.7900 10.7901 11.0903 11.0903 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 ( 33686 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0528 -27.0528 -27.0528 -27.0528 -26.4175 -26.4175 -26.4175 -26.4175 -26.3875 -26.3875 -26.3875 -26.3875 -20.1936 -20.1936 -20.1934 -20.1934 -20.1375 -20.1375 -20.1375 -20.1375 -6.4277 -6.4277 -6.3648 -6.3648 -5.7831 -5.7831 -5.7096 -5.7096 -5.6957 -5.6957 -5.6251 -5.6251 -5.5728 -5.5728 -5.4941 -5.4941 -4.9910 -4.9910 -4.9890 -4.9890 -4.7300 -4.7300 -4.7175 -4.7175 -4.2402 -4.2402 -4.2376 -4.2376 -4.0371 -4.0371 -4.0341 -4.0341 -3.8950 -3.8950 -3.8883 -3.8883 -3.8636 -3.8636 -3.8553 -3.8553 1.3404 1.3404 1.4042 1.4042 2.0256 2.0256 2.3417 2.3417 2.5590 2.5590 2.6230 2.6230 2.6417 2.6417 2.9008 2.9008 2.9229 2.9229 2.9547 2.9547 2.9767 2.9767 3.0267 3.0267 3.0594 3.0594 3.0776 3.0776 3.3726 3.3726 3.3965 3.3965 3.6675 3.6675 3.7787 3.7787 3.9728 3.9728 4.0347 4.0347 4.0594 4.0594 4.1103 4.1103 4.1435 4.1435 4.2083 4.2083 4.3093 4.3093 4.3798 4.3798 4.5080 4.5080 4.6182 4.6182 4.7171 4.7171 4.7635 4.7635 4.8076 4.8076 4.8765 4.8765 4.9501 4.9501 5.0313 5.0313 5.1545 5.1545 5.2032 5.2032 5.2991 5.2991 5.4005 5.4005 5.7638 5.7638 5.7914 5.7914 5.8699 5.8699 5.9210 5.9210 5.9432 5.9432 6.2242 6.2242 8.2297 8.2297 8.2407 8.2407 8.4592 8.4592 8.5207 8.5207 8.5436 8.5436 8.6786 8.6786 8.7395 8.7395 8.8355 8.8355 8.9674 8.9674 8.9747 8.9747 9.5649 9.5649 10.4871 10.4871 10.6845 10.6845 11.0294 11.0294 11.3435 11.3438 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 0.1420 ( 33642 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0528 -27.0528 -27.0528 -27.0528 -26.4175 -26.4175 -26.4175 -26.4175 -26.3875 -26.3875 -26.3875 -26.3875 -20.1935 -20.1935 -20.1935 -20.1935 -20.1375 -20.1375 -20.1375 -20.1375 -6.4132 -6.4132 -6.3819 -6.3819 -5.7636 -5.7636 -5.7270 -5.7270 -5.6839 -5.6839 -5.6523 -5.6523 -5.5429 -5.5429 -5.5077 -5.5077 -4.9905 -4.9905 -4.9895 -4.9895 -4.7271 -4.7271 -4.7205 -4.7205 -4.2396 -4.2396 -4.2383 -4.2383 -4.0363 -4.0363 -4.0348 -4.0348 -3.8968 -3.8968 -3.8871 -3.8871 -3.8639 -3.8639 -3.8545 -3.8545 1.3564 1.3564 1.3884 1.3884 2.0804 2.0804 2.2214 2.2214 2.6259 2.6259 2.6364 2.6364 2.6833 2.6833 2.8364 2.8364 2.9252 2.9252 2.9463 2.9463 3.0016 3.0016 3.0334 3.0334 3.0547 3.0547 3.0610 3.0610 3.3774 3.3774 3.3893 3.3893 3.6973 3.6973 3.7548 3.7548 3.9742 3.9742 4.0202 4.0202 4.0707 4.0707 4.1059 4.1059 4.1595 4.1595 4.1933 4.1933 4.3258 4.3258 4.3658 4.3658 4.5080 4.5080 4.6151 4.6151 4.7219 4.7219 4.7738 4.7738 4.8033 4.8033 4.8652 4.8652 4.9523 4.9523 5.0122 5.0122 5.1579 5.1579 5.1871 5.1871 5.3299 5.3299 5.3787 5.3787 5.7715 5.7715 5.7878 5.7878 5.8803 5.8803 5.9002 5.9002 6.0315 6.0315 6.1673 6.1673 8.2506 8.2506 8.2573 8.2573 8.4847 8.4847 8.5151 8.5151 8.6000 8.6000 8.7231 8.7231 8.7401 8.7401 8.7820 8.7820 8.8932 8.8932 8.9195 8.9195 9.7275 9.7275 10.1015 10.1015 10.9812 10.9812 11.0866 11.0866 11.4006 11.4007 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 ( 33690 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0530 -27.0530 -27.0530 -27.0530 -26.4178 -26.4178 -26.4178 -26.4178 -26.3876 -26.3876 -26.3876 -26.3876 -20.1793 -20.1793 -20.1792 -20.1792 -20.1513 -20.1513 -20.1513 -20.1513 -6.2503 -6.2503 -6.2102 -6.2102 -5.9195 -5.9195 -5.8103 -5.8103 -5.7596 -5.7596 -5.7068 -5.7068 -5.6730 -5.6730 -5.5533 -5.5533 -4.8987 -4.8987 -4.8821 -4.8821 -4.7933 -4.7933 -4.7741 -4.7741 -4.1192 -4.1192 -4.1137 -4.1137 -4.0208 -4.0208 -4.0127 -4.0127 -3.9580 -3.9580 -3.9508 -3.9508 -3.9211 -3.9211 -3.8940 -3.8940 1.6593 1.6593 1.7235 1.7235 2.0557 2.0557 2.1663 2.1663 2.5282 2.5282 2.6628 2.6628 2.7603 2.7603 2.9539 2.9539 2.9557 2.9557 3.0138 3.0138 3.0368 3.0368 3.0813 3.0813 3.1457 3.1457 3.1976 3.1976 3.2169 3.2169 3.2219 3.2219 3.3699 3.3699 3.5391 3.5391 3.5557 3.5557 3.6844 3.6844 3.9809 3.9809 4.0029 4.0029 4.0365 4.0365 4.1129 4.1129 4.4502 4.4502 4.4904 4.4904 4.5364 4.5364 4.6432 4.6432 4.6958 4.6958 4.8280 4.8280 4.9486 4.9486 4.9711 4.9711 5.0000 5.0000 5.0332 5.0332 5.2064 5.2064 5.2774 5.2774 5.3593 5.3593 5.4244 5.4244 5.6095 5.6095 5.7327 5.7327 5.7433 5.7433 5.8906 5.8906 5.9208 5.9208 6.2906 6.2906 8.2046 8.2046 8.4988 8.4988 8.5399 8.5399 8.5850 8.5850 8.6507 8.6507 8.6993 8.6993 8.7088 8.7088 8.8510 8.8510 8.9385 8.9385 9.1501 9.1501 10.5565 10.5565 11.2325 11.2325 11.2349 11.2349 11.2385 11.2385 11.5198 11.5199 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 0.1420 ( 33675 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0530 -27.0530 -27.0530 -27.0530 -26.4178 -26.4178 -26.4178 -26.4178 -26.3876 -26.3876 -26.3876 -26.3876 -20.1793 -20.1793 -20.1792 -20.1792 -20.1513 -20.1513 -20.1513 -20.1513 -6.2413 -6.2413 -6.2214 -6.2214 -5.9026 -5.9026 -5.8556 -5.8556 -5.7330 -5.7330 -5.6922 -5.6922 -5.6549 -5.6549 -5.5835 -5.5835 -4.8943 -4.8943 -4.8859 -4.8859 -4.7883 -4.7883 -4.7785 -4.7785 -4.1180 -4.1180 -4.1151 -4.1151 -4.0186 -4.0186 -4.0135 -4.0135 -3.9565 -3.9565 -3.9527 -3.9527 -3.9147 -3.9147 -3.9008 -3.9008 1.6772 1.6772 1.7095 1.7095 2.0827 2.0827 2.1382 2.1382 2.5399 2.5399 2.5932 2.5932 2.8554 2.8554 2.9417 2.9417 2.9582 2.9582 2.9930 2.9930 3.0401 3.0401 3.0575 3.0575 3.1409 3.1409 3.1817 3.1817 3.2266 3.2266 3.2413 3.2413 3.3980 3.3980 3.4690 3.4690 3.6087 3.6087 3.6661 3.6661 3.9984 3.9984 4.0255 4.0255 4.0274 4.0274 4.0823 4.0823 4.4638 4.4638 4.4845 4.4845 4.5348 4.5348 4.6406 4.6406 4.6998 4.6998 4.8167 4.8167 4.9500 4.9500 4.9605 4.9605 5.0072 5.0072 5.0280 5.0280 5.2261 5.2261 5.2653 5.2653 5.3631 5.3631 5.4170 5.4170 5.6256 5.6256 5.6965 5.6965 5.7829 5.7829 5.8571 5.8571 6.0293 6.0293 6.2076 6.2076 8.2780 8.2780 8.4242 8.4242 8.5409 8.5409 8.5556 8.5556 8.6509 8.6509 8.6818 8.6818 8.8295 8.8295 8.8656 8.8656 8.9297 8.9297 9.0542 9.0542 10.7013 10.7013 11.0220 11.0220 11.3594 11.3594 11.3642 11.3642 11.5832 11.5833 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 ( 33669 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0529 -27.0529 -27.0529 -27.0529 -26.4177 -26.4177 -26.4177 -26.4177 -26.3876 -26.3876 -26.3876 -26.3876 -20.1886 -20.1886 -20.1884 -20.1884 -20.1423 -20.1423 -20.1422 -20.1422 -6.3456 -6.3456 -6.3269 -6.3269 -5.7663 -5.7663 -5.7532 -5.7532 -5.7451 -5.7451 -5.7250 -5.7250 -5.5818 -5.5818 -5.5564 -5.5564 -4.9422 -4.9422 -4.9411 -4.9411 -4.7441 -4.7441 -4.7330 -4.7330 -4.1855 -4.1855 -4.1836 -4.1836 -4.0380 -4.0380 -4.0358 -4.0358 -3.9455 -3.9455 -3.9072 -3.9072 -3.8700 -3.8700 -3.8481 -3.8481 1.4641 1.4641 1.4678 1.4678 2.0982 2.0982 2.3096 2.3096 2.4468 2.4468 2.6194 2.6194 2.7011 2.7011 2.9104 2.9104 2.9289 2.9289 2.9326 2.9326 2.9945 2.9945 3.0596 3.0596 3.0878 3.0878 3.1386 3.1386 3.3128 3.3128 3.3914 3.3914 3.6018 3.6018 3.6266 3.6266 3.8619 3.8619 3.9249 3.9249 3.9547 3.9547 4.0079 4.0079 4.0272 4.0272 4.1673 4.1673 4.4093 4.4093 4.4427 4.4427 4.5729 4.5729 4.6998 4.6998 4.7255 4.7255 4.7356 4.7356 4.7710 4.7710 4.8844 4.8844 4.9826 4.9826 5.0441 5.0441 5.1110 5.1110 5.1865 5.1865 5.4669 5.4669 5.5139 5.5139 5.5935 5.5935 5.7269 5.7269 5.9171 5.9171 6.0109 6.0109 6.0246 6.0246 6.2511 6.2511 8.2388 8.2388 8.3540 8.3540 8.4962 8.4962 8.5180 8.5180 8.5957 8.5957 8.6231 8.6231 8.8473 8.8473 8.9188 8.9188 9.0171 9.0171 9.0307 9.0307 9.8155 9.8155 10.4184 10.4184 10.8878 10.8878 10.9884 10.9885 11.3844 11.3844 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 0.1420 ( 33695 PWs) bands (ev): -50.3036 -50.3036 -50.3036 -50.3036 -27.0529 -27.0529 -27.0529 -27.0529 -26.4177 -26.4177 -26.4177 -26.4177 -26.3876 -26.3876 -26.3876 -26.3876 -20.1885 -20.1885 -20.1884 -20.1884 -20.1423 -20.1423 -20.1422 -20.1422 -6.3415 -6.3415 -6.3311 -6.3311 -5.7666 -5.7666 -5.7548 -5.7548 -5.7433 -5.7433 -5.7252 -5.7252 -5.5813 -5.5813 -5.5560 -5.5560 -4.9424 -4.9424 -4.9412 -4.9412 -4.7421 -4.7421 -4.7353 -4.7353 -4.1856 -4.1856 -4.1838 -4.1838 -4.0377 -4.0377 -4.0357 -4.0357 -3.9432 -3.9432 -3.9102 -3.9102 -3.8695 -3.8695 -3.8479 -3.8479 1.4638 1.4638 1.4690 1.4690 2.1314 2.1314 2.2547 2.2547 2.4617 2.4617 2.6107 2.6107 2.7615 2.7615 2.8694 2.8694 2.9189 2.9189 2.9282 2.9282 2.9998 2.9998 3.0542 3.0542 3.0968 3.0968 3.1386 3.1386 3.3124 3.3124 3.3913 3.3913 3.6025 3.6025 3.6206 3.6206 3.8640 3.8640 3.9042 3.9042 3.9760 3.9760 4.0009 4.0009 4.0351 4.0351 4.1660 4.1660 4.4035 4.4035 4.4456 4.4456 4.5730 4.5730 4.6984 4.6984 4.7321 4.7321 4.7390 4.7390 4.7660 4.7660 4.8782 4.8782 4.9829 4.9829 5.0461 5.0461 5.1109 5.1109 5.1790 5.1790 5.4701 5.4701 5.5023 5.5023 5.5844 5.5844 5.7406 5.7406 5.9647 5.9647 6.0141 6.0141 6.0292 6.0292 6.2143 6.2143 8.2797 8.2797 8.3547 8.3547 8.4728 8.4728 8.5397 8.5397 8.6347 8.6347 8.7152 8.7152 8.7700 8.7700 8.9254 8.9254 8.9436 8.9436 8.9929 8.9929 9.8671 9.8671 10.2934 10.2934 10.9690 10.9690 11.0636 11.0637 11.4163 11.4163 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 ( 33713 PWs) bands (ev): -50.3035 -50.3035 -50.3035 -50.3035 -27.0531 -27.0531 -27.0531 -27.0531 -26.4179 -26.4179 -26.4179 -26.4179 -26.3877 -26.3877 -26.3877 -26.3877 -20.1767 -20.1767 -20.1766 -20.1766 -20.1536 -20.1536 -20.1534 -20.1534 -6.2302 -6.2302 -6.1394 -6.1394 -5.9525 -5.9525 -5.8240 -5.8240 -5.8056 -5.8056 -5.7715 -5.7715 -5.6566 -5.6566 -5.5844 -5.5844 -4.8782 -4.8782 -4.8529 -4.8529 -4.8023 -4.8023 -4.7652 -4.7652 -4.1076 -4.1076 -4.0906 -4.0906 -4.0382 -4.0382 -4.0118 -4.0118 -3.9825 -3.9825 -3.9404 -3.9404 -3.8996 -3.8996 -3.8757 -3.8757 1.6512 1.6512 1.7763 1.7763 1.9742 1.9742 2.1209 2.1209 2.4505 2.4505 2.6890 2.6890 2.8008 2.8008 2.9346 2.9346 2.9391 2.9391 3.0142 3.0142 3.0290 3.0290 3.0634 3.0634 3.1693 3.1693 3.1817 3.1817 3.2663 3.2663 3.3095 3.3095 3.4474 3.4474 3.4556 3.4556 3.5450 3.5450 3.6966 3.6966 3.8572 3.8572 3.9104 3.9104 3.9467 3.9467 4.0399 4.0399 4.5249 4.5249 4.5999 4.5999 4.6250 4.6250 4.6547 4.6547 4.6863 4.6863 4.8021 4.8021 4.8842 4.8842 4.9157 4.9157 5.0076 5.0076 5.0748 5.0748 5.1345 5.1345 5.2180 5.2180 5.3372 5.3372 5.3986 5.3986 5.7585 5.7585 5.9020 5.9020 5.9316 5.9316 5.9626 5.9626 6.0516 6.0516 6.2976 6.2976 8.2514 8.2514 8.4566 8.4566 8.4920 8.4920 8.6207 8.6207 8.6943 8.6943 8.7891 8.7891 8.9015 8.9015 8.9388 8.9388 9.0452 9.0452 9.1698 9.1698 10.3948 10.3948 10.7424 10.7424 10.8553 10.8553 10.9684 10.9684 11.4099 11.4099 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 0.1420 ( 33714 PWs) bands (ev): -50.3035 -50.3035 -50.3035 -50.3035 -27.0531 -27.0531 -27.0531 -27.0531 -26.4179 -26.4179 -26.4179 -26.4179 -26.3877 -26.3877 -26.3877 -26.3877 -20.1767 -20.1767 -20.1766 -20.1766 -20.1536 -20.1536 -20.1534 -20.1534 -6.2130 -6.2130 -6.1676 -6.1676 -5.9365 -5.9365 -5.8741 -5.8741 -5.7705 -5.7705 -5.7038 -5.7038 -5.6865 -5.6865 -5.6153 -5.6153 -4.8712 -4.8712 -4.8583 -4.8583 -4.7928 -4.7928 -4.7739 -4.7739 -4.1033 -4.1033 -4.0946 -4.0946 -4.0334 -4.0334 -4.0145 -4.0145 -3.9830 -3.9830 -3.9414 -3.9414 -3.8982 -3.8982 -3.8774 -3.8774 1.6741 1.6741 1.7519 1.7519 2.0050 2.0050 2.0827 2.0827 2.4892 2.4892 2.6410 2.6410 2.8319 2.8319 2.9264 2.9264 2.9392 2.9392 2.9839 2.9839 3.0249 3.0249 3.0629 3.0629 3.1784 3.1784 3.2195 3.2195 3.2561 3.2561 3.3201 3.3201 3.4157 3.4157 3.4437 3.4437 3.5643 3.5643 3.6816 3.6816 3.8862 3.8862 3.9278 3.9278 3.9444 3.9444 4.0116 4.0116 4.5289 4.5289 4.5990 4.5990 4.6276 4.6276 4.6481 4.6481 4.6851 4.6851 4.7954 4.7954 4.8879 4.8879 4.9134 4.9134 5.0183 5.0183 5.0701 5.0701 5.1447 5.1447 5.2092 5.2092 5.3438 5.3438 5.3924 5.3924 5.7811 5.7811 5.8852 5.8852 5.9421 5.9421 5.9790 5.9790 6.0774 6.0774 6.2384 6.2384 8.3257 8.3257 8.4476 8.4476 8.4856 8.4856 8.5142 8.5142 8.7950 8.7950 8.8154 8.8154 8.8968 8.8968 8.9650 8.9650 9.0170 9.0170 9.0777 9.0777 10.4871 10.4871 10.6608 10.6608 11.0217 11.0217 11.0491 11.0491 11.3642 11.3642 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 ( 33734 PWs) bands (ev): -50.3035 -50.3035 -50.3035 -50.3035 -27.0533 -27.0533 -27.0533 -27.0533 -26.4182 -26.4182 -26.4182 -26.4182 -26.3878 -26.3878 -26.3878 -26.3878 -20.1707 -20.1707 -20.1705 -20.1705 -20.1590 -20.1590 -20.1588 -20.1588 -6.1653 -6.1653 -6.0109 -6.0109 -5.9771 -5.9771 -5.9563 -5.9563 -5.9024 -5.9024 -5.7329 -5.7329 -5.7020 -5.7020 -5.6175 -5.6175 -4.8412 -4.8412 -4.8272 -4.8272 -4.8129 -4.8129 -4.7789 -4.7789 -4.0971 -4.0971 -4.0863 -4.0863 -4.0734 -4.0734 -4.0445 -4.0445 -3.9256 -3.9256 -3.9046 -3.9046 -3.8740 -3.8740 -3.8579 -3.8579 1.6515 1.6515 1.7728 1.7728 1.8999 1.8999 2.0242 2.0242 2.4245 2.4245 2.7242 2.7242 2.8632 2.8632 2.8864 2.8864 2.9194 2.9194 3.0449 3.0449 3.0537 3.0537 3.1027 3.1027 3.1462 3.1462 3.1958 3.1958 3.2947 3.2947 3.3338 3.3338 3.3952 3.3952 3.5242 3.5242 3.5918 3.5918 3.7109 3.7109 3.7382 3.7382 3.8051 3.8051 3.8140 3.8140 3.9304 3.9304 4.5622 4.5622 4.5738 4.5738 4.5927 4.5927 4.6998 4.6998 4.7862 4.7862 4.8185 4.8185 4.8795 4.8795 4.9151 4.9151 4.9754 4.9754 5.0438 5.0438 5.1887 5.1887 5.1990 5.1990 5.2389 5.2389 5.2925 5.2925 5.9151 5.9151 5.9717 5.9717 6.2064 6.2064 6.2513 6.2513 6.2872 6.2872 6.3243 6.3243 8.3414 8.3414 8.4722 8.4722 8.5938 8.5938 8.6765 8.6765 8.7356 8.7356 8.9145 8.9145 8.9676 8.9676 9.1386 9.1386 9.2134 9.2134 9.2169 9.2169 10.2288 10.2288 10.3199 10.3199 10.5041 10.5041 10.7273 10.7273 10.7343 10.7344 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 0.1420 ( 33736 PWs) bands (ev): -50.3035 -50.3035 -50.3035 -50.3035 -27.0533 -27.0533 -27.0533 -27.0533 -26.4182 -26.4182 -26.4182 -26.4182 -26.3878 -26.3878 -26.3878 -26.3878 -20.1707 -20.1707 -20.1705 -20.1705 -20.1590 -20.1590 -20.1588 -20.1588 -6.1405 -6.1405 -6.0579 -6.0579 -6.0113 -6.0113 -5.9630 -5.9630 -5.7990 -5.7990 -5.7319 -5.7319 -5.7061 -5.7061 -5.6566 -5.6566 -4.8350 -4.8350 -4.8281 -4.8281 -4.8074 -4.8074 -4.7889 -4.7889 -4.0926 -4.0926 -4.0875 -4.0875 -4.0683 -4.0683 -4.0532 -4.0532 -3.9249 -3.9249 -3.9041 -3.9041 -3.8732 -3.8732 -3.8583 -3.8583 1.6727 1.6727 1.7924 1.7924 1.8730 1.8730 1.9977 1.9977 2.4804 2.4804 2.6323 2.6323 2.8915 2.8915 2.9053 2.9053 2.9161 2.9161 3.0461 3.0461 3.0570 3.0570 3.0805 3.0805 3.1552 3.1552 3.2085 3.2085 3.2787 3.2787 3.2869 3.2869 3.4547 3.4547 3.5217 3.5217 3.6180 3.6180 3.6846 3.6846 3.7584 3.7584 3.7885 3.7885 3.8394 3.8394 3.9056 3.9056 4.5626 4.5626 4.5752 4.5752 4.5908 4.5908 4.6988 4.6988 4.7869 4.7869 4.8164 4.8164 4.8811 4.8811 4.9110 4.9110 4.9760 4.9760 5.0417 5.0417 5.1970 5.1970 5.2112 5.2112 5.2381 5.2381 5.2796 5.2796 5.9662 5.9662 6.0182 6.0182 6.1994 6.1994 6.2181 6.2181 6.2677 6.2677 6.2732 6.2732 8.4136 8.4136 8.4993 8.4993 8.5686 8.5686 8.5760 8.5760 8.8497 8.8497 8.9487 8.9487 9.0237 9.0237 9.0662 9.0662 9.1024 9.1024 9.1537 9.1537 10.1788 10.1788 10.4576 10.4576 10.5181 10.5181 10.8611 10.8612 10.9064 10.9064 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 7.7391 ev ! total energy = -1127.33533507 Ry Harris-Foulkes estimate = -1127.33533508 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -550.62642225 Ry hartree contribution = 372.23712858 Ry xc contribution = -325.91832315 Ry ewald contribution = -623.02771825 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Rb2TixCuS2x2.save init_run : 6.30s CPU 6.67s WALL ( 1 calls) electrons : 239.68s CPU 247.30s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 5.85s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 209.24s CPU 214.51s WALL ( 12 calls) sum_band : 27.24s CPU 28.50s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 3.14s CPU 4.28s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.87s WALL ( 300 calls) cegterg : 196.63s CPU 201.67s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.95s WALL ( 144 calls) addusdens : 1.28s CPU 2.33s WALL ( 12 calls) Called by *egterg: h_psi : 119.78s CPU 121.32s WALL ( 654 calls) s_psi : 19.23s CPU 19.12s WALL ( 654 calls) g_psi : 0.26s CPU 0.28s WALL ( 498 calls) cdiaghg : 30.30s CPU 30.46s WALL ( 630 calls) cegterg:over : 12.02s CPU 12.06s WALL ( 498 calls) cegterg:upda : 9.44s CPU 9.46s WALL ( 498 calls) cegterg:last : 4.87s CPU 4.85s WALL ( 156 calls) cdiaghg:chol : 1.50s CPU 1.57s WALL ( 630 calls) cdiaghg:inve : 1.23s CPU 1.22s WALL ( 630 calls) cdiaghg:para : 2.51s CPU 2.49s WALL ( 1260 calls) Called by h_psi: h_psi:vloc : 85.17s CPU 86.49s WALL ( 654 calls) h_psi:vnl : 33.67s CPU 33.92s WALL ( 654 calls) add_vuspsi : 17.03s CPU 17.34s WALL ( 654 calls) General routines calbec : 22.62s CPU 22.56s WALL ( 798 calls) fft : 0.25s CPU 0.26s WALL ( 230 calls) fftw : 96.62s CPU 98.16s WALL ( 332248 calls) Parallel routines fft_scatter : 48.87s CPU 49.68s WALL ( 332478 calls) PWSCF : 4m19.54s CPU 4m33.65s WALL This run was terminated on: 15:53:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=